CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192394_p7 (2534767)

Formula C₄₈H₆₃N₈O₄

MW 816.08

InChIKey BXAWAIYNEJHEJJ-HJYZNEJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 123

Number_Heavy_Atoms 60

Number_Rings 8

Number_Bonds 130

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.42

logP 8.9051

PSA 134.92

MR 249.738

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.7543

PM7_Total_Energy_ev -9411.21739

PM7_Electronic_Energy_ev -114478.34796

PM7_Dipole_Debye 12.87805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 791.26

PM7_COSMO_Volue_cubic_ang 1036.67

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 6.825

PM7_Global_Hardness_ev 3.4125

PM7_Global_Softness_ev 0.29304029304029305

PM7_Chemical_Potential_ev -6.9365

PM7_Electronigativity_ev 6.9365

PM7_Back_Donation_Energy_ev -0.853125

PM7_Electrophilicity_ev 7.049821575091575

OPENEYE_Name ~{N}-[3-[2-[4-[4-[8-[[2-(1-adamantyl)acetyl]amino]octyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)n2c3c(cnc(n3)Nc4ccc(cc4OC)N5CC[NH+](CC5)CCCCCCCCNC(=O)CC67CC8CC(C6)CC(C8)C7)c(cc2=O)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1)n1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CC[NH+](CC1)CCCCCCCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C

InChI 1/C48H62N8O4/c1-4-43(57)51-37-12-11-13-39(26-37)56-45(59)22-33(2)40-32-50-47(53-46(40)56)52-41-15-14-38(27-42(41)60-3)55-20-18-54(19-21-55)17-10-8-6-5-7-9-16-49-44(58)31-48-28-34-23-35(29-48)25-36(24-34)30-48/h4,11-15,22,26-27,32,34-36H,1,5-10,16-21,23-25,28-31H2,2-3H3,(H,49,58)(H,51,57)(H,50,52,53)/p+1/fC48H63N8O4/h49,51-52,54H/q+1

InChI_3D 1S/C48H62N8O4/c1-4-43(57)51-37-12-11-13-39(26-37)56-45(59)22-33(2)40-32-50-47(53-46(40)56)52-41-15-14-38(27-42(41)60-3)55-20-18-54(19-21-55)17-10-8-6-5-7-9-16-49-44(58)31-48-28-34-23-35(29-48)25-36(24-34)30-48/h4,11-15,22,26-27,32,34-36H,1,5-10,16-21,23-25,28-31H2,2-3H3,(H,49,58)(H,51,57)(H,50,52,53)/p+1/t34-,35+,36-,48-

