CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101654_s0_p7 (1770)

Formula C₂₅H₂₈N₅O₄S

MW 494.59

InChIKey APAWDSLNWRMJAD-IGKRIHCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

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 0

XLogP3 0

XLogP 2.21

logP 5.9374

PSA 178.78

MR 136.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.66156

PM7_Total_Energy_ev -5731.53066

PM7_Electronic_Energy_ev -51058.11249

PM7_Dipole_Debye 30.52756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.825

PM7_LUMO_Energy_ev -4.871

PM7_COSMO_Area_square_ang 491.37

PM7_COSMO_Volue_cubic_ang 581.36

PM7_Electron_Affinity_ev 4.871

PM7_Ionization_Energy_ev 10.825

PM7_Energy_Gap_ev 5.954

PM7_Global_Hardness_ev 2.977

PM7_Global_Softness_ev 0.3359086328518643

PM7_Chemical_Potential_ev -7.848

PM7_Electronigativity_ev 7.848

PM7_Back_Donation_Energy_ev -0.74425

PM7_Electrophilicity_ev 10.344491770238495

OPENEYE_Name [amino-[3-[[(1~{R})-2-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]propyl]carbamoyl]phenyl]methylene]ammonium

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(C(C)C)NC(=O)c3cccc(c3)C(=[NH2+])N)S(=O)(=O)N

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

InChI 1/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/p+1/fC25H28N5O4S/h29-30H,26-28H2/q+1

InChI_3D 1S/C25H28N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,26-27H2,1-2H3,(H,29,32)(H,30,31)(H2,28,33,34)/t22-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,7,8,4,11,5,6,9,10,12,25,13,15,16,17,14,18,24,19,20,21,26,27,28,29,30,31,32,33,34,35/E:(1,2)(10,11)(12,13)(26,27)(33,34)/F:m/E:m/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;;s21;s22s23s24;d19;s19;;s17s21;s20s24;d20;d21;;;s18s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s26;/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;8.0941,3.4956,0;8.4642,4.8605,0;6.7292,3.8656,0;7.5967,4.3631,0;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;7.6604,3.2468,0;8.5279,3.7443,0;8.3428,3.0618,0;8.7129,4.4268,0;8.2154,5.2943,0;8.8979,5.1092,0;6.9779,3.4319,0;7.348,4.7968,0;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 CHEMBL101654_s0_p7;CHEMBL330207_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p7.sdf

Formula	C₂₅H₂₈N₅O₄S
MW	494.59
InChIKey	APAWDSLNWRMJAD-IGKRIHCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
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	0
XLogP3	0
XLogP	2.21
logP	5.9374
PSA	178.78
MR	136.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.66156
PM7_Total_Energy_ev	-5731.53066
PM7_Electronic_Energy_ev	-51058.11249
PM7_Dipole_Debye	30.52756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.825
PM7_LUMO_Energy_ev	-4.871
PM7_COSMO_Area_square_ang	491.37
PM7_COSMO_Volue_cubic_ang	581.36
PM7_Electron_Affinity_ev	4.871
PM7_Ionization_Energy_ev	10.825
PM7_Energy_Gap_ev	5.954
PM7_Global_Hardness_ev	2.977
PM7_Global_Softness_ev	0.3359086328518643
PM7_Chemical_Potential_ev	-7.848
PM7_Electronigativity_ev	7.848
PM7_Back_Donation_Energy_ev	-0.74425
PM7_Electrophilicity_ev	10.344491770238495
OPENEYE_Name	[amino-[3-[[(1~{R})-2-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]propyl]carbamoyl]phenyl]methylene]ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(C(C)C)NC(=O)c3cccc(c3)C(=[NH2+])N)S(=O)(=O)N
Canonical_SMILES	CC([C@H](C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N)NC(=O)c1cccc(c1)C(=[NH2])N)C
InChI	1/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/p+1/fC25H28N5O4S/h29-30H,26-28H2/q+1
InChI_3D	1S/C25H28N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,26-27H2,1-2H3,(H,29,32)(H,30,31)(H2,28,33,34)/t22-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,7,8,4,11,5,6,9,10,12,25,13,15,16,17,14,18,24,19,20,21,26,27,28,29,30,31,32,33,34,35/E:(1,2)(10,11)(12,13)(26,27)(33,34)/F:m/E:m/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;;s21;s22s23s24;d19;s19;;s17s21;s20s24;d20;d21;;;s18s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s26;/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;8.0941,3.4956,0;8.4642,4.8605,0;6.7292,3.8656,0;7.5967,4.3631,0;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;7.6604,3.2468,0;8.5279,3.7443,0;8.3428,3.0618,0;8.7129,4.4268,0;8.2154,5.2943,0;8.8979,5.1092,0;6.9779,3.4319,0;7.348,4.7968,0;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	CHEMBL101654_s0_p7;CHEMBL330207_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p7.sdf