CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102686 (2817)

Formula C₂₄H₂₉N₅O₃

MW 435.52

InChIKey XFVIMVGACQCBHK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.0295

PSA 79.82

MR 132.778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.50586

PM7_Total_Energy_ev -5155.14382

PM7_Electronic_Energy_ev -44665.53826

PM7_Dipole_Debye 5.1333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 462.1

PM7_COSMO_Volue_cubic_ang 524.35

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.1939639323438964

OPENEYE_Name 4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-propylphenyl)piperazine-1-carboxamide

SMILES c1cc(ccc1CCC)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC

Canonical_SMILES CCCc1ccc(cc1)NC(=O)N1CCN(CC1)c1ncnc2c1cc(OC)c(c2)OC

InChI 1/C24H29N5O3/c1-4-5-17-6-8-18(9-7-17)27-24(30)29-12-10-28(11-13-29)23-19-14-21(31-2)22(32-3)15-20(19)25-16-26-23/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H29N5O3/c1-4-5-17-6-8-18(9-7-17)27-24(30)29-12-10-28(11-13-29)23-19-14-21(31-2)22(32-3)15-20(19)25-16-26-23/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,30)

AuxInfo 1/1/N:20,21,22,24,23,1,2,3,4,16,17,18,19,5,6,7,9,11,8,10,12,13,14,15,25,26,29,27,28,30,31,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;s9;s20s23;d7s10;s7d14;s14s16s17;s15s18s19;s11s15;d15;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;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;3.469,-11.7696,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-9.7696,0;3.469,-10.7696,0;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;.8677,-.9977,0;.8679,2.0135,0;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;3.969,-11.7696,0;2.969,-11.7695,0;3.4689,-12.2696,0;-.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;2.969,-10.7695,0;3.969,-10.7696,0;3.9025,-5.5092,0;

Duplicates CHEMBL102686

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102686.sdf

Formula	C₂₄H₂₉N₅O₃
MW	435.52
InChIKey	XFVIMVGACQCBHK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.0295
PSA	79.82
MR	132.778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.50586
PM7_Total_Energy_ev	-5155.14382
PM7_Electronic_Energy_ev	-44665.53826
PM7_Dipole_Debye	5.1333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	462.1
PM7_COSMO_Volue_cubic_ang	524.35
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.1939639323438964
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-propylphenyl)piperazine-1-carboxamide
SMILES	c1cc(ccc1CCC)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC
Canonical_SMILES	CCCc1ccc(cc1)NC(=O)N1CCN(CC1)c1ncnc2c1cc(OC)c(c2)OC
InChI	1/C24H29N5O3/c1-4-5-17-6-8-18(9-7-17)27-24(30)29-12-10-28(11-13-29)23-19-14-21(31-2)22(32-3)15-20(19)25-16-26-23/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H29N5O3/c1-4-5-17-6-8-18(9-7-17)27-24(30)29-12-10-28(11-13-29)23-19-14-21(31-2)22(32-3)15-20(19)25-16-26-23/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,30)
AuxInfo	1/1/N:20,21,22,24,23,1,2,3,4,16,17,18,19,5,6,7,9,11,8,10,12,13,14,15,25,26,29,27,28,30,31,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;s9;s20s23;d7s10;s7d14;s14s16s17;s15s18s19;s11s15;d15;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;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;3.469,-11.7696,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-9.7696,0;3.469,-10.7696,0;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;.8677,-.9977,0;.8679,2.0135,0;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;3.969,-11.7696,0;2.969,-11.7695,0;3.4689,-12.2696,0;-.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;2.969,-10.7695,0;3.969,-10.7696,0;3.9025,-5.5092,0;
Duplicates	CHEMBL102686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102686.sdf