CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186542_s0_p7 (2528396)

Formula C₄₃H₄₂N₇O₈

MW 784.85

InChIKey MKLIRTJIEXUKQK-LLHMLZMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 15

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.02

logP 3.1506

PSA 208.37

MR 224.397

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.22943

PM7_Total_Energy_ev -9505.75213

PM7_Electronic_Energy_ev -112935.96942

PM7_Dipole_Debye 23.50228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -6.766

PM7_COSMO_Area_square_ang 711.84

PM7_COSMO_Volue_cubic_ang 933.12

PM7_Electron_Affinity_ev 6.766

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 3.641

PM7_Global_Hardness_ev 1.8205

PM7_Global_Softness_ev 0.549299642955232

PM7_Chemical_Potential_ev -8.5865

PM7_Electronigativity_ev 8.5865

PM7_Back_Donation_Energy_ev -0.455125

PM7_Electrophilicity_ev 20.249377162867344

OPENEYE_Name ~{N}-[[4-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylcarbamoyl]phenyl]methyl]-4-[3-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide

SMILES c1cc(cc(c1)C(C)(C)O)C2=C3C=C(N=C3C(=O)[N+](=C2)C)C(=O)NCc4ccc(cc4)C(=O)NCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCCCNC(=O)c1ccc(cc1)CNC(=O)C1=Cc3c(=N1)c(=O)n(cc3c1cccc(c1)C(O)(C)C)C)ccc2

InChI 1/C43H41N7O8/c1-43(2,58)27-9-6-8-26(20-27)30-23-49(3)42(57)36-29(30)21-32(47-36)38(53)46-22-24-12-14-25(15-13-24)37(52)45-19-5-4-18-44-31-11-7-10-28-35(31)41(56)50(40(28)55)33-16-17-34(51)48-39(33)54/h6-15,20-21,23,33,58H,4-5,16-19,22H2,1-3H3,(H3-,44,45,46,48,51,52,53,54,56)/p+1/fC43H42N7O8/h44-46,48H/q+1

InChI_3D 1S/C43H42N7O8/c1-43(2,58)27-9-6-8-26(20-27)30-23-49(3)42(57)36-29(30)21-32(47-36)38(53)46-22-24-12-14-25(15-13-24)37(52)45-19-5-4-18-44-31-11-7-10-28-35(31)41(56)50(40(28)55)33-16-17-34(51)48-39(33)54/h6-15,20-21,23,33,44,58H,4-5,16-19,22H2,1-3H3,(H,45,52)(H,46,53)(H,48,51,54)/t33-/m1/s1

