CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102330 (2486)

Formula C₂₇H₂₈N₆O₃

MW 484.56

InChIKey DNJDMYKOPAOKQC-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.0628

PSA 92.71

MR 145.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.32938

PM7_Total_Energy_ev -5695.63311

PM7_Electronic_Energy_ev -50594.39355

PM7_Dipole_Debye 3.71134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 497.18

PM7_COSMO_Volue_cubic_ang 572.28

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.2722067389875082

OPENEYE_Name 4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-[4-(4-pyridylmethyl)phenyl]piperazine-1-carboxamide

SMILES c1cc(ccc1Cc2ccncc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI 1/C27H28N6O3/c1-35-24-16-22-23(17-25(24)36-2)29-18-30-26(22)32-11-13-33(14-12-32)27(34)31-21-5-3-19(4-6-21)15-20-7-9-28-10-8-20/h3-10,16-18H,11-15H2,1-2H3,(H,31,34)/f/h31H

InChI_3D 1S/C27H28N6O3/c1-35-24-16-22-23(17-25(24)36-2)29-18-30-26(22)32-11-13-33(14-12-32)27(34)31-21-5-3-19(4-6-21)15-20-7-9-28-10-8-20/h3-10,16-18H,11-15H2,1-2H3,(H,31,34)

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,9,10,21,22,23,24,27,7,8,11,13,14,16,12,15,17,18,19,20,28,29,30,33,31,32,34,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;;d7;s1d2;s5d6;d8s12;s3d4;s7;s8d17;s12;;;;s21;s22;;;s13s14;s9d10;d11s15;s11d19;s19s21s22;s20s23s24;s16s20;d20;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;4.3365,-11.2671,0;2.6015,-11.267,0;.8679,-.4977,0;.8679,1.5135,0;4.3364,-12.2723,0;2.6014,-12.2722,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;3.469,-10.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-9.7696,0;3.4689,-12.78,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;4.7692,-11.0165,0;2.1689,-11.0163,0;.8677,-.9977,0;.8679,2.0135,0;4.7702,-12.5211,0;2.1677,-12.5209,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9691,-9.7696,0;2.9691,-9.7695,0;3.9025,-5.5092,0;

Duplicates CHEMBL102330

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102330.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102330.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102330.sdf

Formula	C₂₇H₂₈N₆O₃
MW	484.56
InChIKey	DNJDMYKOPAOKQC-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.0628
PSA	92.71
MR	145.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.32938
PM7_Total_Energy_ev	-5695.63311
PM7_Electronic_Energy_ev	-50594.39355
PM7_Dipole_Debye	3.71134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	497.18
PM7_COSMO_Volue_cubic_ang	572.28
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.2722067389875082
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-[4-(4-pyridylmethyl)phenyl]piperazine-1-carboxamide
SMILES	c1cc(ccc1Cc2ccncc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Cc1ccncc1
InChI	1/C27H28N6O3/c1-35-24-16-22-23(17-25(24)36-2)29-18-30-26(22)32-11-13-33(14-12-32)27(34)31-21-5-3-19(4-6-21)15-20-7-9-28-10-8-20/h3-10,16-18H,11-15H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C27H28N6O3/c1-35-24-16-22-23(17-25(24)36-2)29-18-30-26(22)32-11-13-33(14-12-32)27(34)31-21-5-3-19(4-6-21)15-20-7-9-28-10-8-20/h3-10,16-18H,11-15H2,1-2H3,(H,31,34)
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,9,10,21,22,23,24,27,7,8,11,13,14,16,12,15,17,18,19,20,28,29,30,33,31,32,34,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;;d7;s1d2;s5d6;d8s12;s3d4;s7;s8d17;s12;;;;s21;s22;;;s13s14;s9d10;d11s15;s11d19;s19s21s22;s20s23s24;s16s20;d20;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;4.3365,-11.2671,0;2.6015,-11.267,0;.8679,-.4977,0;.8679,1.5135,0;4.3364,-12.2723,0;2.6014,-12.2722,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;3.469,-10.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-9.7696,0;3.4689,-12.78,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;4.7692,-11.0165,0;2.1689,-11.0163,0;.8677,-.9977,0;.8679,2.0135,0;4.7702,-12.5211,0;2.1677,-12.5209,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9691,-9.7696,0;2.9691,-9.7695,0;3.9025,-5.5092,0;
Duplicates	CHEMBL102330
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102330.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102330.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102330.sdf