CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101734_s0_p7 (1869)

Formula C₂₈H₃₂N₅O₄S

MW 534.65

InChIKey SLNVOVYKLZGGET-ZABIDQNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.31

logP 6.8617

PSA 178.78

MR 148.657

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.63737

PM7_Total_Energy_ev -6155.03998

PM7_Electronic_Energy_ev -62812.14508

PM7_Dipole_Debye 12.87828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.121

PM7_LUMO_Energy_ev -4.154

PM7_COSMO_Area_square_ang 483.94

PM7_COSMO_Volue_cubic_ang 625.3

PM7_Electron_Affinity_ev 4.154

PM7_Ionization_Energy_ev 11.121

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -7.6375

PM7_Electronigativity_ev 7.6375

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 8.372528527343189

OPENEYE_Name [amino-[3-[[(1~{S})-1-cyclohexyl-2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]carbamoyl]phenyl]methylene]ammonium

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(C3CCCCC3)NC(=O)c4cccc(c4)C(=[NH2+])N)S(=O)(=O)N

Canonical_SMILES O=C([C@H](C1CCCCC1)NC(=O)c1cccc(c1)C(=[NH2])N)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C28H31N5O4S/c29-26(30)20-9-6-10-21(17-20)27(34)33-25(19-7-2-1-3-8-19)28(35)32-22-15-13-18(14-16-22)23-11-4-5-12-24(23)38(31,36)37/h4-6,9-17,19,25H,1-3,7-8H2,(H3,29,30)(H,32,35)(H,33,34)(H2,31,36,37)/p+1/fC28H32N5O4S/h32-33H,29-31H2/q+1

InChI_3D 1S/C28H32N5O4S/c29-26(30)20-9-6-10-21(17-20)27(34)33-25(19-7-2-1-3-8-19)28(35)32-22-15-13-18(14-16-22)23-11-4-5-12-24(23)38(31,36)37/h4-6,9-17,19,25H,1-3,7-8,29-30H2,(H,32,35)(H,33,34)(H2,31,36,37)/t25-/m0/s1

AuxInfo 1/1/N:22,23,24,1,2,3,25,26,7,8,4,11,5,6,9,10,12,13,27,15,16,17,14,18,28,19,20,21,29,30,31,32,33,34,35,36,37,38/E:(2,3)(7,8)(13,14)(15,16)(29,30)(36,37)/F:m/E:m/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;s22;s22;s23;s24;s25s26;s21s27;d19;s19;;s17s21;s20s28;d20;d21;;;s18s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s29;/rC:;-.8675,.4975,0;6.2368,8.2091,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;5.2368,8.2092,0;6.7368,7.3371,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;5.2317,6.4741,0;2.3856,2.3732,0;.8675,1.5027,0;4.7317,7.3461,0;6.2368,6.4652,0;4.1296,3.3733,0;0,2.0104,0;3.7317,7.3505,0;6.7343,5.5977,0;5.8617,3.3682,0;9.4882,1.658,0;9.3184,2.6435,0;8.7233,1.0138,0;8.3741,2.9883,0;7.7791,1.3585,0;7.5997,2.3475,0;6.7292,3.8656,0;3.2355,8.2187,0;3.2279,6.4866,0;0,4.0104,0;4.9971,3.8707,0;6.2317,4.7331,0;7.7343,5.5947,0;5.8587,2.3682,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;6.4875,8.6418,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;4.9881,8.6429,0;7.2368,7.3371,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;4.9792,6.0425,0;9.7382,1.225,0;9.9584,1.8281,0;9.8184,2.6421,0;9.4061,3.1358,0;8.4733,.5808,0;9.1067,.6927,0;8.6254,3.4205,0;7.9927,3.3115,0;7.2791,1.357,0;7.6928,.866,0;7.13,2.176,0;7.1629,4.1143,0;2.7355,8.2209,0;3.476,6.0525,0;2.7279,6.4888,0;-.433,4.2604,0;.433,4.2604,0;4.9986,4.3707,0;5.7317,4.7346,0;3.4874,8.6506,0;

Duplicates CHEMBL101734_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p7.sdf