AuxInfo 1/6/N:35,36,37,39,40,1,2,3,7,4,10,8,9,5,6,33,32,41,42,11,19,38,20,16,15,12,17,13,24,21,18,25,34,28,14,26,30,31,29,22,23,27,43,48,49,50,46,44,47,45,54,56,57,55,51,52,53,58/E:(1,2)(12,13)(14,15)/F:m/E:m/CRV:49+1,51-1/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;s2;;s3d11;s4;d13;s5d6;s8d9;d7s11;d10s14;;;s12s20;s13;s14;s19d21;d19;s24;s26;;;s15;s25;s28;s32;s29s33;;;;s16;;s39;s39;s40;s17s35s36;s28s29;s22s23s34;s25d26;d20s27s37;s18s41;s30s42;s31s38;d22;d23;d27;d28;d29;d30;d31;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;s48;s49;s50;s58;/rC:-14.1398,-7.1017,0;;-13.6366,-7.9659,0;.868,.5079,0;-5.1938,-6.0003,0;-6.0605,-4.4973,0;-13.6379,-6.2308,0;-6.0646,-6.5024,0;-6.9313,-4.9994,0;0,-1.0058,0;-12.1347,-7.097,0;-12.6366,-7.968,0;1.736,0,0;1.736,-1.0071,0;-5.1962,-5.0003,0;-6.9378,-6.0045,0;-12.6328,-6.224,0;.868,-1.5037,0;-10.457,-8.093,0;-12.6354,-9.7079,0;-12.1371,-8.8343,0;2.6938,.311,0;2.6938,-1.3184,0;-11.1314,-8.8408,0;-9.5373,-8.503,0;-10.6284,-9.7133,0;-11.1324,-10.5771,0;6.5712,.7861,0;5.9811,-.8454,0;-4.3298,-4.5008,0;-8.671,-8.0035,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-12.6255,-4.2085,0;-10.8926,-5.207,0;-12.6324,-11.4457,0;-7.8041,-6.504,0;-.8652,-3.5027,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-2.5978,-4.5017,0;-11.7591,-4.7078,0;6.7536,-.2023,0;3.2858,-.5036,0;-9.6432,-9.5046,0;-12.133,-10.5792,0;.8674,-2.5037,0;-3.4641,-5.0013,0;-8.6704,-7.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;-10.6334,-11.4437,0;7.3341,1.4327,0;6.1538,-1.8304,0;-4.3293,-3.5008,0;-7.8052,-8.504,0;-11.2598,-3.8413,0;-14.6398,-7.1029,0;-.4337,.2487,0;-13.8862,-8.3991,0;.868,1.0079,0;-4.7606,-6.2499,0;-6.0595,-3.9973,0;-13.8896,-5.7987,0;-6.0634,-7.0024,0;-7.3634,-4.7479,0;-.4327,-1.2564,0;-11.6347,-7.0981,0;-10.5606,-7.6039,0;-13.1354,-9.709,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-12.8752,-4.6417,0;-12.3759,-3.7753,0;-13.0587,-3.9588,0;-10.643,-4.7738,0;-11.1423,-5.6403,0;-10.4594,-5.4567,0;-12.1992,-11.6953,0;-13.0656,-11.196,0;-12.882,-11.8789,0;-7.5543,-6.9372,0;-8.0538,-6.0709,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;7.2238,-.3724,0;1.3003,-2.7539,0;-3.4644,-5.5013,0;-9.1033,-6.7533,0;-11.5102,-3.4085,0;

Duplicates CHEMBL5186542_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186542_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186542_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186542_s0_p7.sdf

