CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103861 (3976)

Formula C₃₁H₂₉N₅O₄

MW 535.6

InChIKey YXIALFBGNGIPRI-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.33

logP 6.0225

PSA 89.05

MR 162.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.20985

PM7_Total_Energy_ev -6308.85849

PM7_Electronic_Energy_ev -58266.95009

PM7_Dipole_Debye 4.69321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 536.75

PM7_COSMO_Volue_cubic_ang 626.83

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.189492168178071

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

SMILES c1ccc2c(c1)cccc2Oc3ccc(cc3)NC(=O)N4CCN(CC4)c5c6cc(c(cc6ncn5)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1cccc2c1cccc2

InChI 1/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37)

AuxInfo 1/1/N:30,31,1,2,3,4,6,5,9,7,8,10,11,26,27,28,29,12,13,14,15,19,20,16,17,18,21,22,23,24,25,32,33,36,34,35,37,39,40,38/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;;;;d4s6;d5s15;d12;d13s17;s7d8;s10d11;d9s16;s12;s13d22;s17;;;;s26;s27;;;d14s18;s14d24;s24s26s27;s25s28s29;s19s25;d25;s20s21;s22s30;s23s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s36;/rC:4.336,-14.0286,0;3.4664,-13.5233,0;6.0797,-11.023,0;5.2024,-13.5282,0;3.4633,-12.5178,0;6.0754,-12.0278,0;4.3368,-7.2567,0;2.6018,-7.2566,0;5.2095,-10.5188,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.2086,-12.5266,0;4.3384,-12.0225,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;4.3351,-11.0196,0;;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;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;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3353,-14.5285,0;3.0334,-13.7734,0;6.5134,-10.7742,0;5.6346,-13.7795,0;3.031,-12.2666,0;6.5077,-12.2791,0;4.7695,-7.0061,0;2.1692,-7.0059,0;5.2107,-10.0189,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;-.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;3.9025,-5.5092,0;

Duplicates CHEMBL103861

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103861.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103861.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103861.sdf

Formula	C₃₁H₂₉N₅O₄
MW	535.6
InChIKey	YXIALFBGNGIPRI-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.33
logP	6.0225
PSA	89.05
MR	162.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.20985
PM7_Total_Energy_ev	-6308.85849
PM7_Electronic_Energy_ev	-58266.95009
PM7_Dipole_Debye	4.69321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	536.75
PM7_COSMO_Volue_cubic_ang	626.83
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.189492168178071
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-[4-(1-naphthyloxy)phenyl]piperazine-1-carboxamide
SMILES	c1ccc2c(c1)cccc2Oc3ccc(cc3)NC(=O)N4CCN(CC4)c5c6cc(c(cc6ncn5)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1cccc2c1cccc2
InChI	1/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37)
AuxInfo	1/1/N:30,31,1,2,3,4,6,5,9,7,8,10,11,26,27,28,29,12,13,14,15,19,20,16,17,18,21,22,23,24,25,32,33,36,34,35,37,39,40,38/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;;;;d4s6;d5s15;d12;d13s17;s7d8;s10d11;d9s16;s12;s13d22;s17;;;;s26;s27;;;d14s18;s14d24;s24s26s27;s25s28s29;s19s25;d25;s20s21;s22s30;s23s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s36;/rC:4.336,-14.0286,0;3.4664,-13.5233,0;6.0797,-11.023,0;5.2024,-13.5282,0;3.4633,-12.5178,0;6.0754,-12.0278,0;4.3368,-7.2567,0;2.6018,-7.2566,0;5.2095,-10.5188,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.2086,-12.5266,0;4.3384,-12.0225,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;4.3351,-11.0196,0;;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;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;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3353,-14.5285,0;3.0334,-13.7734,0;6.5134,-10.7742,0;5.6346,-13.7795,0;3.031,-12.2666,0;6.5077,-12.2791,0;4.7695,-7.0061,0;2.1692,-7.0059,0;5.2107,-10.0189,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;-.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;3.9025,-5.5092,0;
Duplicates	CHEMBL103861
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103861.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103861.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103861.sdf