CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194032_t0 (2536594)

Formula C₁₇H₁₀ClN₃O₄S

MW 387.8

InChIKey KQWWHSGCJCJWQT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.9378

PSA 133.85

MR 100.595

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.3608

PM7_Total_Energy_ev -4402.23917

PM7_Electronic_Energy_ev -29585.97101

PM7_Dipole_Debye 6.52644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.786

PM7_COSMO_Area_square_ang 365.93

PM7_COSMO_Volue_cubic_ang 397.66

PM7_Electron_Affinity_ev 1.786

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.493

PM7_Electronigativity_ev 5.493

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 4.069739546803345

OPENEYE_Name 6-chloro-3-[(6-nitro-1~{H}-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one

SMILES c1cc(cc2c1nc([nH]2)SCc3cc4cc(ccc4oc3=O)Cl)[N+](=O)[O-]

Canonical_SMILES Clc1ccc2c(c1)cc(c(=O)o2)CSc1nc2c([nH]1)cc(cc2)[N](=O)O

InChI 1/C17H10ClN3O4S/c18-11-1-4-15-9(6-11)5-10(16(22)25-15)8-26-17-19-13-3-2-12(21(23)24)7-14(13)20-17/h1-7H,8H2,(H,19,20)/f/h20H

InChI_3D 1S/C17H11ClN3O4S/c18-11-1-4-15-9(6-11)5-10(16(22)25-15)8-26-17-19-13-3-2-12(21(23)24)7-14(13)20-17/h1-7H,8H2,(H,19,20)(H,23,24)

AuxInfo 1/1/N:4,2,1,3,14,5,6,17,7,15,12,10,8,9,11,16,13,26,18,19,20,22,21,23,24,25/E:(23,24)/F:m/E:m/CRV:21.5/rA:36nCCCCCCCCCCCCCCCCCNNN+O-OOOSClHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s6d8;s2d6;s3d7;s4d5;;s7;d14;s15;s15;s8d13;s9s13;s10;s20;d16;d20;s11s16;s13s17;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s19;/rC:.868,-.4979,0;;6.796,4.8466,0;6.2855,5.7132,0;4.7844,4.8411,0;.868,1.5137,0;5.2833,3.9745,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;6.2902,3.9758,0;5.2798,5.7105,0;3.2858,.5022,0;4.7837,3.1065,0;5.2857,2.2344,0;6.2927,2.2358,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;-1.732,1.0008,0;6.793,1.37,0;-.8704,2.5033,0;6.7978,3.1094,0;4.2858,.5023,0;4.7762,6.5744,0;.8677,-.9979,0;-.4327,-.2506,0;7.296,4.8481,0;6.533,6.1477,0;4.2844,4.84,0;.868,2.0137,0;4.2837,3.1065,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;

Duplicates CHEMBL5194032_t0;CHEMBL5194032_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194032_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194032_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194032_t0.sdf

Formula	C₁₇H₁₀ClN₃O₄S
MW	387.8
InChIKey	KQWWHSGCJCJWQT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.9378
PSA	133.85
MR	100.595
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.3608
PM7_Total_Energy_ev	-4402.23917
PM7_Electronic_Energy_ev	-29585.97101
PM7_Dipole_Debye	6.52644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.786
PM7_COSMO_Area_square_ang	365.93
PM7_COSMO_Volue_cubic_ang	397.66
PM7_Electron_Affinity_ev	1.786
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.493
PM7_Electronigativity_ev	5.493
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	4.069739546803345
OPENEYE_Name	6-chloro-3-[(6-nitro-1~{H}-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
SMILES	c1cc(cc2c1nc([nH]2)SCc3cc4cc(ccc4oc3=O)Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc2c(c1)cc(c(=O)o2)CSc1nc2c([nH]1)cc(cc2)[N](=O)O
InChI	1/C17H10ClN3O4S/c18-11-1-4-15-9(6-11)5-10(16(22)25-15)8-26-17-19-13-3-2-12(21(23)24)7-14(13)20-17/h1-7H,8H2,(H,19,20)/f/h20H
InChI_3D	1S/C17H11ClN3O4S/c18-11-1-4-15-9(6-11)5-10(16(22)25-15)8-26-17-19-13-3-2-12(21(23)24)7-14(13)20-17/h1-7H,8H2,(H,19,20)(H,23,24)
AuxInfo	1/1/N:4,2,1,3,14,5,6,17,7,15,12,10,8,9,11,16,13,26,18,19,20,22,21,23,24,25/E:(23,24)/F:m/E:m/CRV:21.5/rA:36nCCCCCCCCCCCCCCCCCNNN+O-OOOSClHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s6d8;s2d6;s3d7;s4d5;;s7;d14;s15;s15;s8d13;s9s13;s10;s20;d16;d20;s11s16;s13s17;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s19;/rC:.868,-.4979,0;;6.796,4.8466,0;6.2855,5.7132,0;4.7844,4.8411,0;.868,1.5137,0;5.2833,3.9745,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;6.2902,3.9758,0;5.2798,5.7105,0;3.2858,.5022,0;4.7837,3.1065,0;5.2857,2.2344,0;6.2927,2.2358,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;-1.732,1.0008,0;6.793,1.37,0;-.8704,2.5033,0;6.7978,3.1094,0;4.2858,.5023,0;4.7762,6.5744,0;.8677,-.9979,0;-.4327,-.2506,0;7.296,4.8481,0;6.533,6.1477,0;4.2844,4.84,0;.868,2.0137,0;4.2837,3.1065,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;
Duplicates	CHEMBL5194032_t0;CHEMBL5194032_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194032_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194032_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194032_t0.sdf