CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197459_s0 (2540331)

Formula C₂₂H₂₀N₂O₂

MW 344.41

InChIKey INPFJRDWFSPZFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.2391

PSA 42.85

MR 110.504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.46313

PM7_Total_Energy_ev -3933.12449

PM7_Electronic_Energy_ev -31405.91539

PM7_Dipole_Debye 1.84778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 370.19

PM7_COSMO_Volue_cubic_ang 413.01

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.4267222222222222

OPENEYE_Name (2~{R})-2-(3,4-dimethoxyphenyl)-4-phenyl-1,2-dihydroquinazoline

SMILES c1ccc(cc1)C2=NC(Nc3c2cccc3)c4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)[C@@H]1Nc2ccccc2C(=N1)c1ccccc1

InChI 1/C22H20N2O2/c1-25-19-13-12-16(14-20(19)26-2)22-23-18-11-7-6-10-17(18)21(24-22)15-8-4-3-5-9-15/h3-14,22-23H,1-2H3

InChI_3D 1S/C22H20N2O2/c1-25-19-13-12-16(14-20(19)26-2)22-23-18-11-7-6-10-17(18)21(24-22)15-8-4-3-5-9-15/h3-14,22-23H,1-2H3/t22-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,8,10,9,11,12,13,15,14,16,17,18,19,20,24,23,25,26/E:(4,5)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8;s9d12;d10s14;s11;s12d17;s13s14;s15;;;d19s20;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s21;s22;s22;s22;s24;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;;0,1.0056,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;5.0566,2.8274,0;.8679,1.5135,0;5.4028,3.7656,0;3.4271,3.4233,0;2.6037,-2.2489,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;4.7578,4.5366,0;3.7666,4.3694,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0895,5.6441,0;3.4684,6.0755,0;3.4748,.0023,0;2.6012,1.5123,0;5.1039,5.4748,0;3.125,5.1364,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;5.3775,2.4439,0;.8679,2.0135,0;5.8954,3.851,0;2.9348,3.3358,0;3.966,.9214,0;6.1742,5.1513,0;6.0049,6.1369,0;6.5823,5.7287,0;3.938,5.9038,0;2.9988,6.2472,0;3.6401,6.5451,0;2.5998,2.0123,0;

Duplicates CHEMBL5197459_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197459_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197459_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197459_s0.sdf

Formula	C₂₂H₂₀N₂O₂
MW	344.41
InChIKey	INPFJRDWFSPZFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.2391
PSA	42.85
MR	110.504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.46313
PM7_Total_Energy_ev	-3933.12449
PM7_Electronic_Energy_ev	-31405.91539
PM7_Dipole_Debye	1.84778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	370.19
PM7_COSMO_Volue_cubic_ang	413.01
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.4267222222222222
OPENEYE_Name	(2~{R})-2-(3,4-dimethoxyphenyl)-4-phenyl-1,2-dihydroquinazoline
SMILES	c1ccc(cc1)C2=NC(Nc3c2cccc3)c4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@@H]1Nc2ccccc2C(=N1)c1ccccc1
InChI	1/C22H20N2O2/c1-25-19-13-12-16(14-20(19)26-2)22-23-18-11-7-6-10-17(18)21(24-22)15-8-4-3-5-9-15/h3-14,22-23H,1-2H3
InChI_3D	1S/C22H20N2O2/c1-25-19-13-12-16(14-20(19)26-2)22-23-18-11-7-6-10-17(18)21(24-22)15-8-4-3-5-9-15/h3-14,22-23H,1-2H3/t22-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,8,10,9,11,12,13,15,14,16,17,18,19,20,24,23,25,26/E:(4,5)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8;s9d12;d10s14;s11;s12d17;s13s14;s15;;;d19s20;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s21;s22;s22;s22;s24;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;;0,1.0056,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;5.0566,2.8274,0;.8679,1.5135,0;5.4028,3.7656,0;3.4271,3.4233,0;2.6037,-2.2489,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;4.7578,4.5366,0;3.7666,4.3694,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0895,5.6441,0;3.4684,6.0755,0;3.4748,.0023,0;2.6012,1.5123,0;5.1039,5.4748,0;3.125,5.1364,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;5.3775,2.4439,0;.8679,2.0135,0;5.8954,3.851,0;2.9348,3.3358,0;3.966,.9214,0;6.1742,5.1513,0;6.0049,6.1369,0;6.5823,5.7287,0;3.938,5.9038,0;2.9988,6.2472,0;3.6401,6.5451,0;2.5998,2.0123,0;
Duplicates	CHEMBL5197459_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197459_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197459_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197459_s0.sdf