CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107622_t0 (8140)

Formula C₂₀H₁₃N₃O₄

MW 359.34

InChIKey HCXGFUFRKUKXCU-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 5.2256

PSA 111.88

MR 102.994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.92966

PM7_Total_Energy_ev -4367.70674

PM7_Electronic_Energy_ev -32242.93828

PM7_Dipole_Debye 6.83661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -2.44

PM7_COSMO_Area_square_ang 353.31

PM7_COSMO_Volue_cubic_ang 396.53

PM7_Electron_Affinity_ev 2.44

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 6.539

PM7_Global_Hardness_ev 3.2695

PM7_Global_Softness_ev 0.3058571647040832

PM7_Chemical_Potential_ev -5.7095

PM7_Electronigativity_ev 5.7095

PM7_Back_Donation_Energy_ev -0.817375

PM7_Electrophilicity_ev 4.985225607891115

OPENEYE_Name 4-[(3-nitroacridin-9-yl)amino]benzoic acid

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C20H13N3O4/c24-20(25)12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(26)27)9-10-16(18)19/h1-11H,(H,21,22)(H,24,25)/f/h21,24H

InChI_3D 1S/C20H14N3O4/c24-20(25)12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(26)27)9-10-16(18)19/h1-11H,(H,21,22)(H,24,25)(H,26,27)

AuxInfo 1/1/N:1,2,3,7,5,6,8,9,10,4,11,14,17,19,12,13,15,16,18,20,22,21,23,25,27,24,26/E:(5,6)(7,8)(24,25)(26,27)/F:1,2,3,7,5,6,8,9,10,4,11,14,17,19,12,13,15,16,18,20,22,21,23,27,25,24,26/E:(5,6)(7,8)(26,27)/CRV:23.5/rA:40nCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s15d16;s17s18;s19;s23;d20;d23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;7.5801,4.1502,0;6.0803,-2.5062,0;6.7101,5.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;2.1628,2.5055,0;7.1424,5.8991,0;

Duplicates CHEMBL107622_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t0.sdf

Formula	C₂₀H₁₃N₃O₄
MW	359.34
InChIKey	HCXGFUFRKUKXCU-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	5.2256
PSA	111.88
MR	102.994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.92966
PM7_Total_Energy_ev	-4367.70674
PM7_Electronic_Energy_ev	-32242.93828
PM7_Dipole_Debye	6.83661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-2.44
PM7_COSMO_Area_square_ang	353.31
PM7_COSMO_Volue_cubic_ang	396.53
PM7_Electron_Affinity_ev	2.44
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	6.539
PM7_Global_Hardness_ev	3.2695
PM7_Global_Softness_ev	0.3058571647040832
PM7_Chemical_Potential_ev	-5.7095
PM7_Electronigativity_ev	5.7095
PM7_Back_Donation_Energy_ev	-0.817375
PM7_Electrophilicity_ev	4.985225607891115
OPENEYE_Name	4-[(3-nitroacridin-9-yl)amino]benzoic acid
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C20H13N3O4/c24-20(25)12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(26)27)9-10-16(18)19/h1-11H,(H,21,22)(H,24,25)/f/h21,24H
InChI_3D	1S/C20H14N3O4/c24-20(25)12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(26)27)9-10-16(18)19/h1-11H,(H,21,22)(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,3,7,5,6,8,9,10,4,11,14,17,19,12,13,15,16,18,20,22,21,23,25,27,24,26/E:(5,6)(7,8)(24,25)(26,27)/F:1,2,3,7,5,6,8,9,10,4,11,14,17,19,12,13,15,16,18,20,22,21,23,27,25,24,26/E:(5,6)(7,8)(26,27)/CRV:23.5/rA:40nCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s15d16;s17s18;s19;s23;d20;d23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;7.5801,4.1502,0;6.0803,-2.5062,0;6.7101,5.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;2.1628,2.5055,0;7.1424,5.8991,0;
Duplicates	CHEMBL107622_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t0.sdf