CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194939_t1 (2537598)

Formula C₁₇H₁₂N₄O₃

MW 320.31

InChIKey ZLDUNEJRXNVZTP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.6588

PSA 103.84

MR 89.0257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.9247

PM7_Total_Energy_ev -3877.59391

PM7_Electronic_Energy_ev -26293.60729

PM7_Dipole_Debye 4.93476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 332.04

PM7_COSMO_Volue_cubic_ang 354.7

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.498470079192745

OPENEYE_Name 3-[[(~{E})-1~{H}-benzimidazol-2-ylazo]methyl]-7-hydroxy-chromen-2-one

SMILES c1ccc2c(c1)[nH]c(n2)N=NCc3cc4ccc(cc4oc3=O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2)C/N=N/c1nc2c([nH]1)cccc2

InChI 1/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-8,22H,9H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-8,22H,9H2,(H,19,20)/b21-18+

AuxInfo 1/1/N:1,2,4,5,3,6,14,7,17,8,15,12,9,10,11,16,13,19,18,20,21,24,22,23/E:(1,2)(3,4)(13,14)(19,20)/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;s15;s9s13;s17;s10d13;s13w19;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s18;s24;/rC:;0,-1.0058,0;8.7926,2.1002,0;.868,.5079,0;.868,-1.5037,0;9.7932,2.1058,0;9.8031,.3608,0;8.2915,1.2347,0;1.736,0,0;1.736,-1.0071,0;8.7962,.3634,0;10.2984,1.2362,0;3.2858,-.5036,0;7.29,1.2334,0;6.7857,.3626,0;7.2905,-.5087,0;5.7857,.3626,0;2.6938,.311,0;4.7857,.3625,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.7909,-1.375,0;8.2996,-.5094,0;11.2984,1.2419,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5416,2.5326,0;.868,1.0079,0;.8677,-2.0037,0;10.0414,2.5398,0;10.0545,-.0714,0;7.0401,1.6664,0;5.7858,-.1374,0;5.7857,.8626,0;2.8483,.7865,0;11.5459,1.6764,0;

Duplicates CHEMBL5194939_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t1.sdf

Formula	C₁₇H₁₂N₄O₃
MW	320.31
InChIKey	ZLDUNEJRXNVZTP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.6588
PSA	103.84
MR	89.0257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.9247
PM7_Total_Energy_ev	-3877.59391
PM7_Electronic_Energy_ev	-26293.60729
PM7_Dipole_Debye	4.93476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	332.04
PM7_COSMO_Volue_cubic_ang	354.7
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.498470079192745
OPENEYE_Name	3-[[(~{E})-1~{H}-benzimidazol-2-ylazo]methyl]-7-hydroxy-chromen-2-one
SMILES	c1ccc2c(c1)[nH]c(n2)N=NCc3cc4ccc(cc4oc3=O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2)C/N=N/c1nc2c([nH]1)cccc2
InChI	1/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-8,22H,9H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H12N4O3/c22-12-6-5-10-7-11(16(23)24-15(10)8-12)9-18-21-17-19-13-3-1-2-4-14(13)20-17/h1-8,22H,9H2,(H,19,20)/b21-18+
AuxInfo	1/1/N:1,2,4,5,3,6,14,7,17,8,15,12,9,10,11,16,13,19,18,20,21,24,22,23/E:(1,2)(3,4)(13,14)(19,20)/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;s15;s9s13;s17;s10d13;s13w19;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s18;s24;/rC:;0,-1.0058,0;8.7926,2.1002,0;.868,.5079,0;.868,-1.5037,0;9.7932,2.1058,0;9.8031,.3608,0;8.2915,1.2347,0;1.736,0,0;1.736,-1.0071,0;8.7962,.3634,0;10.2984,1.2362,0;3.2858,-.5036,0;7.29,1.2334,0;6.7857,.3626,0;7.2905,-.5087,0;5.7857,.3626,0;2.6938,.311,0;4.7857,.3625,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.7909,-1.375,0;8.2996,-.5094,0;11.2984,1.2419,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5416,2.5326,0;.868,1.0079,0;.8677,-2.0037,0;10.0414,2.5398,0;10.0545,-.0714,0;7.0401,1.6664,0;5.7858,-.1374,0;5.7857,.8626,0;2.8483,.7865,0;11.5459,1.6764,0;
Duplicates	CHEMBL5194939_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194939_t1.sdf