CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100734 (779)

Formula C₂₈H₂₉N₅O₅

MW 515.57

InChIKey MTLNPRKKDUJXSR-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.36

logP 4.8779

PSA 98.28

MR 151.206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.86459

PM7_Total_Energy_ev -6235.27255

PM7_Electronic_Energy_ev -56673.25338

PM7_Dipole_Debye 3.84454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 517.61

PM7_COSMO_Volue_cubic_ang 600.35

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.321805343771273

OPENEYE_Name ~{N}-(4-phenoxyphenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(c(c5ncn4)OC)OC)OC

Canonical_SMILES COc1cc2c(ncnc2c(c1OC)OC)N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C28H29N5O5/c1-35-23-17-22-24(26(37-3)25(23)36-2)29-18-30-27(22)32-13-15-33(16-14-32)28(34)31-19-9-11-21(12-10-19)38-20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3,(H,31,34)/f/h31H

InChI_3D 1S/C28H29N5O5/c1-35-23-17-22-24(26(37-3)25(23)36-2)29-18-30-27(22)32-13-15-33(16-14-32)28(34)31-19-9-11-21(12-10-19)38-20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3,(H,31,34)

AuxInfo 1/1/N:26,28,27,1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,14,15,16,12,17,13,19,18,20,21,29,30,33,31,32,34,36,38,37,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s12;s4d5;d6s7;s8d9;s10;d13;d17s18;s12;;;;s22;s23;;;;d11s13;s11d20;s20s22s23;s21s24s25;s14s21;d21;s15s16;s17s26;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;.8679,1.5135,0;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;1.7339,3.0135,0;-1.732,1.0005,0;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,-9.7696,0;-.8653,-.5013,0;.8679,2.5135,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8677,-.9977,0;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;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.9025,-5.5092,0;

Duplicates CHEMBL100734

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100734.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100734.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100734.sdf

Formula	C₂₈H₂₉N₅O₅
MW	515.57
InChIKey	MTLNPRKKDUJXSR-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.36
logP	4.8779
PSA	98.28
MR	151.206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.86459
PM7_Total_Energy_ev	-6235.27255
PM7_Electronic_Energy_ev	-56673.25338
PM7_Dipole_Debye	3.84454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	517.61
PM7_COSMO_Volue_cubic_ang	600.35
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.321805343771273
OPENEYE_Name	~{N}-(4-phenoxyphenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(c(c5ncn4)OC)OC)OC
Canonical_SMILES	COc1cc2c(ncnc2c(c1OC)OC)N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C28H29N5O5/c1-35-23-17-22-24(26(37-3)25(23)36-2)29-18-30-27(22)32-13-15-33(16-14-32)28(34)31-19-9-11-21(12-10-19)38-20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3,(H,31,34)/f/h31H
InChI_3D	1S/C28H29N5O5/c1-35-23-17-22-24(26(37-3)25(23)36-2)29-18-30-27(22)32-13-15-33(16-14-32)28(34)31-19-9-11-21(12-10-19)38-20-7-5-4-6-8-20/h4-12,17-18H,13-16H2,1-3H3,(H,31,34)
AuxInfo	1/1/N:26,28,27,1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,14,15,16,12,17,13,19,18,20,21,29,30,33,31,32,34,36,38,37,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s12;s4d5;d6s7;s8d9;s10;d13;d17s18;s12;;;;s22;s23;;;;d11s13;s11d20;s20s22s23;s21s24s25;s14s21;d21;s15s16;s17s26;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;.8679,1.5135,0;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;1.7339,3.0135,0;-1.732,1.0005,0;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,-9.7696,0;-.8653,-.5013,0;.8679,2.5135,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8677,-.9977,0;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;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.9025,-5.5092,0;
Duplicates	CHEMBL100734
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100734.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100734.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100734.sdf