CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110930_t0 (11836)

Formula C₁₉H₁₄N₄O₂

MW 330.35

InChIKey BQOOSMBSKZXABR-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 103.17958

PM7_Total_Energy_ev -3853.94659

PM7_Electronic_Energy_ev -28522.7195

PM7_Dipole_Debye 6.5271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.856

PM7_COSMO_Area_square_ang 335.74

PM7_COSMO_Volue_cubic_ang 375.4

PM7_Electron_Affinity_ev 1.856

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 6.609

PM7_Global_Hardness_ev 3.3045

PM7_Global_Softness_ev 0.30261764260856405

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -0.826125

PM7_Electrophilicity_ev 4.029468943864427

OPENEYE_Name ~{N}9-(4-nitrophenyl)acridine-3,9-diamine

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

Canonical_SMILES Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)[N](=O)O)cccc1

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

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

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,11,17,16,19,12,13,14,15,18,21,22,20,23,24,25/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;s14d15;s17;s16s18;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;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.7128,4.6479,0;6.7101,5.6479,0;7.5801,4.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;

Duplicates CHEMBL110930_t0;CHEMBL110930_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110930_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110930_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110930_t0.sdf

Formula	C₁₉H₁₄N₄O₂
MW	330.35
InChIKey	BQOOSMBSKZXABR-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	103.17958
PM7_Total_Energy_ev	-3853.94659
PM7_Electronic_Energy_ev	-28522.7195
PM7_Dipole_Debye	6.5271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.856
PM7_COSMO_Area_square_ang	335.74
PM7_COSMO_Volue_cubic_ang	375.4
PM7_Electron_Affinity_ev	1.856
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	6.609
PM7_Global_Hardness_ev	3.3045
PM7_Global_Softness_ev	0.30261764260856405
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-0.826125
PM7_Electrophilicity_ev	4.029468943864427
OPENEYE_Name	~{N}9-(4-nitrophenyl)acridine-3,9-diamine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)[N](=O)O)cccc1
InChI	1/C19H14N4O2/c20-12-5-10-16-18(11-12)22-17-4-2-1-3-15(17)19(16)21-13-6-8-14(9-7-13)23(24)25/h1-11H,20H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H15N4O2/c20-12-5-10-16-18(11-12)22-17-4-2-1-3-15(17)19(16)21-13-6-8-14(9-7-13)23(24)25/h1-11H,20H2,(H,21,22)(H,24,25)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,11,17,16,19,12,13,14,15,18,21,22,20,23,24,25/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:23.5/rA:39nCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;s14d15;s17;s16s18;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;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.7128,4.6479,0;6.7101,5.6479,0;7.5801,4.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;
Duplicates	CHEMBL110930_t0;CHEMBL110930_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110930_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110930_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110930_t0.sdf