CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101113 (1184)

Formula C₂₈H₂₉N₅O₃

MW 483.57

InChIKey QXVHPYHFIHRJBM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

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 4.13

logP 5.6393

PSA 79.82

MR 147.836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.43464

PM7_Total_Energy_ev -5646.24027

PM7_Electronic_Energy_ev -50021.29215

PM7_Dipole_Debye 5.18678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 505.14

PM7_COSMO_Volue_cubic_ang 577.24

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.1688913276231263

OPENEYE_Name 4-(7-isopropoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide

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

Canonical_SMILES CC(Oc1ccc2c(c1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1)C

InChI 1/C28H29N5O3/c1-20(2)35-24-12-13-25-26(18-24)29-19-30-27(25)32-14-16-33(17-15-32)28(34)31-21-8-10-23(11-9-21)36-22-6-4-3-5-7-22/h3-13,18-20H,14-17H2,1-2H3,(H,31,34)/f/h31H

InChI_3D 1S/C28H29N5O3/c1-20(2)35-24-12-13-25-26(18-24)29-19-30-27(25)32-14-16-33(17-15-32)28(34)31-21-8-10-23(11-9-21)36-22-6-4-3-5-7-22/h3-13,18-20H,14-17H2,1-2H3,(H,31,34)

AuxInfo 1/1/N:26,27,1,2,3,7,8,5,6,10,11,9,4,22,23,24,25,12,13,28,16,17,18,19,14,15,20,21,29,30,33,31,32,34,36,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s4;s12d14;s5d6;d7s8;s10d11;s9d12;s14;;;;s22;s23;;;s26s27;d13s15;s13d20;s20s22s23;s21s24s25;s16s21;d21;s17s18;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s33;/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;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;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;-1.524,3.8761,0;-2.521,2.8732,0;-1.521,2.8761,0;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;-1.5181,1.8761,0;-.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;.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;-1.024,3.8776,0;-2.024,3.8747,0;-1.5254,4.3761,0;-2.5225,3.3732,0;-2.5196,2.3732,0;-3.021,2.8717,0;-1.021,2.8776,0;3.9025,-5.5092,0;

Duplicates CHEMBL101113

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101113.sdf

Formula	C₂₈H₂₉N₅O₃
MW	483.57
InChIKey	QXVHPYHFIHRJBM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
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	4.13
logP	5.6393
PSA	79.82
MR	147.836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.43464
PM7_Total_Energy_ev	-5646.24027
PM7_Electronic_Energy_ev	-50021.29215
PM7_Dipole_Debye	5.18678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	505.14
PM7_COSMO_Volue_cubic_ang	577.24
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.1688913276231263
OPENEYE_Name	4-(7-isopropoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)OC(C)C
Canonical_SMILES	CC(Oc1ccc2c(c1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1)C
InChI	1/C28H29N5O3/c1-20(2)35-24-12-13-25-26(18-24)29-19-30-27(25)32-14-16-33(17-15-32)28(34)31-21-8-10-23(11-9-21)36-22-6-4-3-5-7-22/h3-13,18-20H,14-17H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C28H29N5O3/c1-20(2)35-24-12-13-25-26(18-24)29-19-30-27(25)32-14-16-33(17-15-32)28(34)31-21-8-10-23(11-9-21)36-22-6-4-3-5-7-22/h3-13,18-20H,14-17H2,1-2H3,(H,31,34)
AuxInfo	1/1/N:26,27,1,2,3,7,8,5,6,10,11,9,4,22,23,24,25,12,13,28,16,17,18,19,14,15,20,21,29,30,33,31,32,34,36,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s4;s12d14;s5d6;d7s8;s10d11;s9d12;s14;;;;s22;s23;;;s26s27;d13s15;s13d20;s20s22s23;s21s24s25;s16s21;d21;s17s18;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s33;/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;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;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;-1.524,3.8761,0;-2.521,2.8732,0;-1.521,2.8761,0;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;-1.5181,1.8761,0;-.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;.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;-1.024,3.8776,0;-2.024,3.8747,0;-1.5254,4.3761,0;-2.5225,3.3732,0;-2.5196,2.3732,0;-3.021,2.8717,0;-1.021,2.8776,0;3.9025,-5.5092,0;
Duplicates	CHEMBL101113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101113.sdf