AuxInfo 1/1/N:20,38,39,21,42,41,44,43,46,45,1,4,2,3,5,48,47,32,33,30,31,17,24,25,26,6,7,27,28,29,40,8,18,34,35,36,12,11,10,9,13,14,22,23,19,15,16,37,56,49,55,54,50,53,52,51,58,59,57,60/E:(18,19)(20,21)(23,24,25)(28,29,30)(34,35,36)/F:m/E:m/rA:123nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;d20;s21;;;;;;;;;;s30;s31;s24s25s27;s24s26s28;s25s26s29;s27s28s29;s18;;s23s37;;s41;s41;s42;s43;s44;s45;s46;s8d16;d15s16;s10s15s19;s11s30s31;s32s33s47;s13s16;s12s22;s23s48;d19;d22;d23;s14s39;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s54;s55;s56;s53;/rC:-1.741,-3.0023,0;-1.7365,-2.0023,0;-3.4634,-3.7522,0;-.8712,-3.5063,0;-3.4649,-2.7522,0;-.0014,-2.0051,0;-5.1986,-3.7598,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8711,-1.5011,0;-4.3258,-4.2585,0;.003,-3.0102,0;-4.3376,-2.2534,0;-5.2089,-2.7547,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;1.7303,-6.0129,0;1.7319,-5.0129,0;.8666,-4.5116,0;-11.5318,-14.5922,0;-12.9748,-19.0363,0;-14.5852,-17.7525,0;-13.9475,-17.4354,0;-12.832,-17.2676,0;-12.3146,-17.0085,0;-13.8208,-15.7813,0;-5.1845,-5.7612,0;-3.4497,-5.7511,0;-5.1787,-6.7663,0;-3.4439,-6.7562,0;-13.5775,-18.1118,0;-13.0158,-17.7987,0;-14.5285,-16.5996,0;-12.8114,-16.1293,0;-.8763,2.5102,0;-6.9409,-2.7622,0;-12.1716,-15.3607,0;-7.3474,-10.9193,0;-7.9872,-11.6878,0;-6.7076,-10.1507,0;-8.627,-12.4564,0;-6.0678,-9.3822,0;-9.2667,-13.2249,0;-5.428,-8.6136,0;-9.9065,-13.9934,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.32,-5.2585,0;-4.3083,-7.2687,0;-4.3401,-.5034,0;.8682,-3.5116,0;-10.5463,-14.762,0;.866,-.5001,0;-.0002,-5.0102,0;-11.8775,-13.6538,0;-6.0771,-2.2585,0;-2.1747,-3.251,0;-2.1691,-1.7516,0;-3.0293,-4.0004,0;-.8735,-4.0063,0;-3.0326,-2.501,0;.4313,-1.7545,0;-5.6297,-4.0129,0;-2.6069,2.0113,0;.4316,1.2558,0;2.1629,-6.2636,0;1.2969,-6.2622,0;2.1653,-4.7636,0;-13.2777,-19.434,0;-12.4984,-19.1883,0;-15.0798,-17.6793,0;-14.7063,-18.2376,0;-14.4279,-17.5741,0;-13.9701,-17.9349,0;-12.5669,-17.6915,0;-12.3502,-17.134,0;-11.9794,-17.3795,0;-11.909,-16.7161,0;-13.5993,-15.333,0;-14.2374,-15.5048,0;-5.3574,-5.292,0;-5.6765,-5.8504,0;-2.9568,-5.8346,0;-3.2823,-5.2799,0;-5.6714,-6.6814,0;-5.3487,-7.2364,0;-3.2683,-7.2243,0;-2.9522,-6.6655,0;-13.8872,-18.5044,0;-12.5455,-17.9684,0;-14.9926,-16.4137,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;-6.689,-3.1942,0;-7.1928,-2.3303,0;-7.3728,-3.0141,0;-12.5559,-15.0408,0;-11.7873,-15.6806,0;-6.9631,-11.2392,0;-7.7316,-10.5994,0;-8.3714,-11.3679,0;-7.6029,-12.0077,0;-6.3233,-10.4706,0;-7.0918,-9.8308,0;-9.0112,-12.1365,0;-8.2427,-12.7763,0;-5.6835,-9.7021,0;-6.452,-9.0623,0;-9.651,-12.905,0;-8.8825,-13.5448,0;-5.0437,-8.9335,0;-5.8122,-8.2937,0;-10.2908,-13.6735,0;-9.5223,-14.3133,0;-4.7735,-.254,0;1.3016,-3.2622,0;-10.3735,-15.2312,0;-3.984,-7.6492,0;

Duplicates CHEMBL5192394_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p7.sdf

