CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188879 (2530891)

Formula C₂₅H₂₄N₆O₄

MW 472.5

InChIKey WDPKTJQZZDXGQX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.41998

PSA 120.68

MR 137.06

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.35498

PM7_Total_Energy_ev -5690.82986

PM7_Electronic_Energy_ev -49836.14072

PM7_Dipole_Debye 7.21688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 483.5

PM7_COSMO_Volue_cubic_ang 556.5

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -5.303

PM7_Electronigativity_ev 5.303

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.769679490616622

OPENEYE_Name [4-(4-cyanoanilino)-7-methoxy-quinazolin-6-yl] (2~{R})-2-methyl-4-prop-2-enoyl-piperazine-1-carboxylate

SMILES C(#N)c1ccc(cc1)Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CCN(CC4C)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)C#N

InChI 1/C25H24N6O4/c1-4-23(32)30-9-10-31(16(2)14-30)25(33)35-22-11-19-20(12-21(22)34-3)27-15-28-24(19)29-18-7-5-17(13-26)6-8-18/h4-8,11-12,15-16H,1,9-10,14H2,2-3H3,(H,27,28,29)/f/h29H

InChI_3D 1S/C25H24N6O4/c1-4-23(32)30-9-10-31(16(2)14-30)25(33)35-22-11-19-20(12-21(22)34-3)27-15-28-24(19)29-18-7-5-17(13-26)6-8-18/h4-8,11-12,15-16H,1,9-10,14H2,2-3H3,(H,27,28,29)/t16-/m1/s1

AuxInfo 1/1/N:16,24,25,17,2,3,4,5,20,21,6,7,1,22,8,23,9,12,10,11,14,13,18,15,19,26,27,28,31,29,30,32,33,35,34/E:(5,6)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s7d13;s10;;d16;s17;;;s20;;s22;s23;;t1;d8s11;s8d15;s18s20s22;s19s21s23;s12s15;d18;d19;s13s19;s14s25;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s31;/rC:6.0767,-3.5044,0;5.2137,-2.0043,0;4.3461,-3.5068,0;4.3432,-1.5016,0;3.4756,-3.0041,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.2107,-3.0043,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;2.6038,-.4989,0;-6.7148,-3.8899,0;-5.8496,-3.3887,0;-4.9828,-3.8874,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-2.6133,-1.1129,0;-.8704,2.5031,0;6.9427,-4.0044,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1175,-3.3861,0;-2.3781,-2.3785,0;2.6037,-1.4989,0;-4.9813,-4.8874,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;5.6471,-1.7549,0;4.3467,-4.0068,0;4.3447,-1.0016,0;3.0433,-3.2553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-6.7141,-4.3899,0;-7.1482,-3.6406,0;-5.8503,-2.8887,0;-3.5737,-4.2702,0;-2.9305,-4.2701,0;-2.2116,-3.8534,0;-1.8898,-3.2978,0;-4.2939,-1.9167,0;-4.6138,-2.4746,0;-3.5747,-1.5004,0;-2.2286,-1.4322,0;-2.998,-.7935,0;-2.294,-.7281,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;

Duplicates CHEMBL5188879

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188879.sdf

Formula	C₂₅H₂₄N₆O₄
MW	472.5
InChIKey	WDPKTJQZZDXGQX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.41998
PSA	120.68
MR	137.06
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.35498
PM7_Total_Energy_ev	-5690.82986
PM7_Electronic_Energy_ev	-49836.14072
PM7_Dipole_Debye	7.21688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	483.5
PM7_COSMO_Volue_cubic_ang	556.5
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-5.303
PM7_Electronigativity_ev	5.303
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.769679490616622
OPENEYE_Name	[4-(4-cyanoanilino)-7-methoxy-quinazolin-6-yl] (2~{R})-2-methyl-4-prop-2-enoyl-piperazine-1-carboxylate
SMILES	C(#N)c1ccc(cc1)Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CCN(CC4C)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)C#N
InChI	1/C25H24N6O4/c1-4-23(32)30-9-10-31(16(2)14-30)25(33)35-22-11-19-20(12-21(22)34-3)27-15-28-24(19)29-18-7-5-17(13-26)6-8-18/h4-8,11-12,15-16H,1,9-10,14H2,2-3H3,(H,27,28,29)/f/h29H
InChI_3D	1S/C25H24N6O4/c1-4-23(32)30-9-10-31(16(2)14-30)25(33)35-22-11-19-20(12-21(22)34-3)27-15-28-24(19)29-18-7-5-17(13-26)6-8-18/h4-8,11-12,15-16H,1,9-10,14H2,2-3H3,(H,27,28,29)/t16-/m1/s1
AuxInfo	1/1/N:16,24,25,17,2,3,4,5,20,21,6,7,1,22,8,23,9,12,10,11,14,13,18,15,19,26,27,28,31,29,30,32,33,35,34/E:(5,6)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s7d13;s10;;d16;s17;;;s20;;s22;s23;;t1;d8s11;s8d15;s18s20s22;s19s21s23;s12s15;d18;d19;s13s19;s14s25;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s31;/rC:6.0767,-3.5044,0;5.2137,-2.0043,0;4.3461,-3.5068,0;4.3432,-1.5016,0;3.4756,-3.0041,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.2107,-3.0043,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;2.6038,-.4989,0;-6.7148,-3.8899,0;-5.8496,-3.3887,0;-4.9828,-3.8874,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-2.6133,-1.1129,0;-.8704,2.5031,0;6.9427,-4.0044,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1175,-3.3861,0;-2.3781,-2.3785,0;2.6037,-1.4989,0;-4.9813,-4.8874,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;5.6471,-1.7549,0;4.3467,-4.0068,0;4.3447,-1.0016,0;3.0433,-3.2553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-6.7141,-4.3899,0;-7.1482,-3.6406,0;-5.8503,-2.8887,0;-3.5737,-4.2702,0;-2.9305,-4.2701,0;-2.2116,-3.8534,0;-1.8898,-3.2978,0;-4.2939,-1.9167,0;-4.6138,-2.4746,0;-3.5747,-1.5004,0;-2.2286,-1.4322,0;-2.998,-.7935,0;-2.294,-.7281,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5188879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188879.sdf