CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196163_p7 (2538918)

Formula C₂₄H₂₈N₃O₂S

MW 422.56

InChIKey VNHUAHFVZMNTCU-WWPMNQFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 3.819

PSA 90.88

MR 124.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.89755

PM7_Total_Energy_ev -4645.77544

PM7_Electronic_Energy_ev -44006.2841

PM7_Dipole_Debye 10.91934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.594

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 398.13

PM7_COSMO_Volue_cubic_ang 533.24

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 11.594

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 7.544523360603349

OPENEYE_Name diethyl-[[4-[[[3-(thiophene-2-carbonylamino)benzoyl]amino]methyl]phenyl]methyl]ammonium

SMILES c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3ccc(cc3)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccc(cc1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC

InChI 1/C24H27N3O2S/c1-3-27(4-2)17-19-12-10-18(11-13-19)16-25-23(28)20-7-5-8-21(15-20)26-24(29)22-9-6-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1/fC24H28N3O2S/h25-27H/q+1

InChI_3D 1S/C24H27N3O2S/c1-3-27(4-2)17-19-12-10-18(11-13-19)16-25-23(28)20-7-5-8-21(15-20)26-24(29)22-9-6-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1

AuxInfo 1/1/N:19,20,23,24,1,2,3,8,9,4,5,6,7,11,10,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s3d10;s4d5;s6d7;d8s10;d9;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:5.132,2.1851,0;;5.3384,3.1636,0;1.8985,6.0878,0;2.2641,7.7839,0;.9159,6.2996,0;1.2814,7.9957,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;2.5676,6.831,0;.6023,7.2546,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;-1.7742,5.7209,0;-.9314,9.6311,0;4.2783,6.4623,0;-.3752,7.4653,0;-1.5635,6.6985,0;-1.1421,8.6536,0;2.4741,2.2373,0;4.0676,5.4847,0;-1.3528,7.676,0;5.7608,5.1198,0;3.007,.5893,0;.5008,1.5426,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;2.0523,5.6121,0;2.6002,8.154,0;.5813,5.928,0;1.1297,8.4721,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;-1.2854,5.6156,0;-2.2629,5.8263,0;-1.8795,5.2321,0;-1.4201,9.7365,0;-.4426,9.5258,0;-.826,10.1199,0;4.7671,6.3569,0;4.3837,6.9511,0;-.4806,6.9765,0;-.2699,7.9541,0;-2.0522,6.8038,0;-1.0747,6.5931,0;-.6533,8.5482,0;-1.6308,8.7589,0;2.103,2.5724,0;3.5917,5.3316,0;-1.8415,7.7814,0;

Duplicates CHEMBL5196163_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p7.sdf

Formula	C₂₄H₂₈N₃O₂S
MW	422.56
InChIKey	VNHUAHFVZMNTCU-WWPMNQFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	3.819
PSA	90.88
MR	124.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.89755
PM7_Total_Energy_ev	-4645.77544
PM7_Electronic_Energy_ev	-44006.2841
PM7_Dipole_Debye	10.91934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.594
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	398.13
PM7_COSMO_Volue_cubic_ang	533.24
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	11.594
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	7.544523360603349
OPENEYE_Name	diethyl-[[4-[[[3-(thiophene-2-carbonylamino)benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3ccc(cc3)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccc(cc1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-19-12-10-18(11-13-19)16-25-23(28)20-7-5-8-21(15-20)26-24(29)22-9-6-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1/fC24H28N3O2S/h25-27H/q+1
InChI_3D	1S/C24H27N3O2S/c1-3-27(4-2)17-19-12-10-18(11-13-19)16-25-23(28)20-7-5-8-21(15-20)26-24(29)22-9-6-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1
AuxInfo	1/1/N:19,20,23,24,1,2,3,8,9,4,5,6,7,11,10,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s3d10;s4d5;s6d7;d8s10;d9;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:5.132,2.1851,0;;5.3384,3.1636,0;1.8985,6.0878,0;2.2641,7.7839,0;.9159,6.2996,0;1.2814,7.9957,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;2.5676,6.831,0;.6023,7.2546,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;-1.7742,5.7209,0;-.9314,9.6311,0;4.2783,6.4623,0;-.3752,7.4653,0;-1.5635,6.6985,0;-1.1421,8.6536,0;2.4741,2.2373,0;4.0676,5.4847,0;-1.3528,7.676,0;5.7608,5.1198,0;3.007,.5893,0;.5008,1.5426,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;2.0523,5.6121,0;2.6002,8.154,0;.5813,5.928,0;1.1297,8.4721,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;-1.2854,5.6156,0;-2.2629,5.8263,0;-1.8795,5.2321,0;-1.4201,9.7365,0;-.4426,9.5258,0;-.826,10.1199,0;4.7671,6.3569,0;4.3837,6.9511,0;-.4806,6.9765,0;-.2699,7.9541,0;-2.0522,6.8038,0;-1.0747,6.5931,0;-.6533,8.5482,0;-1.6308,8.7589,0;2.103,2.5724,0;3.5917,5.3316,0;-1.8415,7.7814,0;
Duplicates	CHEMBL5196163_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p7.sdf