CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106967 (7400)

Formula C₂₂H₂₃N₅O₅

MW 437.45

InChIKey GVGODJHCCDANKD-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.7752

PSA 117.12

MR 125.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.38401

PM7_Total_Energy_ev -5419.01005

PM7_Electronic_Energy_ev -44510.36408

PM7_Dipole_Debye 6.00312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 436.62

PM7_COSMO_Volue_cubic_ang 497.27

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.381913444069556

OPENEYE_Name 4-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbonyl]amino]benzoic acid

SMILES c1cc(ccc1C(=O)O)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)O

InChI 1/C22H23N5O5/c1-31-18-11-16-17(12-19(18)32-2)23-13-24-20(16)26-7-9-27(10-8-26)22(30)25-15-5-3-14(4-6-15)21(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)(H,28,29)/f/h25,28H

InChI_3D 1S/C22H23N5O5/c1-31-18-11-16-17(12-19(18)32-2)23-13-24-20(16)26-7-9-27(10-8-26)22(30)25-15-5-3-14(4-6-15)21(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)(H,28,29)

AuxInfo 1/1/N:21,22,1,2,3,4,17,18,19,20,5,6,7,9,11,8,10,12,13,14,15,16,23,24,27,25,26,28,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:21,22,1,2,3,4,17,18,19,20,5,6,7,9,11,8,10,12,13,14,15,16,23,24,27,25,26,30,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;s9;;;;s17;s18;;;d7s10;s7d14;s14s17s18;s16s19s20;s11s16;d15;d16;s15;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s27;s30;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.6038,-.4989,0;3.4691,-9.7696,0;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;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;2.6031,-10.2695,0;1.7374,-5.759,0;4.3351,-10.2696,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.8677,-.9977,0;.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;4.3351,-10.7696,0;

Duplicates CHEMBL106967

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106967.sdf

Formula	C₂₂H₂₃N₅O₅
MW	437.45
InChIKey	GVGODJHCCDANKD-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.7752
PSA	117.12
MR	125.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.38401
PM7_Total_Energy_ev	-5419.01005
PM7_Electronic_Energy_ev	-44510.36408
PM7_Dipole_Debye	6.00312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	436.62
PM7_COSMO_Volue_cubic_ang	497.27
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.381913444069556
OPENEYE_Name	4-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbonyl]amino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)O
InChI	1/C22H23N5O5/c1-31-18-11-16-17(12-19(18)32-2)23-13-24-20(16)26-7-9-27(10-8-26)22(30)25-15-5-3-14(4-6-15)21(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)(H,28,29)/f/h25,28H
InChI_3D	1S/C22H23N5O5/c1-31-18-11-16-17(12-19(18)32-2)23-13-24-20(16)26-7-9-27(10-8-26)22(30)25-15-5-3-14(4-6-15)21(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)(H,28,29)
AuxInfo	1/1/N:21,22,1,2,3,4,17,18,19,20,5,6,7,9,11,8,10,12,13,14,15,16,23,24,27,25,26,28,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:21,22,1,2,3,4,17,18,19,20,5,6,7,9,11,8,10,12,13,14,15,16,23,24,27,25,26,30,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;s9;;;;s17;s18;;;d7s10;s7d14;s14s17s18;s16s19s20;s11s16;d15;d16;s15;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s27;s30;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.6038,-.4989,0;3.4691,-9.7696,0;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;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;2.6031,-10.2695,0;1.7374,-5.759,0;4.3351,-10.2696,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.8677,-.9977,0;.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;4.3351,-10.7696,0;
Duplicates	CHEMBL106967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106967.sdf