CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13138_p0 (10897)

Formula C₃₅H₃₄ClN₇O₄S₂

MW 716.27

InChIKey WESNEIGKOAXSGX-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.13

logP 7.09146

PSA 220.79

MR 193.206

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.91508

PM7_Total_Energy_ev -7861.35334

PM7_Electronic_Energy_ev -90803.76418

PM7_Dipole_Debye 6.16947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 593.11

PM7_COSMO_Volue_cubic_ang 863.46

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 3.3421941388343157

OPENEYE_Name 2-[4-[2-[[2-(4-chlorophenyl)thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridyl]phenoxy]ethyl (2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]propanoate

SMILES C(#N)c1c(c(c(nc1N2CCCC2)SCc3csc(n3)c4ccc(cc4)Cl)C#N)c5ccc(cc5)OCCOC(=O)C(C)NC(=O)C(C)N

Canonical_SMILES N#Cc1c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c(c1c1ccc(cc1)OCCOC(=O)[C@@H](NC(=O)[C@@H](N)C)C)C#N)N1CCCC1

InChI 1/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/f/h40H

InChI_3D 1S/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/t21-,22-/m0/s1

AuxInfo 1/1/N:29,30,25,26,5,6,3,4,9,10,7,8,27,28,32,33,1,2,11,31,34,35,14,15,18,19,17,12,13,16,20,23,22,21,24,49,36,37,41,42,38,39,40,43,44,45,46,47,48/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;s1;s2;s3d4;s5d6;d12s13s14;s7d8;s9d10;d11;s12;d13;s15;;;;s25;s25;s26;;;s19;;s32;s23s29;s24s30;t1;t2;s19d22;d20s21;s20s27s28;s34;s23s35;d23;d24;s17s32;s24s33;s11s22;s21s31;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s41;s41;s42;/rC:-1.7328,-.0038,0;1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;2.4297,7.2621,0;3.8303,6.2382,0;.8675,-2.5027,0;-.8675,-2.5027,0;3.0229,8.0736,0;4.4235,7.0496,0;.9344,4.5914,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;2.8364,6.3485,0;;0,-3.0104,0;4.0229,7.9715,0;1.7409,4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;2.2462,5.5412,0;4.3301,-7.2425,0;3.4641,-5.0104,0;-2.8222,3.2036,0;-3.3218,2.3356,0;-1.8444,2.9945,0;-2.6523,1.5906,0;4.6962,-8.6085,0;4.8301,-4.6444,0;1.7379,3.0001,0;.866,-4.5104,0;1.7321,-5.0104,0;3.8301,-8.1085,0;4.3301,-5.5104,0;-2.5981,-.505,0;2.5981,-.505,0;2.552,4.5874,0;0,2.0104,0;-1.735,2.0001,0;3.3301,-8.9745,0;3.8301,-6.3764,0;5.3301,-7.2425,0;3.4641,-4.0104,0;0,-4.0104,0;2.5981,-5.5104,0;1.2418,5.5432,0;1.735,2.0001,0;4.613,8.7788,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.9325,7.3151,0;4.0317,5.7805,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.8195,8.5304,0;4.9205,6.9944,0;.4587,4.4375,0;-3.2791,3.4067,0;-2.6676,3.6791,0;-3.6564,1.9641,0;-3.7264,2.6292,0;-1.7926,3.4918,0;-1.3444,2.996,0;-2.4022,1.1577,0;-3.0569,1.2968,0;4.9462,-8.1755,0;4.4462,-9.0415,0;5.1292,-8.8585,0;5.2631,-4.8944,0;4.3971,-4.3944,0;5.0801,-4.2114,0;2.2379,2.9987,0;1.2379,3.0016,0;.616,-4.9434,0;1.116,-4.0774,0;1.9821,-4.5774,0;1.4821,-5.4434,0;3.3971,-7.8585,0;4.7631,-5.7604,0;2.8301,-8.9745,0;3.5801,-9.4075,0;3.3301,-6.3764,0;

Duplicates DB13138_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13138_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13138_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13138_p0.sdf

