CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02243_p0_t1 (2503)

Formula C₃₁H₄₃N₄O₅S

MW 583.76

InChIKey OFBHNKJTHNHXQT-RWPRNCAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.87

logP 5.329

PSA 117.63

MR 167.909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.98169

PM7_Total_Energy_ev -6780.0442

PM7_Electronic_Energy_ev -77722.6644

PM7_Dipole_Debye 6.79699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.773

PM7_LUMO_Energy_ev -3.194

PM7_COSMO_Area_square_ang 514.68

PM7_COSMO_Volue_cubic_ang 721.84

PM7_Electron_Affinity_ev 3.194

PM7_Ionization_Energy_ev 11.773

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -7.4835

PM7_Electronigativity_ev 7.4835

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 6.527890459260986

OPENEYE_Name ~{N}-[(1~{S})-2-[[(1~{S})-1-[(~{E})-2-(benzenesulfonyl)vinyl]butyl]amino]-1-benzyl-2-oxo-ethyl]-4-morpholin-4-ium-4-yl-piperidine-1-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC(C=CS(=O)(=O)c2ccccc2)CCC)NC(=O)N3CCC(CC3)[NH+]4CCOCC4

Canonical_SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC[C@H](CC1)[NH+]1CCOCC1)/C=C/S(=O)(=O)c1ccccc1

InChI 1/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/p+1/fC31H43N4O5S/h32-34H/q+1

InChI_3D 1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/p+1/b23-16+/t26-,29-/m0/s1

AuxInfo 1/1/N:26,28,1,2,3,4,5,6,29,7,8,9,10,17,18,13,19,20,21,22,23,24,14,27,11,30,25,12,31,15,16,33,34,35,32,36,37,38,39,40,41/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(38,39)/F:m/E:m/CRV:41.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;;;;;s17;s18;;;s21;s22;s17s18;;s11;s26;s28;s13s29;s15s27;s16s19s20;s15s30;s16s31;s21s22s25;d15;d16;;;s23s24;s12s14d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;/rC:-4.8764,4.5104,0;-1.5981,10.2529,0;-4.3789,5.3779,0;-4.3789,3.6429,0;-2.4656,9.7554,0;-.7306,9.7554,0;-3.3737,5.3779,0;-3.3737,3.6429,0;-2.4656,8.7502,0;-.7306,8.7502,0;-2.866,4.5104,0;-1.5981,8.2425,0;-.7321,5.7425,0;-1.5981,6.2425,0;.134,4.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9911,-1.8392,0;.2561,-1.8392,0;1.9911,-2.8444,0;.2561,-2.8444,0;;2.7321,7.7425,0;-1.866,4.5104,0;1.866,7.2425,0;1,6.7425,0;.134,6.2425,0;-.866,4.5104,0;0,2.0104,0;.634,5.3764,0;-.866,3.5104,0;1.1236,-1.3417,0;.634,3.6444,0;.866,3.5104,0;-2.5981,7.2425,0;-.5981,7.2425,0;1.1236,-3.3521,0;-1.5981,7.2425,0;-5.3764,4.5104,0;-1.5981,10.7529,0;-4.6296,5.8105,0;-4.6296,3.2103,0;-2.8982,10.006,0;-.2979,10.006,0;-3.125,5.8116,0;-3.125,3.2092,0;-2.8993,8.5014,0;-.2968,8.5014,0;-.7321,5.2425,0;-2.0311,5.9925,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.1612,-1.369,0;2.4836,-1.9255,0;-.2364,-1.9255,0;.086,-1.369,0;2.4833,-2.7566,0;2.1639,-3.3135,0;.0832,-3.3135,0;-.2362,-2.7566,0;-.321,-.3833,0;2.9821,7.3094,0;2.4821,8.1755,0;3.1651,7.9925,0;-1.866,5.0104,0;-1.866,4.0104,0;1.616,7.6755,0;2.116,6.8094,0;.75,7.1755,0;1.25,6.3094,0;-.116,6.6755,0;-.866,5.0104,0;1.134,5.3764,0;-1.299,3.2604,0;1.4446,-.9583,0;

Duplicates DB02243_p0_t1;DB02243_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t1.sdf