Formula	C₄₈H₆₃N₈O₄
MW	816.08
InChIKey	BXAWAIYNEJHEJJ-HJYZNEJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	123
Number_Heavy_Atoms	60
Number_Rings	8
Number_Bonds	130
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.42
logP	8.9051
PSA	134.92
MR	249.738
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.7543
PM7_Total_Energy_ev	-9411.21739
PM7_Electronic_Energy_ev	-114478.34796
PM7_Dipole_Debye	12.87805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	791.26
PM7_COSMO_Volue_cubic_ang	1036.67
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	6.825
PM7_Global_Hardness_ev	3.4125
PM7_Global_Softness_ev	0.29304029304029305
PM7_Chemical_Potential_ev	-6.9365
PM7_Electronigativity_ev	6.9365
PM7_Back_Donation_Energy_ev	-0.853125
PM7_Electrophilicity_ev	7.049821575091575
OPENEYE_Name	~{N}-[3-[2-[4-[4-[8-[[2-(1-adamantyl)acetyl]amino]octyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)n2c3c(cnc(n3)Nc4ccc(cc4OC)N5CC[NH+](CC5)CCCCCCCCNC(=O)CC67CC8CC(C6)CC(C8)C7)c(cc2=O)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)n1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CC[NH+](CC1)CCCCCCCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI	1/C48H62N8O4/c1-4-43(57)51-37-12-11-13-39(26-37)56-45(59)22-33(2)40-32-50-47(53-46(40)56)52-41-15-14-38(27-42(41)60-3)55-20-18-54(19-21-55)17-10-8-6-5-7-9-16-49-44(58)31-48-28-34-23-35(29-48)25-36(24-34)30-48/h4,11-15,22,26-27,32,34-36H,1,5-10,16-21,23-25,28-31H2,2-3H3,(H,49,58)(H,51,57)(H,50,52,53)/p+1/fC48H63N8O4/h49,51-52,54H/q+1
InChI_3D	1S/C48H62N8O4/c1-4-43(57)51-37-12-11-13-39(26-37)56-45(59)22-33(2)40-32-50-47(53-46(40)56)52-41-15-14-38(27-42(41)60-3)55-20-18-54(19-21-55)17-10-8-6-5-7-9-16-49-44(58)31-48-28-34-23-35(29-48)25-36(24-34)30-48/h4,11-15,22,26-27,32,34-36H,1,5-10,16-21,23-25,28-31H2,2-3H3,(H,49,58)(H,51,57)(H,50,52,53)/p+1/t34-,35+,36-,48-
AuxInfo	1/1/N:20,38,39,21,42,41,44,43,46,45,1,4,2,3,5,48,47,32,33,30,31,17,24,25,26,6,7,27,28,29,40,8,18,34,35,36,12,11,10,9,13,14,22,23,19,15,16,37,56,49,55,54,50,53,52,51,58,59,57,60/E:(18,19)(20,21)(23,24,25)(28,29,30)(34,35,36)/F:m/E:m/rA:123nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;d20;s21;;;;;;;;;;s30;s31;s24s25s27;s24s26s28;s25s26s29;s27s28s29;s18;;s23s37;;s41;s41;s42;s43;s44;s45;s46;s8d16;d15s16;s10s15s19;s11s30s31;s32s33s47;s13s16;s12s22;s23s48;d19;d22;d23;s14s39;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s54;s55;s56;s53;/rC:-1.741,-3.0023,0;-1.7365,-2.0023,0;-3.4634,-3.7522,0;-.8712,-3.5063,0;-3.4649,-2.7522,0;-.0014,-2.0051,0;-5.1986,-3.7598,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8711,-1.5011,0;-4.3258,-4.2585,0;.003,-3.0102,0;-4.3376,-2.2534,0;-5.2089,-2.7547,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;1.7303,-6.0129,0;1.7319,-5.0129,0;.8666,-4.5116,0;-11.5318,-14.5922,0;-12.9748,-19.0363,0;-14.5852,-17.7525,0;-13.9475,-17.4354,0;-12.832,-17.2676,0;-12.3146,-17.0085,0;-13.8208,-15.7813,0;-5.1845,-5.7612,0;-3.4497,-5.7511,0;-5.1787,-6.7663,0;-3.4439,-6.7562,0;-13.5775,-18.1118,0;-13.0158,-17.7987,0;-14.5285,-16.5996,0;-12.8114,-16.1293,0;-.8763,2.5102,0;-6.9409,-2.7622,0;-12.1716,-15.3607,0;-7.3474,-10.9193,0;-7.9872,-11.6878,0;-6.7076,-10.1507,0;-8.627,-12.4564,0;-6.0678,-9.3822,0;-9.2667,-13.2249,0;-5.428,-8.6136,0;-9.9065,-13.9934,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.32,-5.2585,0;-4.3083,-7.2687,0;-4.3401,-.5034,0;.8682,-3.5116,0;-10.5463,-14.762,0;.866,-.5001,0;-.0002,-5.0102,0;-11.8775,-13.6538,0;-6.0771,-2.2585,0;-2.1747,-3.251,0;-2.1691,-1.7516,0;-3.0293,-4.0004,0;-.8735,-4.0063,0;-3.0326,-2.501,0;.4313,-1.7545,0;-5.6297,-4.0129,0;-2.6069,2.0113,0;.4316,1.2558,0;2.1629,-6.2636,0;1.2969,-6.2622,0;2.1653,-4.7636,0;-13.2777,-19.434,0;-12.4984,-19.1883,0;-15.0798,-17.6793,0;-14.7063,-18.2376,0;-14.4279,-17.5741,0;-13.9701,-17.9349,0;-12.5669,-17.6915,0;-12.3502,-17.134,0;-11.9794,-17.3795,0;-11.909,-16.7161,0;-13.5993,-15.333,0;-14.2374,-15.5048,0;-5.3574,-5.292,0;-5.6765,-5.8504,0;-2.9568,-5.8346,0;-3.2823,-5.2799,0;-5.6714,-6.6814,0;-5.3487,-7.2364,0;-3.2683,-7.2243,0;-2.9522,-6.6655,0;-13.8872,-18.5044,0;-12.5455,-17.9684,0;-14.9926,-16.4137,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;-6.689,-3.1942,0;-7.1928,-2.3303,0;-7.3728,-3.0141,0;-12.5559,-15.0408,0;-11.7873,-15.6806,0;-6.9631,-11.2392,0;-7.7316,-10.5994,0;-8.3714,-11.3679,0;-7.6029,-12.0077,0;-6.3233,-10.4706,0;-7.0918,-9.8308,0;-9.0112,-12.1365,0;-8.2427,-12.7763,0;-5.6835,-9.7021,0;-6.452,-9.0623,0;-9.651,-12.905,0;-8.8825,-13.5448,0;-5.0437,-8.9335,0;-5.8122,-8.2937,0;-10.2908,-13.6735,0;-9.5223,-14.3133,0;-4.7735,-.254,0;1.3016,-3.2622,0;-10.3735,-15.2312,0;-3.984,-7.6492,0;
Duplicates	CHEMBL5192394_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192394_p7.sdf