CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192759_s0_t0 (2535186)

Formula C₂₀H₁₅N₃O₂

MW 329.36

InChIKey UTKAFBKSFWHMLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.5447

PSA 74.05

MR 104.761

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.12234

PM7_Total_Energy_ev -3804.01692

PM7_Electronic_Energy_ev -28671.55462

PM7_Dipole_Debye 5.8417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 342.49

PM7_COSMO_Volue_cubic_ang 383.61

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.2142132719123504

OPENEYE_Name (2~{R})-6-nitro-2,4-diphenyl-1,2-dihydroquinazoline

SMILES c1ccc(cc1)C2=NC(Nc3c2cc(cc3)[N+](=O)[O-])c4ccccc4

Canonical_SMILES O[N](=O)c1ccc2c(c1)C(=N[C@@H](N2)c1ccccc1)c1ccccc1

InChI 1/C20H15N3O2/c24-23(25)16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)22-20(21-18)15-9-5-2-6-10-15/h1-13,20-21H

InChI_3D 1S/C20H16N3O2/c24-23(25)16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)22-20(21-18)15-9-5-2-6-10-15/h1-13,20-21H,(H,24,25)/t20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,18,15,17,19,20,22,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:23.5/rA:40cCCCCCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;s16;d19s20;s17s20;s18;s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s22;/rC:2.6035,-4.2593,0;6.4385,.487,0;1.7361,-3.7617,0;3.4711,-3.7619,0;5.7984,-.2813,0;6.0986,1.4275,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.8084,-.1074,0;5.1086,1.6015,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;2.6037,-2.2489,0;1.7371,0,0;4.4584,.8349,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;3.4748,.0023,0;2.6012,1.5123,0;-.8653,-.5013,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.6035,-4.7593,0;6.931,.4005,0;1.3034,-4.0123,0;3.9037,-4.0125,0;5.9704,-.7508,0;6.4203,1.8103,0;1.3024,-2.5078,0;3.9049,-2.508,0;4.4883,-.4916,0;4.9386,2.0717,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;2.5998,2.0123,0;

Duplicates CHEMBL5192759_s0_t0;CHEMBL5192759_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192759_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192759_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192759_s0_t0.sdf

Formula	C₂₀H₁₅N₃O₂
MW	329.36
InChIKey	UTKAFBKSFWHMLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.5447
PSA	74.05
MR	104.761
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.12234
PM7_Total_Energy_ev	-3804.01692
PM7_Electronic_Energy_ev	-28671.55462
PM7_Dipole_Debye	5.8417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	342.49
PM7_COSMO_Volue_cubic_ang	383.61
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.2142132719123504
OPENEYE_Name	(2~{R})-6-nitro-2,4-diphenyl-1,2-dihydroquinazoline
SMILES	c1ccc(cc1)C2=NC(Nc3c2cc(cc3)[N+](=O)[O-])c4ccccc4
Canonical_SMILES	O[N](=O)c1ccc2c(c1)C(=N[C@@H](N2)c1ccccc1)c1ccccc1
InChI	1/C20H15N3O2/c24-23(25)16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)22-20(21-18)15-9-5-2-6-10-15/h1-13,20-21H
InChI_3D	1S/C20H16N3O2/c24-23(25)16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)22-20(21-18)15-9-5-2-6-10-15/h1-13,20-21H,(H,24,25)/t20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,18,15,17,19,20,22,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:23.5/rA:40cCCCCCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;s16;d19s20;s17s20;s18;s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s22;/rC:2.6035,-4.2593,0;6.4385,.487,0;1.7361,-3.7617,0;3.4711,-3.7619,0;5.7984,-.2813,0;6.0986,1.4275,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.8084,-.1074,0;5.1086,1.6015,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;2.6037,-2.2489,0;1.7371,0,0;4.4584,.8349,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;3.4748,.0023,0;2.6012,1.5123,0;-.8653,-.5013,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.6035,-4.7593,0;6.931,.4005,0;1.3034,-4.0123,0;3.9037,-4.0125,0;5.9704,-.7508,0;6.4203,1.8103,0;1.3024,-2.5078,0;3.9049,-2.508,0;4.4883,-.4916,0;4.9386,2.0717,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;2.5998,2.0123,0;
Duplicates	CHEMBL5192759_s0_t0;CHEMBL5192759_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192759_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192759_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192759_s0_t0.sdf