Formula	C₃₁H₄₃N₄O₅S
MW	583.76
InChIKey	OFBHNKJTHNHXQT-RWPRNCAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.87
logP	5.329
PSA	117.63
MR	167.909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.98169
PM7_Total_Energy_ev	-6780.0442
PM7_Electronic_Energy_ev	-77722.6644
PM7_Dipole_Debye	6.79699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.773
PM7_LUMO_Energy_ev	-3.194
PM7_COSMO_Area_square_ang	514.68
PM7_COSMO_Volue_cubic_ang	721.84
PM7_Electron_Affinity_ev	3.194
PM7_Ionization_Energy_ev	11.773
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-7.4835
PM7_Electronigativity_ev	7.4835
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	6.527890459260986
OPENEYE_Name	~{N}-[(1~{S})-2-[[(1~{S})-1-[(~{E})-2-(benzenesulfonyl)vinyl]butyl]amino]-1-benzyl-2-oxo-ethyl]-4-morpholin-4-ium-4-yl-piperidine-1-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C=CS(=O)(=O)c2ccccc2)CCC)NC(=O)N3CCC(CC3)[NH+]4CCOCC4
Canonical_SMILES	CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC[C@H](CC1)[NH+]1CCOCC1)/C=C/S(=O)(=O)c1ccccc1
InChI	1/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/p+1/fC31H43N4O5S/h32-34H/q+1
InChI_3D	1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/p+1/b23-16+/t26-,29-/m0/s1
AuxInfo	1/1/N:26,28,1,2,3,4,5,6,29,7,8,9,10,17,18,13,19,20,21,22,23,24,14,27,11,30,25,12,31,15,16,33,34,35,32,36,37,38,39,40,41/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(38,39)/F:m/E:m/CRV:41.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;;;;;s17;s18;;;s21;s22;s17s18;;s11;s26;s28;s13s29;s15s27;s16s19s20;s15s30;s16s31;s21s22s25;d15;d16;;;s23s24;s12s14d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;/rC:-4.8764,4.5104,0;-1.5981,10.2529,0;-4.3789,5.3779,0;-4.3789,3.6429,0;-2.4656,9.7554,0;-.7306,9.7554,0;-3.3737,5.3779,0;-3.3737,3.6429,0;-2.4656,8.7502,0;-.7306,8.7502,0;-2.866,4.5104,0;-1.5981,8.2425,0;-.7321,5.7425,0;-1.5981,6.2425,0;.134,4.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9911,-1.8392,0;.2561,-1.8392,0;1.9911,-2.8444,0;.2561,-2.8444,0;;2.7321,7.7425,0;-1.866,4.5104,0;1.866,7.2425,0;1,6.7425,0;.134,6.2425,0;-.866,4.5104,0;0,2.0104,0;.634,5.3764,0;-.866,3.5104,0;1.1236,-1.3417,0;.634,3.6444,0;.866,3.5104,0;-2.5981,7.2425,0;-.5981,7.2425,0;1.1236,-3.3521,0;-1.5981,7.2425,0;-5.3764,4.5104,0;-1.5981,10.7529,0;-4.6296,5.8105,0;-4.6296,3.2103,0;-2.8982,10.006,0;-.2979,10.006,0;-3.125,5.8116,0;-3.125,3.2092,0;-2.8993,8.5014,0;-.2968,8.5014,0;-.7321,5.2425,0;-2.0311,5.9925,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.1612,-1.369,0;2.4836,-1.9255,0;-.2364,-1.9255,0;.086,-1.369,0;2.4833,-2.7566,0;2.1639,-3.3135,0;.0832,-3.3135,0;-.2362,-2.7566,0;-.321,-.3833,0;2.9821,7.3094,0;2.4821,8.1755,0;3.1651,7.9925,0;-1.866,5.0104,0;-1.866,4.0104,0;1.616,7.6755,0;2.116,6.8094,0;.75,7.1755,0;1.25,6.3094,0;-.116,6.6755,0;-.866,5.0104,0;1.134,5.3764,0;-1.299,3.2604,0;1.4446,-.9583,0;
Duplicates	DB02243_p0_t1;DB02243_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02243_p0_t1.sdf