CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105936_t0 (6198)

Formula C₁₉H₁₄N₄O₂

MW 330.35

InChIKey FORADGXBIDBUJT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 5.6908

PSA 100.6

MR 100.439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.90585

PM7_Total_Energy_ev -3853.64885

PM7_Electronic_Energy_ev -28696.07102

PM7_Dipole_Debye 9.18302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev -2.113

PM7_COSMO_Area_square_ang 335.38

PM7_COSMO_Volue_cubic_ang 374.26

PM7_Electron_Affinity_ev 2.113

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 5.903

PM7_Global_Hardness_ev 2.9515

PM7_Global_Softness_ev 0.338810774182619

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -0.737875

PM7_Electrophilicity_ev 4.345105920718279

OPENEYE_Name ~{N}4-(3-nitroacridin-9-yl)benzene-1,4-diamine

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

Canonical_SMILES Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C19H14N4O2/c20-12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(24)25)9-10-16(18)19/h1-11H,20H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H15N4O2/c20-12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(24)25)9-10-16(18)19/h1-11H,20H2,(H,21,22)(H,24,25)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,18,21,22,20,23,24,25/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;s14d15;s16;s17s18;s19;s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL105936_t0;CHEMBL105936_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105936_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105936_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105936_t0.sdf

Formula	C₁₉H₁₄N₄O₂
MW	330.35
InChIKey	FORADGXBIDBUJT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	5.6908
PSA	100.6
MR	100.439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.90585
PM7_Total_Energy_ev	-3853.64885
PM7_Electronic_Energy_ev	-28696.07102
PM7_Dipole_Debye	9.18302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	-2.113
PM7_COSMO_Area_square_ang	335.38
PM7_COSMO_Volue_cubic_ang	374.26
PM7_Electron_Affinity_ev	2.113
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	5.903
PM7_Global_Hardness_ev	2.9515
PM7_Global_Softness_ev	0.338810774182619
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-0.737875
PM7_Electrophilicity_ev	4.345105920718279
OPENEYE_Name	~{N}4-(3-nitroacridin-9-yl)benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N
Canonical_SMILES	Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C19H14N4O2/c20-12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(24)25)9-10-16(18)19/h1-11H,20H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H15N4O2/c20-12-5-7-13(8-6-12)21-19-15-3-1-2-4-17(15)22-18-11-14(23(24)25)9-10-16(18)19/h1-11H,20H2,(H,21,22)(H,24,25)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,18,21,22,20,23,24,25/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;s14d15;s16;s17s18;s19;s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL105936_t0;CHEMBL105936_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105936_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105936_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105936_t0.sdf