CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100982 (1039)

Formula C₂₇H₂₅N₅O₄

MW 483.53

InChIKey VHLDQQMWFWBWNM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

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 3.09

logP 4.6387

PSA 96.89

MR 143.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.92309

PM7_Total_Energy_ev -5764.46531

PM7_Electronic_Energy_ev -49394.00021

PM7_Dipole_Debye 3.86721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 491.68

PM7_COSMO_Volue_cubic_ang 559.6

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 3.7306456145330684

OPENEYE_Name methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C27H25N5O4/c1-35-26(33)19-7-12-23-24(17-19)28-18-29-25(23)31-13-15-32(16-14-31)27(34)30-20-8-10-22(11-9-20)36-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,30,34)/f/h30H

InChI_3D 1S/C27H25N5O4/c1-35-26(33)19-7-12-23-24(17-19)28-18-29-25(23)31-13-15-32(16-14-31)27(34)30-20-8-10-22(11-9-20)36-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,30,34)

AuxInfo 1/1/N:27,1,2,3,8,9,5,6,7,10,11,4,23,24,25,26,12,13,15,17,18,19,14,16,20,21,22,28,29,32,30,31,33,34,36,35/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;;;s4;s5d12;s12d14;s6d7;d8s9;s10d11;s14;s15;;;;s23;s24;;d13s16;s13d20;s20s23s24;s22s25s26;s17s22;d21;d22;s18s19;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s32;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;;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;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;2.6038,-.4989,0;-.8675,1.5031,0;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;-2.5995,1.498,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;-.8704,2.5031,0;1.7374,-5.759,0;3.4691,-9.7696,0;-1.732,1.0005,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;-.4326,-.2506,0;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;.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;-2.8483,1.0642,0;-2.3508,1.9317,0;-3.0333,1.7467,0;3.9025,-5.5092,0;

Duplicates CHEMBL100982

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100982.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100982.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100982.sdf

Formula	C₂₇H₂₅N₅O₄
MW	483.53
InChIKey	VHLDQQMWFWBWNM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
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	3.09
logP	4.6387
PSA	96.89
MR	143.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.92309
PM7_Total_Energy_ev	-5764.46531
PM7_Electronic_Energy_ev	-49394.00021
PM7_Dipole_Debye	3.86721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	491.68
PM7_COSMO_Volue_cubic_ang	559.6
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	3.7306456145330684
OPENEYE_Name	methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C27H25N5O4/c1-35-26(33)19-7-12-23-24(17-19)28-18-29-25(23)31-13-15-32(16-14-31)27(34)30-20-8-10-22(11-9-20)36-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,30,34)/f/h30H
InChI_3D	1S/C27H25N5O4/c1-35-26(33)19-7-12-23-24(17-19)28-18-29-25(23)31-13-15-32(16-14-31)27(34)30-20-8-10-22(11-9-20)36-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,30,34)
AuxInfo	1/1/N:27,1,2,3,8,9,5,6,7,10,11,4,23,24,25,26,12,13,15,17,18,19,14,16,20,21,22,28,29,32,30,31,33,34,36,35/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;;;s4;s5d12;s12d14;s6d7;d8s9;s10d11;s14;s15;;;;s23;s24;;d13s16;s13d20;s20s23s24;s22s25s26;s17s22;d21;d22;s18s19;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s32;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;;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;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;2.6038,-.4989,0;-.8675,1.5031,0;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;-2.5995,1.498,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;-.8704,2.5031,0;1.7374,-5.759,0;3.4691,-9.7696,0;-1.732,1.0005,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;-.4326,-.2506,0;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;.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;-2.8483,1.0642,0;-2.3508,1.9317,0;-3.0333,1.7467,0;3.9025,-5.5092,0;
Duplicates	CHEMBL100982
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100982.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100982.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100982.sdf