CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195700_s0 (2538432)

Formula C₂₀H₁₆N₂

MW 284.36

InChIKey YEFHHSKKIGJEIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 4.2219

PSA 24.39

MR 97.5197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.51058

PM7_Total_Energy_ev -3043.51204

PM7_Electronic_Energy_ev -22902.23934

PM7_Dipole_Debye 1.81689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 315.26

PM7_COSMO_Volue_cubic_ang 350.7

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 2.4321608040201004

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

SMILES c1ccc(cc1)C2=NC(Nc3c2cccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)[C@@H]1Nc2ccccc2C(=N1)c1ccccc1

InChI 1/C20H16N2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(22-19)16-11-5-2-6-12-16/h1-14,20-21H

InChI_3D 1S/C20H16N2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(22-19)16-11-5-2-6-12-16/h1-14,20-21H/t20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,10,12,13,11,14,15,17,16,18,19,20,22,21/E:(3,4)(5,6)(9,10)(11,12)/rA:38cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s2;d5;s3;d4;s5;s6;d7;s8;d9s10;d11;d12s13;d14s16;s15s16;s17;d19s20;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;0,1.0056,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;4.8084,-.1074,0;5.1086,1.6015,0;.8679,1.5135,0;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;2.6035,-4.7593,0;6.931,.4005,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4326,-.2506,0;5.9704,-.7508,0;6.4203,1.8103,0;-.4337,1.2543,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;4.4884,-.4916,0;4.9386,2.0717,0;.8679,2.0135,0;3.6445,1.4777,0;2.5998,2.0123,0;

Duplicates CHEMBL5195700_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195700_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195700_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195700_s0.sdf

Formula	C₂₀H₁₆N₂
MW	284.36
InChIKey	YEFHHSKKIGJEIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	4.2219
PSA	24.39
MR	97.5197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.51058
PM7_Total_Energy_ev	-3043.51204
PM7_Electronic_Energy_ev	-22902.23934
PM7_Dipole_Debye	1.81689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	315.26
PM7_COSMO_Volue_cubic_ang	350.7
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	2.4321608040201004
OPENEYE_Name	(2~{R})-2,4-diphenyl-1,2-dihydroquinazoline
SMILES	c1ccc(cc1)C2=NC(Nc3c2cccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)[C@@H]1Nc2ccccc2C(=N1)c1ccccc1
InChI	1/C20H16N2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(22-19)16-11-5-2-6-12-16/h1-14,20-21H
InChI_3D	1S/C20H16N2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(22-19)16-11-5-2-6-12-16/h1-14,20-21H/t20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,10,12,13,11,14,15,17,16,18,19,20,22,21/E:(3,4)(5,6)(9,10)(11,12)/rA:38cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s2;d5;s3;d4;s5;s6;d7;s8;d9s10;d11;d12s13;d14s16;s15s16;s17;d19s20;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;0,1.0056,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;4.8084,-.1074,0;5.1086,1.6015,0;.8679,1.5135,0;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;2.6035,-4.7593,0;6.931,.4005,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4326,-.2506,0;5.9704,-.7508,0;6.4203,1.8103,0;-.4337,1.2543,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;4.4884,-.4916,0;4.9386,2.0717,0;.8679,2.0135,0;3.6445,1.4777,0;2.5998,2.0123,0;
Duplicates	CHEMBL5195700_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195700_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195700_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195700_s0.sdf