CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08643_p7 (8265)

Formula C₂₄H₃₂N₃O₄S

MW 458.59

InChIKey QFAWBPLETHINFK-ZBAJEAFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 1.9272

PSA 139.91

MR 128.998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.17278

PM7_Total_Energy_ev -5290.86743

PM7_Electronic_Energy_ev -49081.95218

PM7_Dipole_Debye 8.00198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.582

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 466.78

PM7_COSMO_Volue_cubic_ang 584.69

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 11.582

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -7.6835

PM7_Electronigativity_ev 7.6835

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 7.571652205976657

OPENEYE_Name [(1~{R})-2-[[2-[[(1~{S})-1-methoxycarbonyl-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]-[(4-phenylphenyl)methyl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2)C[NH2+]C(C(=O)NCC(=O)NC(C(=O)OC)C(C)C)CS

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)[NH2+]Cc1ccc(cc1)c1ccccc1

InChI 1/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/p+1/fC24H32N3O4S/h25-27H/q+1

InChI_3D 1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/p+1/t20-,22-/m0/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,8,9,6,7,19,20,21,24,12,10,11,22,13,23,14,15,27,25,26,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;s12;s13;;s14s21;s15;s16s17s23;s14s20;s13s23;s19s22;d13;d14;d15;s15s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s32;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-3.5,7.1548,0;-1,8.0208,0;-5,9.0208,0;-6,7.0208,0;-5,6.0208,0;-5.866,10.5208,0;0,6.0208,0;-2.5,7.1548,0;0,9.0208,0;0,8.0208,0;-5,8.0208,0;-5,7.0208,0;-1.5,7.1548,0;-4,8.0208,0;0,7.0208,0;-4,6.2887,0;-1.5,8.8868,0;-4.134,9.5208,0;-5.866,9.5208,0;0,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-6,7.5208,0;-6,6.5208,0;-6.5,7.0208,0;-5.5,6.0208,0;-4.5,6.0208,0;-5,5.5208,0;-6.366,10.5208,0;-5.366,10.5208,0;-5.866,11.0208,0;-.5,6.0208,0;.5,6.0208,0;-2.5,7.6548,0;-2.5,6.6548,0;-.5,9.0208,0;.5,9.0208,0;.5,8.0208,0;-5.5,8.0208,0;-4.5,7.0208,0;-1.25,6.7218,0;-3.75,8.4538,0;-.5,7.0208,0;-.433,10.2708,0;.5,7.0208,0;

Duplicates DB08643_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p7.sdf

Formula	C₂₄H₃₂N₃O₄S
MW	458.59
InChIKey	QFAWBPLETHINFK-ZBAJEAFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	1.9272
PSA	139.91
MR	128.998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.17278
PM7_Total_Energy_ev	-5290.86743
PM7_Electronic_Energy_ev	-49081.95218
PM7_Dipole_Debye	8.00198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.582
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	466.78
PM7_COSMO_Volue_cubic_ang	584.69
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	11.582
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-7.6835
PM7_Electronigativity_ev	7.6835
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	7.571652205976657
OPENEYE_Name	[(1~{R})-2-[[2-[[(1~{S})-1-methoxycarbonyl-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]-[(4-phenylphenyl)methyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C[NH2+]C(C(=O)NCC(=O)NC(C(=O)OC)C(C)C)CS
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)[NH2+]Cc1ccc(cc1)c1ccccc1
InChI	1/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/p+1/fC24H32N3O4S/h25-27H/q+1
InChI_3D	1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/p+1/t20-,22-/m0/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,8,9,6,7,19,20,21,24,12,10,11,22,13,23,14,15,27,25,26,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;s12;s13;;s14s21;s15;s16s17s23;s14s20;s13s23;s19s22;d13;d14;d15;s15s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s32;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-3.5,7.1548,0;-1,8.0208,0;-5,9.0208,0;-6,7.0208,0;-5,6.0208,0;-5.866,10.5208,0;0,6.0208,0;-2.5,7.1548,0;0,9.0208,0;0,8.0208,0;-5,8.0208,0;-5,7.0208,0;-1.5,7.1548,0;-4,8.0208,0;0,7.0208,0;-4,6.2887,0;-1.5,8.8868,0;-4.134,9.5208,0;-5.866,9.5208,0;0,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-6,7.5208,0;-6,6.5208,0;-6.5,7.0208,0;-5.5,6.0208,0;-4.5,6.0208,0;-5,5.5208,0;-6.366,10.5208,0;-5.366,10.5208,0;-5.866,11.0208,0;-.5,6.0208,0;.5,6.0208,0;-2.5,7.6548,0;-2.5,6.6548,0;-.5,9.0208,0;.5,9.0208,0;.5,8.0208,0;-5.5,8.0208,0;-4.5,7.0208,0;-1.25,6.7218,0;-3.75,8.4538,0;-.5,7.0208,0;-.433,10.2708,0;.5,7.0208,0;
Duplicates	DB08643_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p7.sdf