CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101981_p0 (2129)

Formula C₂₀H₂₇N₃O₅S

MW 421.51

InChIKey CNEKWCSJAXATCC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.9528

PSA 107.56

MR 110.958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.66828

PM7_Total_Energy_ev -5030.51843

PM7_Electronic_Energy_ev -45039.17373

PM7_Dipole_Debye 8.26523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 391.22

PM7_COSMO_Volue_cubic_ang 507.89

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.6722977714556664

OPENEYE_Name 3-(diethylaminomethyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)CN(CC)CC)N(C)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO

Canonical_SMILES CCN(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)/f/h21H

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)

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:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.259,4.8707,0;4.9822,1.8656,0;.866,3.5104,0;-4.9887,6.8906,0;2.3856,2.3732,0;3.2561,3.8707,0;4.1177,2.3681,0;-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;3.759,4.8692,0;2.759,4.8721,0;3.2605,5.3707,0;5.2335,2.2978,0;4.7309,1.4333,0;5.4145,1.6143,0;.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;3.7561,3.8692,0;2.7561,3.8721,0;3.8664,1.9358,0;4.3689,2.8004,0;-3.2487,1.3707,0;-4.5499,2.1168,0;

Duplicates CHEMBL101981_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p0.sdf

Formula	C₂₀H₂₇N₃O₅S
MW	421.51
InChIKey	CNEKWCSJAXATCC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.9528
PSA	107.56
MR	110.958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.66828
PM7_Total_Energy_ev	-5030.51843
PM7_Electronic_Energy_ev	-45039.17373
PM7_Dipole_Debye	8.26523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	391.22
PM7_COSMO_Volue_cubic_ang	507.89
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.6722977714556664
OPENEYE_Name	3-(diethylaminomethyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)CN(CC)CC)N(C)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO
Canonical_SMILES	CCN(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)/f/h21H
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)
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:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.259,4.8707,0;4.9822,1.8656,0;.866,3.5104,0;-4.9887,6.8906,0;2.3856,2.3732,0;3.2561,3.8707,0;4.1177,2.3681,0;-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;3.759,4.8692,0;2.759,4.8721,0;3.2605,5.3707,0;5.2335,2.2978,0;4.7309,1.4333,0;5.4145,1.6143,0;.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;3.7561,3.8692,0;2.7561,3.8721,0;3.8664,1.9358,0;4.3689,2.8004,0;-3.2487,1.3707,0;-4.5499,2.1168,0;
Duplicates	CHEMBL101981_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101981_p0.sdf