CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100211_t0 (234)

Formula C₂₁H₁₈N₂O₄S

MW 394.44

InChIKey HYIXGXQQYAGGEE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 5.2601

PSA 103.88

MR 108.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.01994

PM7_Total_Energy_ev -4549.87126

PM7_Electronic_Energy_ev -36351.554

PM7_Dipole_Debye 6.86627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 374.99

PM7_COSMO_Volue_cubic_ang 452.95

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 3.4117940926337824

OPENEYE_Name (2~{E},4~{E})-5-[3-(benzenesulfonamido)-2-naphthyl]penta-2,4-dienehydroxamic acid

SMILES c1ccc(cc1)S(=O)(=O)Nc2cc3ccccc3cc2C=CC=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/C=C/c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1

InChI 1/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-15,23,25H,(H,22,24)/f/h22H

InChI_3D 1S/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-15,23,25H,(H,22,24)/b10-6+,13-7+

AuxInfo 1/1/N:1,4,5,2,3,18,19,6,7,17,8,9,20,10,11,12,13,14,16,15,21,23,22,24,27,25,26,28/E:(2,3)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6s10;d7s11s12;d10;d11s14;d8s9;s14;w17;s18;w19;s20;s15;s21;d21;;;s23;s16s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s20;s22;s23;s27;/rC:4.9877,5.8937,0;;0,1.0057,0;5.8554,5.3964,0;4.1204,5.396,0;.8679,-.4978,0;.8679,1.5135,0;5.8556,4.3912,0;4.1206,4.3908,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.9883,3.8833,0;4.3408,-.4979,0;4.3407,-1.4979,0;5.2066,-1.998,0;5.2065,-2.998,0;6.0725,-3.4981,0;4.9888,1.8833,0;6.0724,-4.4981,0;6.9386,-2.9982,0;5.9885,2.8836,0;3.9885,2.883,0;6.9383,-4.9982,0;4.9885,2.8833,0;4.9876,6.3937,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2879,5.6472,0;3.6876,5.6465,0;.8677,-.9978,0;.8679,2.0135,0;6.2894,4.1426,0;3.6869,4.1419,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7738,-.248,0;3.9076,-1.7479,0;5.6397,-1.7481,0;4.7735,-3.248,0;5.4219,1.6334,0;5.6393,-4.7481,0;6.9383,-5.4982,0;

Duplicates CHEMBL100211_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t0.sdf

Formula	C₂₁H₁₈N₂O₄S
MW	394.44
InChIKey	HYIXGXQQYAGGEE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	5.2601
PSA	103.88
MR	108.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.01994
PM7_Total_Energy_ev	-4549.87126
PM7_Electronic_Energy_ev	-36351.554
PM7_Dipole_Debye	6.86627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	374.99
PM7_COSMO_Volue_cubic_ang	452.95
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	3.4117940926337824
OPENEYE_Name	(2~{E},4~{E})-5-[3-(benzenesulfonamido)-2-naphthyl]penta-2,4-dienehydroxamic acid
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cc3ccccc3cc2C=CC=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/C=C/c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
InChI	1/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-15,23,25H,(H,22,24)/f/h22H
InChI_3D	1S/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-15,23,25H,(H,22,24)/b10-6+,13-7+
AuxInfo	1/1/N:1,4,5,2,3,18,19,6,7,17,8,9,20,10,11,12,13,14,16,15,21,23,22,24,27,25,26,28/E:(2,3)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6s10;d7s11s12;d10;d11s14;d8s9;s14;w17;s18;w19;s20;s15;s21;d21;;;s23;s16s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s20;s22;s23;s27;/rC:4.9877,5.8937,0;;0,1.0057,0;5.8554,5.3964,0;4.1204,5.396,0;.8679,-.4978,0;.8679,1.5135,0;5.8556,4.3912,0;4.1206,4.3908,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.9883,3.8833,0;4.3408,-.4979,0;4.3407,-1.4979,0;5.2066,-1.998,0;5.2065,-2.998,0;6.0725,-3.4981,0;4.9888,1.8833,0;6.0724,-4.4981,0;6.9386,-2.9982,0;5.9885,2.8836,0;3.9885,2.883,0;6.9383,-4.9982,0;4.9885,2.8833,0;4.9876,6.3937,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2879,5.6472,0;3.6876,5.6465,0;.8677,-.9978,0;.8679,2.0135,0;6.2894,4.1426,0;3.6869,4.1419,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7738,-.248,0;3.9076,-1.7479,0;5.6397,-1.7481,0;4.7735,-3.248,0;5.4219,1.6334,0;5.6393,-4.7481,0;6.9383,-5.4982,0;
Duplicates	CHEMBL100211_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t0.sdf