CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186254_m1_p7 (2528089)

Formula C₄₅H₅₃N₈O₅S

MW 818.02

InChIKey SDITWXUJJBNKIW-NAYAOTGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 112

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.48

logP 6.377

PSA 193.56

MR 241.811

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.81684

PM7_Total_Energy_ev -9378.46003

PM7_Electronic_Energy_ev -113368.57925

PM7_Dipole_Debye 22.34583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -3.82

PM7_COSMO_Area_square_ang 796.85

PM7_COSMO_Volue_cubic_ang 1003.97

PM7_Electron_Affinity_ev 3.82

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 6.749

PM7_Global_Hardness_ev 3.3745

PM7_Global_Softness_ev 0.29634019854793303

PM7_Chemical_Potential_ev -7.1945

PM7_Electronigativity_ev 7.1945

PM7_Back_Donation_Energy_ev -0.843625

PM7_Electrophilicity_ev 7.669407356645429

OPENEYE_Name (2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[4-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-ium-1-yl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CC[NH+](CC4)CC(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)C)C)O)C(C)(C)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)C[NH+]1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O

InChI 1/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/p+1/fC45H53N8O5S/h48-49,51H/q+1

InChI_3D 1S/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/p+1/t28-,35+,38-,42+/m0/s1

AuxInfo 1/1/N:38,37,39,40,41,1,2,3,12,8,9,4,5,6,7,10,11,32,33,30,31,13,29,14,34,42,15,43,25,20,16,17,19,21,36,18,23,35,22,28,24,44,26,27,45,47,46,52,53,48,51,49,50,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s30;s31;;s26s29;s29s34;s25;;;;;s28;s20s38;s27;s39s40s41s44;d14;d15s25;d23s46;s21s30s31;s27s34s35;s32s33s42;s26s43;s28s44;d26;d27;d28;s22;s36;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s44;s52;s53;s57;s58;s51;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;10.1074,-10.5987,0;11.3076,-9.3458,0;1.7349,-1.9951,0;-.0001,-1.9951,0;9.3815,-9.9034,0;10.5817,-8.6504,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;12.5556,-12.4347,0;.8674,-1.4976,0;11.0668,-10.3164,0;-.8675,1.5026,0;.8674,-.4976,0;9.615,-8.9257,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;11.7889,-11.0081,0;12.7725,-10.8275,0;6.6882,-8.1993,0;3.708,-9.6823,0;2.6391,-8.6214,0;6.2694,-10.0739,0;1.7348,-5.0056,0;0,-5.0056,0;1.7348,-6.0107,0;0,-6.0107,0;4.9289,-10.9871,0;5.4777,-9.4631,0;5.9301,-11.0162,0;13.2057,-9.9262,0;7.6291,-7.0234,0;1.4136,-11.6151,0;2.8226,-11.7356,0;1.5341,-10.206,0;1.9949,-7.8566,0;8.3512,-7.7152,0;2.9432,-10.3266,0;2.1784,-10.9708,0;1.7348,1.0051,0;13.2466,-11.7096,0;.8674,1.5126,0;.8674,-4.508,0;4.6483,-10.0225,0;.8674,-6.5182,0;7.6595,-8.4373,0;2.2989,-9.5618,0;6.4087,-7.2392,0;3.5324,-8.6978,0;3.6236,-8.4459,0;-.0043,3.0128,0;5.6953,-12.7504,0;11.6507,-11.9988,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;9.9892,-11.0845,0;11.7879,-9.2067,0;2.1675,-1.7445,0;-.4328,-1.7445,0;8.9019,-10.0445,0;10.7021,-8.1652,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;12.6453,-12.9266,0;6.7197,-10.2912,0;6.5321,-9.6485,0;1.9049,-4.5354,0;2.2273,-5.092,0;-.4925,-5.092,0;-.1701,-4.5354,0;2.227,-5.9229,0;1.9076,-6.4799,0;-.1728,-6.4799,0;-.4922,-5.9229,0;4.4369,-11.0762,0;4.9664,-11.4857,0;5.1555,-9.0807,0;6.4157,-11.1351,0;13.6564,-10.1428,0;12.7551,-9.7096,0;13.4223,-9.4755,0;7.2832,-7.3845,0;7.9749,-6.6624,0;7.268,-6.6776,0;1.0914,-11.2327,0;1.7357,-11.9975,0;1.0312,-11.9372,0;2.4402,-12.0578,0;3.205,-11.4135,0;3.1448,-12.118,0;1.9165,-9.8839,0;1.1517,-10.5282,0;1.212,-9.8236,0;2.3773,-7.5345,0;1.6125,-8.1787,0;8.6971,-7.3541,0;3.2653,-10.709,0;7.7993,-8.9174,0;1.8067,-9.6495,0;-.0072,3.5128,0;6.0909,-13.0562,0;.5453,-6.9006,0;

Duplicates CHEMBL5186254_m1_p7;CHEMBL5222069_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p7.sdf

