CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29501 (8685)

Formula C₁₅H₁₀N₂O₃

MW 266.26

InChIKey VRKHKGIAJQUVOY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.6838

PSA 80.15

MR 74.1978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.25301

PM7_Total_Energy_ev -3234.28804

PM7_Electronic_Energy_ev -21049.0709

PM7_Dipole_Debye 3.43782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -2.498

PM7_COSMO_Area_square_ang 269.95

PM7_COSMO_Volue_cubic_ang 294.84

PM7_Electron_Affinity_ev 2.498

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 6.923

PM7_Global_Hardness_ev 3.4615

PM7_Global_Softness_ev 0.2888920988010978

PM7_Chemical_Potential_ev -5.9595

PM7_Electronigativity_ev 5.9595

PM7_Back_Donation_Energy_ev -0.865375

PM7_Electrophilicity_ev 5.130093926043623

OPENEYE_Name 6-acetylphenazine-1-carboxylic acid

SMILES c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)C

Canonical_SMILES CC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)O

InChI 1/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)

AuxInfo 1/1/N:15,1,2,3,4,5,6,13,7,8,9,10,11,12,14,16,17,18,19,20/E:(19,20)/F:15,1,2,3,4,5,6,13,7,8,9,10,11,12,14,16,17,18,20,19/rA:30nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;s8;s13;d10s11;s9d12;d13;d14;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s20;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8676,-1.4978,0;4.3398,2.5149,0;1.7334,-1.9981,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;5.2049,3.0164,0;3.4729,3.0134,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;3.472,3.5134,0;

Duplicates ChEBI29501

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29501.sdf

Formula	C₁₅H₁₀N₂O₃
MW	266.26
InChIKey	VRKHKGIAJQUVOY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.6838
PSA	80.15
MR	74.1978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.25301
PM7_Total_Energy_ev	-3234.28804
PM7_Electronic_Energy_ev	-21049.0709
PM7_Dipole_Debye	3.43782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-2.498
PM7_COSMO_Area_square_ang	269.95
PM7_COSMO_Volue_cubic_ang	294.84
PM7_Electron_Affinity_ev	2.498
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	6.923
PM7_Global_Hardness_ev	3.4615
PM7_Global_Softness_ev	0.2888920988010978
PM7_Chemical_Potential_ev	-5.9595
PM7_Electronigativity_ev	5.9595
PM7_Back_Donation_Energy_ev	-0.865375
PM7_Electrophilicity_ev	5.130093926043623
OPENEYE_Name	6-acetylphenazine-1-carboxylic acid
SMILES	c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)C
Canonical_SMILES	CC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)O
InChI	1/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,2,3,4,5,6,13,7,8,9,10,11,12,14,16,17,18,19,20/E:(19,20)/F:15,1,2,3,4,5,6,13,7,8,9,10,11,12,14,16,17,18,20,19/rA:30nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;s8;s13;d10s11;s9d12;d13;d14;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s20;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8676,-1.4978,0;4.3398,2.5149,0;1.7334,-1.9981,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;5.2049,3.0164,0;3.4729,3.0134,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;3.472,3.5134,0;
Duplicates	ChEBI29501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29501.sdf