CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102257_s0_p7 (2410)

Formula C₂₃H₂₇N₂O₄S

MW 427.54

InChIKey GTHURDNXWAMVPK-PZWHVVSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.4983

PSA 111.62

MR 120.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.23906

PM7_Total_Energy_ev -4913.36401

PM7_Electronic_Energy_ev -44594.05897

PM7_Dipole_Debye 7.90358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.02

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 407.3

PM7_COSMO_Volue_cubic_ang 517.26

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 12.02

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -7.81

PM7_Electronigativity_ev 7.81

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 7.244192399049881

OPENEYE_Name [(1~{S})-1,2-diphenylethyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CC(c2ccccc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@H](c1ccccc1)Cc1ccccc1

InChI 1/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3/p+1/fC23H27N2O4S/h24H/q+1

InChI_3D 1S/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3/p+1/t20-,23+/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,13,21,14,15,16,22,17,18,23,25,24,28,29,26,27,30/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;;s15s20;s16s21;s17;s21s22;;;s18;s23;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s25;/rC:;3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL102257_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p7.sdf

Formula	C₂₃H₂₇N₂O₄S
MW	427.54
InChIKey	GTHURDNXWAMVPK-PZWHVVSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.4983
PSA	111.62
MR	120.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.23906
PM7_Total_Energy_ev	-4913.36401
PM7_Electronic_Energy_ev	-44594.05897
PM7_Dipole_Debye	7.90358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.02
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	407.3
PM7_COSMO_Volue_cubic_ang	517.26
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	12.02
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-7.81
PM7_Electronigativity_ev	7.81
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	7.244192399049881
OPENEYE_Name	[(1~{S})-1,2-diphenylethyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccccc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@H](c1ccccc1)Cc1ccccc1
InChI	1/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3/p+1/fC23H27N2O4S/h24H/q+1
InChI_3D	1S/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3/p+1/t20-,23+/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,13,21,14,15,16,22,17,18,23,25,24,28,29,26,27,30/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;;s15s20;s16s21;s17;s21s22;;;s18;s23;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s25;/rC:;3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL102257_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p7.sdf