CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188869 (103150)

Formula C₂₃H₁₈N₄O

MW 366.42

InChIKey YIBHNWMURVCPKH-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.3109

PSA 66.91

MR 113.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.3125

PM7_Total_Energy_ev -4106.44282

PM7_Electronic_Energy_ev -31516.82502

PM7_Dipole_Debye 5.99539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 399.44

PM7_COSMO_Volue_cubic_ang 435.77

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 3.436484852774632

OPENEYE_Name ~{N}-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide

SMILES c1ccc(cc1)c2ccc(cc2)Nc3c4cc(ccc4ncn3)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccc(cc1)c1ccccc1

InChI 1/C23H18N4O/c1-2-22(28)26-19-12-13-21-20(14-19)23(25-15-24-21)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-15H,1H2,(H,26,28)(H,24,25,27)/f/h26-27H

InChI_3D 1S/C23H18N4O/c1-2-22(28)26-19-12-13-21-20(14-19)23(25-15-24-21)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-15H,1H2,(H,26,28)(H,24,25,27)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,9,10,11,8,12,13,15,16,18,19,14,17,23,20,24,25,27,26,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;;s12;d4s5;s6d7s15;s8d14;s9d10;s11d12;s14;;d21;s22;d13s17;s13d20;s18s20;s19s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s26;s27;/rC:7.8177,-4.5097,0;7.8206,-3.5097,0;6.953,-5.0122,0;6.9501,-3.007,0;6.0825,-4.5095,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;6.0767,-3.5044,0;5.2107,-3.0043,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;8.2507,-4.7597,0;8.254,-3.2603,0;6.9537,-5.5122,0;6.9517,-2.507,0;5.6502,-4.7607,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-3.4648,.4949,0;-3.8967,-.2557,0;-2.5966,-1.0038,0;2.1707,-1.7489,0;-.8646,-1.0013,0;

Duplicates ChEBI188869

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188869.sdf

Formula	C₂₃H₁₈N₄O
MW	366.42
InChIKey	YIBHNWMURVCPKH-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.3109
PSA	66.91
MR	113.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.3125
PM7_Total_Energy_ev	-4106.44282
PM7_Electronic_Energy_ev	-31516.82502
PM7_Dipole_Debye	5.99539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	399.44
PM7_COSMO_Volue_cubic_ang	435.77
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	3.436484852774632
OPENEYE_Name	~{N}-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide
SMILES	c1ccc(cc1)c2ccc(cc2)Nc3c4cc(ccc4ncn3)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccc(cc1)c1ccccc1
InChI	1/C23H18N4O/c1-2-22(28)26-19-12-13-21-20(14-19)23(25-15-24-21)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-15H,1H2,(H,26,28)(H,24,25,27)/f/h26-27H
InChI_3D	1S/C23H18N4O/c1-2-22(28)26-19-12-13-21-20(14-19)23(25-15-24-21)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-15H,1H2,(H,26,28)(H,24,25,27)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,9,10,11,8,12,13,15,16,18,19,14,17,23,20,24,25,27,26,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;;s12;d4s5;s6d7s15;s8d14;s9d10;s11d12;s14;;d21;s22;d13s17;s13d20;s18s20;s19s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s26;s27;/rC:7.8177,-4.5097,0;7.8206,-3.5097,0;6.953,-5.0122,0;6.9501,-3.007,0;6.0825,-4.5095,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;6.0767,-3.5044,0;5.2107,-3.0043,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;8.2507,-4.7597,0;8.254,-3.2603,0;6.9537,-5.5122,0;6.9517,-2.507,0;5.6502,-4.7607,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-3.4648,.4949,0;-3.8967,-.2557,0;-2.5966,-1.0038,0;2.1707,-1.7489,0;-.8646,-1.0013,0;
Duplicates	ChEBI188869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188869.sdf