Formula	C₄₅H₅₃N₈O₅S
MW	818.02
InChIKey	SDITWXUJJBNKIW-NAYAOTGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	112
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.48
logP	6.377
PSA	193.56
MR	241.811
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.81684
PM7_Total_Energy_ev	-9378.46003
PM7_Electronic_Energy_ev	-113368.57925
PM7_Dipole_Debye	22.34583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-3.82
PM7_COSMO_Area_square_ang	796.85
PM7_COSMO_Volue_cubic_ang	1003.97
PM7_Electron_Affinity_ev	3.82
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	6.749
PM7_Global_Hardness_ev	3.3745
PM7_Global_Softness_ev	0.29634019854793303
PM7_Chemical_Potential_ev	-7.1945
PM7_Electronigativity_ev	7.1945
PM7_Back_Donation_Energy_ev	-0.843625
PM7_Electrophilicity_ev	7.669407356645429
OPENEYE_Name	(2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[4-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-ium-1-yl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CC[NH+](CC4)CC(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)C)C)O)C(C)(C)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)C[NH+]1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O
InChI	1/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/p+1/fC45H53N8O5S/h48-49,51H/q+1
InChI_3D	1S/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/p+1/t28-,35+,38-,42+/m0/s1
AuxInfo	1/1/N:38,37,39,40,41,1,2,3,12,8,9,4,5,6,7,10,11,32,33,30,31,13,29,14,34,42,15,43,25,20,16,17,19,21,36,18,23,35,22,28,24,44,26,27,45,47,46,52,53,48,51,49,50,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s30;s31;;s26s29;s29s34;s25;;;;;s28;s20s38;s27;s39s40s41s44;d14;d15s25;d23s46;s21s30s31;s27s34s35;s32s33s42;s26s43;s28s44;d26;d27;d28;s22;s36;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s44;s52;s53;s57;s58;s51;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;10.1074,-10.5987,0;11.3076,-9.3458,0;1.7349,-1.9951,0;-.0001,-1.9951,0;9.3815,-9.9034,0;10.5817,-8.6504,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;12.5556,-12.4347,0;.8674,-1.4976,0;11.0668,-10.3164,0;-.8675,1.5026,0;.8674,-.4976,0;9.615,-8.9257,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;11.7889,-11.0081,0;12.7725,-10.8275,0;6.6882,-8.1993,0;3.708,-9.6823,0;2.6391,-8.6214,0;6.2694,-10.0739,0;1.7348,-5.0056,0;0,-5.0056,0;1.7348,-6.0107,0;0,-6.0107,0;4.9289,-10.9871,0;5.4777,-9.4631,0;5.9301,-11.0162,0;13.2057,-9.9262,0;7.6291,-7.0234,0;1.4136,-11.6151,0;2.8226,-11.7356,0;1.5341,-10.206,0;1.9949,-7.8566,0;8.3512,-7.7152,0;2.9432,-10.3266,0;2.1784,-10.9708,0;1.7348,1.0051,0;13.2466,-11.7096,0;.8674,1.5126,0;.8674,-4.508,0;4.6483,-10.0225,0;.8674,-6.5182,0;7.6595,-8.4373,0;2.2989,-9.5618,0;6.4087,-7.2392,0;3.5324,-8.6978,0;3.6236,-8.4459,0;-.0043,3.0128,0;5.6953,-12.7504,0;11.6507,-11.9988,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;9.9892,-11.0845,0;11.7879,-9.2067,0;2.1675,-1.7445,0;-.4328,-1.7445,0;8.9019,-10.0445,0;10.7021,-8.1652,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;12.6453,-12.9266,0;6.7197,-10.2912,0;6.5321,-9.6485,0;1.9049,-4.5354,0;2.2273,-5.092,0;-.4925,-5.092,0;-.1701,-4.5354,0;2.227,-5.9229,0;1.9076,-6.4799,0;-.1728,-6.4799,0;-.4922,-5.9229,0;4.4369,-11.0762,0;4.9664,-11.4857,0;5.1555,-9.0807,0;6.4157,-11.1351,0;13.6564,-10.1428,0;12.7551,-9.7096,0;13.4223,-9.4755,0;7.2832,-7.3845,0;7.9749,-6.6624,0;7.268,-6.6776,0;1.0914,-11.2327,0;1.7357,-11.9975,0;1.0312,-11.9372,0;2.4402,-12.0578,0;3.205,-11.4135,0;3.1448,-12.118,0;1.9165,-9.8839,0;1.1517,-10.5282,0;1.212,-9.8236,0;2.3773,-7.5345,0;1.6125,-8.1787,0;8.6971,-7.3541,0;3.2653,-10.709,0;7.7993,-8.9174,0;1.8067,-9.6495,0;-.0072,3.5128,0;6.0909,-13.0562,0;.5453,-6.9006,0;
Duplicates	CHEMBL5186254_m1_p7;CHEMBL5222069_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p7.sdf