CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101734_s0_p0 (1868)

Formula C₂₈H₃₁N₅O₄S

MW 533.64

InChIKey SLNVOVYKLZGGET-KXFWOLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.31

logP 6.6475

PSA 176.61

MR 147.694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.99718

PM7_Total_Energy_ev -6146.84048

PM7_Electronic_Energy_ev -58819.48365

PM7_Dipole_Debye 7.24581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 526.34

PM7_COSMO_Volue_cubic_ang 624.99

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.196427073925945

OPENEYE_Name 3-carbamimidoyl-~{N}-[(1~{S})-1-cyclohexyl-2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]benzamide

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

Canonical_SMILES O=C([C@H](C1CCCCC1)NC(=O)c1cccc(c1)C(=N)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)/f/h29,32-33H,30-31H2

InChI_3D 1S/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)/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:(2,3)(7,8)(13,14)(15,16)(36,37)/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;s22;s22;s23;s24;s25s26;s21s27;w19;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;/rC:;-.8675,.4975,0;4.7317,7.3461,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;5.2368,8.2092,0;5.2317,6.4741,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7368,7.3371,0;2.3856,2.3732,0;.8675,1.5027,0;6.2368,8.2091,0;6.2368,6.4652,0;4.1296,3.3733,0;0,2.0104,0;6.7381,9.0744,0;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;7.7381,9.0729,0;6.2394,9.9412,0;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;4.2317,7.3483,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;4.9881,8.6429,0;4.9792,6.0425,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;7.2368,7.3371,0;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;7.9888,9.5055,0;5.7394,9.9419,0;6.4901,10.3738,0;-.433,4.2604,0;.433,4.2604,0;4.9986,4.3707,0;5.7317,4.7346,0;

Duplicates CHEMBL101734_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p0.sdf

Formula	C₂₈H₃₁N₅O₄S
MW	533.64
InChIKey	SLNVOVYKLZGGET-KXFWOLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.31
logP	6.6475
PSA	176.61
MR	147.694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.99718
PM7_Total_Energy_ev	-6146.84048
PM7_Electronic_Energy_ev	-58819.48365
PM7_Dipole_Debye	7.24581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	526.34
PM7_COSMO_Volue_cubic_ang	624.99
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.196427073925945
OPENEYE_Name	3-carbamimidoyl-~{N}-[(1~{S})-1-cyclohexyl-2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]benzamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(C3CCCCC3)NC(=O)c4cccc(c4)C(=N)N)S(=O)(=O)N
Canonical_SMILES	O=C([C@H](C1CCCCC1)NC(=O)c1cccc(c1)C(=N)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)/f/h29,32-33H,30-31H2
InChI_3D	1S/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)/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:(2,3)(7,8)(13,14)(15,16)(36,37)/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;s22;s22;s23;s24;s25s26;s21s27;w19;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;/rC:;-.8675,.4975,0;4.7317,7.3461,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;5.2368,8.2092,0;5.2317,6.4741,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7368,7.3371,0;2.3856,2.3732,0;.8675,1.5027,0;6.2368,8.2091,0;6.2368,6.4652,0;4.1296,3.3733,0;0,2.0104,0;6.7381,9.0744,0;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;7.7381,9.0729,0;6.2394,9.9412,0;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;4.2317,7.3483,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;4.9881,8.6429,0;4.9792,6.0425,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;7.2368,7.3371,0;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;7.9888,9.5055,0;5.7394,9.9419,0;6.4901,10.3738,0;-.433,4.2604,0;.433,4.2604,0;4.9986,4.3707,0;5.7317,4.7346,0;
Duplicates	CHEMBL101734_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101734_s0_p0.sdf