CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101224 (1304)

Formula C₂₆H₂₃N₅O₄

MW 469.5

InChIKey PTOGCMYUHSNVPZ-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.5503

PSA 107.89

MR 138.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.24547

PM7_Total_Energy_ev -5614.91594

PM7_Electronic_Energy_ev -47217.10488

PM7_Dipole_Debye 3.44791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 471.12

PM7_COSMO_Volue_cubic_ang 539.11

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 3.886348187311178

OPENEYE_Name 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylic acid

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

Canonical_SMILES O=C(N1CCN(CC1)c1ncnc2c1ccc(c2)C(=O)O)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C26H23N5O4/c32-25(33)18-6-11-22-23(16-18)27-17-28-24(22)30-12-14-31(15-13-30)26(34)29-19-7-9-21(10-8-19)35-20-4-2-1-3-5-20/h1-11,16-17H,12-15H2,(H,29,34)(H,32,33)/f/h29,32H

InChI_3D 1S/C26H23N5O4/c32-25(33)18-6-11-22-23(16-18)27-17-28-24(22)30-12-14-31(15-13-30)26(34)29-19-7-9-21(10-8-19)35-20-4-2-1-3-5-20/h1-11,16-17H,12-15H2,(H,29,34)(H,32,33)

AuxInfo 1/1/N:1,2,3,8,9,5,6,7,10,11,4,23,24,25,26,12,13,15,17,18,19,14,16,20,21,22,27,28,31,29,30,32,34,33,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(32,33)/F:1,2,3,8,9,5,6,7,10,11,4,23,24,25,26,12,13,15,17,18,19,14,16,20,21,22,27,28,31,29,30,34,32,33,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s31;s34;/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;2.6012,1.5123,0;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;-1.732,1.0005,0;3.4691,-9.7696,0;-.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;3.9025,-5.5092,0;-2.1658,1.2492,0;

Duplicates CHEMBL101224

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101224.sdf

Formula	C₂₆H₂₃N₅O₄
MW	469.5
InChIKey	PTOGCMYUHSNVPZ-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.5503
PSA	107.89
MR	138.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.24547
PM7_Total_Energy_ev	-5614.91594
PM7_Electronic_Energy_ev	-47217.10488
PM7_Dipole_Debye	3.44791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	471.12
PM7_COSMO_Volue_cubic_ang	539.11
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	3.886348187311178
OPENEYE_Name	4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)C(=O)O
Canonical_SMILES	O=C(N1CCN(CC1)c1ncnc2c1ccc(c2)C(=O)O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C26H23N5O4/c32-25(33)18-6-11-22-23(16-18)27-17-28-24(22)30-12-14-31(15-13-30)26(34)29-19-7-9-21(10-8-19)35-20-4-2-1-3-5-20/h1-11,16-17H,12-15H2,(H,29,34)(H,32,33)/f/h29,32H
InChI_3D	1S/C26H23N5O4/c32-25(33)18-6-11-22-23(16-18)27-17-28-24(22)30-12-14-31(15-13-30)26(34)29-19-7-9-21(10-8-19)35-20-4-2-1-3-5-20/h1-11,16-17H,12-15H2,(H,29,34)(H,32,33)
AuxInfo	1/1/N:1,2,3,8,9,5,6,7,10,11,4,23,24,25,26,12,13,15,17,18,19,14,16,20,21,22,27,28,31,29,30,32,34,33,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(32,33)/F:1,2,3,8,9,5,6,7,10,11,4,23,24,25,26,12,13,15,17,18,19,14,16,20,21,22,27,28,31,29,30,34,32,33,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s31;s34;/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;2.6012,1.5123,0;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;-1.732,1.0005,0;3.4691,-9.7696,0;-.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;3.9025,-5.5092,0;-2.1658,1.2492,0;
Duplicates	CHEMBL101224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101224.sdf