Formula	C₃₅H₃₄ClN₇O₄S₂
MW	716.27
InChIKey	WESNEIGKOAXSGX-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.13
logP	7.09146
PSA	220.79
MR	193.206
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.91508
PM7_Total_Energy_ev	-7861.35334
PM7_Electronic_Energy_ev	-90803.76418
PM7_Dipole_Debye	6.16947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	593.11
PM7_COSMO_Volue_cubic_ang	863.46
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	3.3421941388343157
OPENEYE_Name	2-[4-[2-[[2-(4-chlorophenyl)thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridyl]phenoxy]ethyl (2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]propanoate
SMILES	C(#N)c1c(c(c(nc1N2CCCC2)SCc3csc(n3)c4ccc(cc4)Cl)C#N)c5ccc(cc5)OCCOC(=O)C(C)NC(=O)C(C)N
Canonical_SMILES	N#Cc1c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c(c1c1ccc(cc1)OCCOC(=O)[C@@H](NC(=O)[C@@H](N)C)C)C#N)N1CCCC1
InChI	1/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/f/h40H
InChI_3D	1S/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/t21-,22-/m0/s1
AuxInfo	1/1/N:29,30,25,26,5,6,3,4,9,10,7,8,27,28,32,33,1,2,11,31,34,35,14,15,18,19,17,12,13,16,20,23,22,21,24,49,36,37,41,42,38,39,40,43,44,45,46,47,48/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;s1;s2;s3d4;s5d6;d12s13s14;s7d8;s9d10;d11;s12;d13;s15;;;;s25;s25;s26;;;s19;;s32;s23s29;s24s30;t1;t2;s19d22;d20s21;s20s27s28;s34;s23s35;d23;d24;s17s32;s24s33;s11s22;s21s31;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s41;s41;s42;/rC:-1.7328,-.0038,0;1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;2.4297,7.2621,0;3.8303,6.2382,0;.8675,-2.5027,0;-.8675,-2.5027,0;3.0229,8.0736,0;4.4235,7.0496,0;.9344,4.5914,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;2.8364,6.3485,0;;0,-3.0104,0;4.0229,7.9715,0;1.7409,4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;2.2462,5.5412,0;4.3301,-7.2425,0;3.4641,-5.0104,0;-2.8222,3.2036,0;-3.3218,2.3356,0;-1.8444,2.9945,0;-2.6523,1.5906,0;4.6962,-8.6085,0;4.8301,-4.6444,0;1.7379,3.0001,0;.866,-4.5104,0;1.7321,-5.0104,0;3.8301,-8.1085,0;4.3301,-5.5104,0;-2.5981,-.505,0;2.5981,-.505,0;2.552,4.5874,0;0,2.0104,0;-1.735,2.0001,0;3.3301,-8.9745,0;3.8301,-6.3764,0;5.3301,-7.2425,0;3.4641,-4.0104,0;0,-4.0104,0;2.5981,-5.5104,0;1.2418,5.5432,0;1.735,2.0001,0;4.613,8.7788,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.9325,7.3151,0;4.0317,5.7805,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.8195,8.5304,0;4.9205,6.9944,0;.4587,4.4375,0;-3.2791,3.4067,0;-2.6676,3.6791,0;-3.6564,1.9641,0;-3.7264,2.6292,0;-1.7926,3.4918,0;-1.3444,2.996,0;-2.4022,1.1577,0;-3.0569,1.2968,0;4.9462,-8.1755,0;4.4462,-9.0415,0;5.1292,-8.8585,0;5.2631,-4.8944,0;4.3971,-4.3944,0;5.0801,-4.2114,0;2.2379,2.9987,0;1.2379,3.0016,0;.616,-4.9434,0;1.116,-4.0774,0;1.9821,-4.5774,0;1.4821,-5.4434,0;3.3971,-7.8585,0;4.7631,-5.7604,0;2.8301,-8.9745,0;3.5801,-9.4075,0;3.3301,-6.3764,0;
Duplicates	DB13138_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13138_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13138_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13138_p0.sdf