CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101981_p7 (2130)

Formula C₂₀H₂₈N₃O₅S

MW 422.52

InChIKey CNEKWCSJAXATCC-BTYOLFGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.5357

PSA 108.76

MR 112.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.41788

PM7_Total_Energy_ev -5037.98486

PM7_Electronic_Energy_ev -45563.29154

PM7_Dipole_Debye 19.2175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.779

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 392.89

PM7_COSMO_Volue_cubic_ang 511.07

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 11.779

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -7.883

PM7_Electronigativity_ev 7.883

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 7.975062756673512

OPENEYE_Name diethyl-[[3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]ammonium

SMILES c1cc(c(c(c1)C[NH+](CC)CC)N(C)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO

Canonical_SMILES CC[NH+](Cc1cccc(c1N(S(=O)(=O)c1ccc(cc1)OC)C)C(=O)NO)CC

InChI 1/C20H27N3O5S/c1-5-23(6-2)14-15-8-7-9-18(20(24)21-25)19(15)22(3)29(26,27)17-12-10-16(28-4)11-13-17/h7-13,25H,5-6,14H2,1-4H3,(H,21,24)/p+1/fC20H28N3O5S/h21,23H/q+1

InChI_3D 1S/C20H27N3O5S/c1-5-23(6-2)14-15-8-7-9-18(20(24)21-25)19(15)22(3)29(26,27)17-12-10-16(28-4)11-13-17/h7-13,25H,5-6,14H2,1-4H3,(H,21,24)/p+1

AuxInfo 1/1/N:14,15,16,17,19,20,1,3,2,4,5,6,7,18,9,11,12,8,10,13,21,22,23,24,27,25,26,28,29/E:(1,2)(5,6)(10,11)(12,13)(26,27)/F:m/E:m/CRV:29.6/rA:57cCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;;;s9;s14;s15;s13;s10s16;s18s19s20;d13;;;s21;s11s17;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.1255,4.3906,0;-3.258,5.8931,0;-3.255,3.888,0;-2.3875,5.3905,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.1226,5.3906,0;-2.3816,4.3854,0;-2.3856,2.3732,0;3.6232,4.2356,0;4.248,1.1357,0;.866,3.5104,0;-4.9887,6.8906,0;2.3856,2.3732,0;2.7557,3.7382,0;3.7506,2.0032,0;-3.2502,1.8707,0;0,3.0104,0;3.2531,2.8707,0;-2.3886,3.3732,0;-1.366,2.6444,0;-.366,4.3764,0;-4.1177,2.3681,0;-4.9887,5.8906,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,4.1412,0;-3.2588,6.3931,0;-3.2565,3.388,0;-1.9552,5.6418,0;3.3744,4.6694,0;3.8719,3.8019,0;4.0569,4.4843,0;4.6817,1.3844,0;3.8143,.887,0;4.4967,.7019,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.4887,6.8906,0;-5.4887,6.8906,0;-4.9887,7.3906,0;2.1369,2.807,0;2.6343,1.9395,0;2.3219,3.4894,0;2.507,4.1719,0;3.3168,1.7544,0;4.1843,2.2519,0;-3.2487,1.3707,0;-4.5499,2.1168,0;3.6869,3.1194,0;

Duplicates CHEMBL101981_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p7.sdf

Formula	C₂₀H₂₈N₃O₅S
MW	422.52
InChIKey	CNEKWCSJAXATCC-BTYOLFGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.5357
PSA	108.76
MR	112.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.41788
PM7_Total_Energy_ev	-5037.98486
PM7_Electronic_Energy_ev	-45563.29154
PM7_Dipole_Debye	19.2175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.779
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	392.89
PM7_COSMO_Volue_cubic_ang	511.07
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	11.779
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-7.883
PM7_Electronigativity_ev	7.883
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	7.975062756673512
OPENEYE_Name	diethyl-[[3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]ammonium
SMILES	c1cc(c(c(c1)C[NH+](CC)CC)N(C)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO
Canonical_SMILES	CC[NH+](Cc1cccc(c1N(S(=O)(=O)c1ccc(cc1)OC)C)C(=O)NO)CC
InChI	1/C20H27N3O5S/c1-5-23(6-2)14-15-8-7-9-18(20(24)21-25)19(15)22(3)29(26,27)17-12-10-16(28-4)11-13-17/h7-13,25H,5-6,14H2,1-4H3,(H,21,24)/p+1/fC20H28N3O5S/h21,23H/q+1
InChI_3D	1S/C20H27N3O5S/c1-5-23(6-2)14-15-8-7-9-18(20(24)21-25)19(15)22(3)29(26,27)17-12-10-16(28-4)11-13-17/h7-13,25H,5-6,14H2,1-4H3,(H,21,24)/p+1
AuxInfo	1/1/N:14,15,16,17,19,20,1,3,2,4,5,6,7,18,9,11,12,8,10,13,21,22,23,24,27,25,26,28,29/E:(1,2)(5,6)(10,11)(12,13)(26,27)/F:m/E:m/CRV:29.6/rA:57cCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;;;s9;s14;s15;s13;s10s16;s18s19s20;d13;;;s21;s11s17;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.1255,4.3906,0;-3.258,5.8931,0;-3.255,3.888,0;-2.3875,5.3905,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.1226,5.3906,0;-2.3816,4.3854,0;-2.3856,2.3732,0;3.6232,4.2356,0;4.248,1.1357,0;.866,3.5104,0;-4.9887,6.8906,0;2.3856,2.3732,0;2.7557,3.7382,0;3.7506,2.0032,0;-3.2502,1.8707,0;0,3.0104,0;3.2531,2.8707,0;-2.3886,3.3732,0;-1.366,2.6444,0;-.366,4.3764,0;-4.1177,2.3681,0;-4.9887,5.8906,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,4.1412,0;-3.2588,6.3931,0;-3.2565,3.388,0;-1.9552,5.6418,0;3.3744,4.6694,0;3.8719,3.8019,0;4.0569,4.4843,0;4.6817,1.3844,0;3.8143,.887,0;4.4967,.7019,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.4887,6.8906,0;-5.4887,6.8906,0;-4.9887,7.3906,0;2.1369,2.807,0;2.6343,1.9395,0;2.3219,3.4894,0;2.507,4.1719,0;3.3168,1.7544,0;4.1843,2.2519,0;-3.2487,1.3707,0;-4.5499,2.1168,0;3.6869,3.1194,0;
Duplicates	CHEMBL101981_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p7.sdf