CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103179 (3286)

Formula C₂₇H₂₇N₅O₄

MW 485.54

InChIKey PMSREEHLWBSKTF-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

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 0

XLogP3 0

XLogP 3.28

logP 4.8693

PSA 89.05

MR 144.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.03542

PM7_Total_Energy_ev -5790.61126

PM7_Electronic_Energy_ev -50839.18767

PM7_Dipole_Debye 5.54843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 494.24

PM7_COSMO_Volue_cubic_ang 565.54

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 3.2320863452461226

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

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(c(c5ncn4)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C27H27N5O4/c1-34-23-13-12-22-24(25(23)35-2)28-18-29-26(22)31-14-16-32(17-15-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-13,18H,14-17H2,1-2H3,(H,30,33)/f/h30H

InChI_3D 1S/C27H27N5O4/c1-34-23-13-12-22-24(25(23)35-2)28-18-29-26(22)31-14-16-32(17-15-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-13,18H,14-17H2,1-2H3,(H,30,33)

AuxInfo 1/1/N:26,27,1,2,3,7,8,5,6,10,11,4,9,22,23,24,25,12,15,16,17,13,18,14,19,20,21,28,29,32,30,31,33,35,36,34/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s4;d13;s5d6;d7s8;s10d11;s9;s14d18;s13;;;;s22;s23;;;d12s14;s12d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;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;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;0,1.0056,0;.8679,1.5135,0;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;-1.732,1.0005,0;1.7339,3.0135,0;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;-.8675,1.5031,0;.8679,2.5135,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;-.4326,-.2506,0;4.7705,-8.5107,0;2.168,-8.5105,0;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;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;3.9025,-5.5092,0;

Duplicates CHEMBL103179

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103179.sdf

Formula	C₂₇H₂₇N₅O₄
MW	485.54
InChIKey	PMSREEHLWBSKTF-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
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	0
XLogP3	0
XLogP	3.28
logP	4.8693
PSA	89.05
MR	144.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.03542
PM7_Total_Energy_ev	-5790.61126
PM7_Electronic_Energy_ev	-50839.18767
PM7_Dipole_Debye	5.54843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	494.24
PM7_COSMO_Volue_cubic_ang	565.54
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	3.2320863452461226
OPENEYE_Name	4-(7,8-dimethoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(c(c5ncn4)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C27H27N5O4/c1-34-23-13-12-22-24(25(23)35-2)28-18-29-26(22)31-14-16-32(17-15-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-13,18H,14-17H2,1-2H3,(H,30,33)/f/h30H
InChI_3D	1S/C27H27N5O4/c1-34-23-13-12-22-24(25(23)35-2)28-18-29-26(22)31-14-16-32(17-15-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-13,18H,14-17H2,1-2H3,(H,30,33)
AuxInfo	1/1/N:26,27,1,2,3,7,8,5,6,10,11,4,9,22,23,24,25,12,15,16,17,13,18,14,19,20,21,28,29,32,30,31,33,35,36,34/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s4;d13;s5d6;d7s8;s10d11;s9;s14d18;s13;;;;s22;s23;;;d12s14;s12d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;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;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;0,1.0056,0;.8679,1.5135,0;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;-1.732,1.0005,0;1.7339,3.0135,0;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;-.8675,1.5031,0;.8679,2.5135,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;-.4326,-.2506,0;4.7705,-8.5107,0;2.168,-8.5105,0;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;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;3.9025,-5.5092,0;
Duplicates	CHEMBL103179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103179.sdf