Formula	C₂₈H₃₂N₅O₄S
MW	534.65
InChIKey	SLNVOVYKLZGGET-ZABIDQNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.31
logP	6.8617
PSA	178.78
MR	148.657
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.63737
PM7_Total_Energy_ev	-6155.03998
PM7_Electronic_Energy_ev	-62812.14508
PM7_Dipole_Debye	12.87828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.121
PM7_LUMO_Energy_ev	-4.154
PM7_COSMO_Area_square_ang	483.94
PM7_COSMO_Volue_cubic_ang	625.3
PM7_Electron_Affinity_ev	4.154
PM7_Ionization_Energy_ev	11.121
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-7.6375
PM7_Electronigativity_ev	7.6375
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	8.372528527343189
OPENEYE_Name	[amino-[3-[[(1~{S})-1-cyclohexyl-2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]carbamoyl]phenyl]methylene]ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(C3CCCCC3)NC(=O)c4cccc(c4)C(=[NH2+])N)S(=O)(=O)N
Canonical_SMILES	O=C([C@H](C1CCCCC1)NC(=O)c1cccc(c1)C(=[NH2])N)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C28H31N5O4S/c29-26(30)20-9-6-10-21(17-20)27(34)33-25(19-7-2-1-3-8-19)28(35)32-22-15-13-18(14-16-22)23-11-4-5-12-24(23)38(31,36)37/h4-6,9-17,19,25H,1-3,7-8H2,(H3,29,30)(H,32,35)(H,33,34)(H2,31,36,37)/p+1/fC28H32N5O4S/h32-33H,29-31H2/q+1
InChI_3D	1S/C28H32N5O4S/c29-26(30)20-9-6-10-21(17-20)27(34)33-25(19-7-2-1-3-8-19)28(35)32-22-15-13-18(14-16-22)23-11-4-5-12-24(23)38(31,36)37/h4-6,9-17,19,25H,1-3,7-8,29-30H2,(H,32,35)(H,33,34)(H2,31,36,37)/t25-/m0/s1
AuxInfo	1/1/N:22,23,24,1,2,3,25,26,7,8,4,11,5,6,9,10,12,13,27,15,16,17,14,18,28,19,20,21,29,30,31,32,33,34,35,36,37,38/E:(2,3)(7,8)(13,14)(15,16)(29,30)(36,37)/F:m/E:m/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;s22;s22;s23;s24;s25s26;s21s27;d19;s19;;s17s21;s20s28;d20;d21;;;s18s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s29;/rC:;-.8675,.4975,0;6.2368,8.2091,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;5.2368,8.2092,0;6.7368,7.3371,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;5.2317,6.4741,0;2.3856,2.3732,0;.8675,1.5027,0;4.7317,7.3461,0;6.2368,6.4652,0;4.1296,3.3733,0;0,2.0104,0;3.7317,7.3505,0;6.7343,5.5977,0;5.8617,3.3682,0;9.4882,1.658,0;9.3184,2.6435,0;8.7233,1.0138,0;8.3741,2.9883,0;7.7791,1.3585,0;7.5997,2.3475,0;6.7292,3.8656,0;3.2355,8.2187,0;3.2279,6.4866,0;0,4.0104,0;4.9971,3.8707,0;6.2317,4.7331,0;7.7343,5.5947,0;5.8587,2.3682,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;6.4875,8.6418,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;4.9881,8.6429,0;7.2368,7.3371,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;4.9792,6.0425,0;9.7382,1.225,0;9.9584,1.8281,0;9.8184,2.6421,0;9.4061,3.1358,0;8.4733,.5808,0;9.1067,.6927,0;8.6254,3.4205,0;7.9927,3.3115,0;7.2791,1.357,0;7.6928,.866,0;7.13,2.176,0;7.1629,4.1143,0;2.7355,8.2209,0;3.476,6.0525,0;2.7279,6.4888,0;-.433,4.2604,0;.433,4.2604,0;4.9986,4.3707,0;5.7317,4.7346,0;3.4874,8.6506,0;
Duplicates	CHEMBL101734_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p7.sdf