CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107622_t1 (8141)

Formula C₂₀H₁₂N₃O₄

MW 358.33

InChIKey HCXGFUFRKUKXCU-KLRUPZHZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 5.3342

PSA 108.04

MR 104.574

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.95876

PM7_Total_Energy_ev -4355.89642

PM7_Electronic_Energy_ev -31860.09804

PM7_Dipole_Debye 24.27225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.219

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 351.12

PM7_COSMO_Volue_cubic_ang 394.69

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 5.219

PM7_Energy_Gap_ev 4.876

PM7_Global_Hardness_ev 2.438

PM7_Global_Softness_ev 0.41017227235438886

PM7_Chemical_Potential_ev -2.781

PM7_Electronigativity_ev 2.781

PM7_Back_Donation_Energy_ev -0.6095

PM7_Electrophilicity_ev 1.5861281788351107

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

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)/p-1/fC20H12N3O4/h21H/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOOOO-HHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s15d16;s17s18;s19;d23;d20;d23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;/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;

Duplicates CHEMBL107622_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t1.sdf

Formula	C₂₀H₁₂N₃O₄
MW	358.33
InChIKey	HCXGFUFRKUKXCU-KLRUPZHZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	5.3342
PSA	108.04
MR	104.574
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.95876
PM7_Total_Energy_ev	-4355.89642
PM7_Electronic_Energy_ev	-31860.09804
PM7_Dipole_Debye	24.27225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.219
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	351.12
PM7_COSMO_Volue_cubic_ang	394.69
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	5.219
PM7_Energy_Gap_ev	4.876
PM7_Global_Hardness_ev	2.438
PM7_Global_Softness_ev	0.41017227235438886
PM7_Chemical_Potential_ev	-2.781
PM7_Electronigativity_ev	2.781
PM7_Back_Donation_Energy_ev	-0.6095
PM7_Electrophilicity_ev	1.5861281788351107
OPENEYE_Name	4-[(3-nitroacridin-9-yl)amino]benzoate
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)/p-1/fC20H12N3O4/h21H/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOOOO-HHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s15d16;s17s18;s19;d23;d20;d23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;/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;
Duplicates	CHEMBL107622_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107622_t1.sdf