Formula	C₄₃H₄₂N₇O₈
MW	784.85
InChIKey	MKLIRTJIEXUKQK-LLHMLZMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	15
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.02
logP	3.1506
PSA	208.37
MR	224.397
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.22943
PM7_Total_Energy_ev	-9505.75213
PM7_Electronic_Energy_ev	-112935.96942
PM7_Dipole_Debye	23.50228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-6.766
PM7_COSMO_Area_square_ang	711.84
PM7_COSMO_Volue_cubic_ang	933.12
PM7_Electron_Affinity_ev	6.766
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	3.641
PM7_Global_Hardness_ev	1.8205
PM7_Global_Softness_ev	0.549299642955232
PM7_Chemical_Potential_ev	-8.5865
PM7_Electronigativity_ev	8.5865
PM7_Back_Donation_Energy_ev	-0.455125
PM7_Electrophilicity_ev	20.249377162867344
OPENEYE_Name	~{N}-[[4-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylcarbamoyl]phenyl]methyl]-4-[3-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide
SMILES	c1cc(cc(c1)C(C)(C)O)C2=C3C=C(N=C3C(=O)[N+](=C2)C)C(=O)NCc4ccc(cc4)C(=O)NCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCCCNC(=O)c1ccc(cc1)CNC(=O)C1=Cc3c(=N1)c(=O)n(cc3c1cccc(c1)C(O)(C)C)C)ccc2
InChI	1/C43H41N7O8/c1-43(2,58)27-9-6-8-26(20-27)30-23-49(3)42(57)36-29(30)21-32(47-36)38(53)46-22-24-12-14-25(15-13-24)37(52)45-19-5-4-18-44-31-11-7-10-28-35(31)41(56)50(40(28)55)33-16-17-34(51)48-39(33)54/h6-15,20-21,23,33,58H,4-5,16-19,22H2,1-3H3,(H3-,44,45,46,48,51,52,53,54,56)/p+1/fC43H42N7O8/h44-46,48H/q+1
InChI_3D	1S/C43H42N7O8/c1-43(2,58)27-9-6-8-26(20-27)30-23-49(3)42(57)36-29(30)21-32(47-36)38(53)46-22-24-12-14-25(15-13-24)37(52)45-19-5-4-18-44-31-11-7-10-28-35(31)41(56)50(40(28)55)33-16-17-34(51)48-39(33)54/h6-15,20-21,23,33,44,58H,4-5,16-19,22H2,1-3H3,(H,45,52)(H,46,53)(H,48,51,54)/t33-/m1/s1
AuxInfo	1/6/N:35,36,37,39,40,1,2,3,7,4,10,8,9,5,6,33,32,41,42,11,19,38,20,16,15,12,17,13,24,21,18,25,34,28,14,26,30,31,29,22,23,27,43,48,49,50,46,44,47,45,54,56,57,55,51,52,53,58/E:(1,2)(12,13)(14,15)/F:m/E:m/CRV:49+1,51-1/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;s2;;s3d11;s4;d13;s5d6;s8d9;d7s11;d10s14;;;s12s20;s13;s14;s19d21;d19;s24;s26;;;s15;s25;s28;s32;s29s33;;;;s16;;s39;s39;s40;s17s35s36;s28s29;s22s23s34;s25d26;d20s27s37;s18s41;s30s42;s31s38;d22;d23;d27;d28;d29;d30;d31;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;s48;s49;s50;s58;/rC:-14.1398,-7.1017,0;;-13.6366,-7.9659,0;.868,.5079,0;-5.1938,-6.0003,0;-6.0605,-4.4973,0;-13.6379,-6.2308,0;-6.0646,-6.5024,0;-6.9313,-4.9994,0;0,-1.0058,0;-12.1347,-7.097,0;-12.6366,-7.968,0;1.736,0,0;1.736,-1.0071,0;-5.1962,-5.0003,0;-6.9378,-6.0045,0;-12.6328,-6.224,0;.868,-1.5037,0;-10.457,-8.093,0;-12.6354,-9.7079,0;-12.1371,-8.8343,0;2.6938,.311,0;2.6938,-1.3184,0;-11.1314,-8.8408,0;-9.5373,-8.503,0;-10.6284,-9.7133,0;-11.1324,-10.5771,0;6.5712,.7861,0;5.9811,-.8454,0;-4.3298,-4.5008,0;-8.671,-8.0035,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-12.6255,-4.2085,0;-10.8926,-5.207,0;-12.6324,-11.4457,0;-7.8041,-6.504,0;-.8652,-3.5027,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-2.5978,-4.5017,0;-11.7591,-4.7078,0;6.7536,-.2023,0;3.2858,-.5036,0;-9.6432,-9.5046,0;-12.133,-10.5792,0;.8674,-2.5037,0;-3.4641,-5.0013,0;-8.6704,-7.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;-10.6334,-11.4437,0;7.3341,1.4327,0;6.1538,-1.8304,0;-4.3293,-3.5008,0;-7.8052,-8.504,0;-11.2598,-3.8413,0;-14.6398,-7.1029,0;-.4337,.2487,0;-13.8862,-8.3991,0;.868,1.0079,0;-4.7606,-6.2499,0;-6.0595,-3.9973,0;-13.8896,-5.7987,0;-6.0634,-7.0024,0;-7.3634,-4.7479,0;-.4327,-1.2564,0;-11.6347,-7.0981,0;-10.5606,-7.6039,0;-13.1354,-9.709,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-12.8752,-4.6417,0;-12.3759,-3.7753,0;-13.0587,-3.9588,0;-10.643,-4.7738,0;-11.1423,-5.6403,0;-10.4594,-5.4567,0;-12.1992,-11.6953,0;-13.0656,-11.196,0;-12.882,-11.8789,0;-7.5543,-6.9372,0;-8.0538,-6.0709,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;7.2238,-.3724,0;1.3003,-2.7539,0;-3.4644,-5.5013,0;-9.1033,-6.7533,0;-11.5102,-3.4085,0;
Duplicates	CHEMBL5186542_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186542_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186542_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186542_s0_p7.sdf