CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197984 (2540887)

Formula C₂₈H₂₇N₅O₄

MW 497.55

InChIKey GMKGCWWBLIIGIL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.7015

PSA 96.89

MR 149.851

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.96071

PM7_Total_Energy_ev -5913.9381

PM7_Electronic_Energy_ev -53983.63467

PM7_Dipole_Debye 3.17401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 504.47

PM7_COSMO_Volue_cubic_ang 585.47

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 3.2893979475484607

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

SMILES c1ccc2cc(ccc2c1)Nc3c4cc(c(cc4ncn3)OC)OC(=O)N5CCN(CC5C)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc2c(c1)cccc2

InChI 1/C28H27N5O4/c1-4-26(34)32-11-12-33(18(2)16-32)28(35)37-25-14-22-23(15-24(25)36-3)29-17-30-27(22)31-21-10-9-19-7-5-6-8-20(19)13-21/h4-10,13-15,17-18H,1,11-12,16H2,2-3H3,(H,29,30,31)/f/h31H

InChI_3D 1S/C28H27N5O4/c1-4-26(34)32-11-12-33(18(2)16-32)28(35)37-25-14-22-23(15-24(25)36-3)29-17-30-27(22)31-21-10-9-19-7-5-6-8-20(19)13-21/h4-10,13-15,17-18H,1,11-12,16H2,2-3H3,(H,29,30,31)/t18-/m1/s1

AuxInfo 1/1/N:19,27,28,20,1,2,3,4,5,6,23,24,7,8,9,25,10,26,11,12,15,13,14,17,16,21,18,22,29,30,33,31,32,34,35,37,36/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8;d9s13;s6d7;s8;s9d16;s13;;d19;s20;;;s23;;s25;s26;;d10s14;s10d18;s21s23s25;s22s24s26;s15s18;d21;d22;s16s22;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;/rC:6.0785,-4.5041,0;5.2073,-5.0066,0;6.076,-3.5035,0;4.3338,-4.5086,0;5.2095,-1.9993,0;4.3402,-1.4953,0;3.4686,-3.0066,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.2104,-2.9994,0;4.3399,-3.5031,0;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;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;6.5117,-4.7536,0;5.2086,-5.5066,0;6.5091,-3.2538,0;3.9007,-4.7584,0;5.6426,-1.7495,0;4.3404,-.9953,0;3.0362,-3.2577,0;.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 CHEMBL5197984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197984.sdf

Formula	C₂₈H₂₇N₅O₄
MW	497.55
InChIKey	GMKGCWWBLIIGIL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.7015
PSA	96.89
MR	149.851
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.96071
PM7_Total_Energy_ev	-5913.9381
PM7_Electronic_Energy_ev	-53983.63467
PM7_Dipole_Debye	3.17401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	504.47
PM7_COSMO_Volue_cubic_ang	585.47
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	3.2893979475484607
OPENEYE_Name	[7-methoxy-4-(2-naphthylamino)quinazolin-6-yl] (2~{R})-2-methyl-4-prop-2-enoyl-piperazine-1-carboxylate
SMILES	c1ccc2cc(ccc2c1)Nc3c4cc(c(cc4ncn3)OC)OC(=O)N5CCN(CC5C)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc2c(c1)cccc2
InChI	1/C28H27N5O4/c1-4-26(34)32-11-12-33(18(2)16-32)28(35)37-25-14-22-23(15-24(25)36-3)29-17-30-27(22)31-21-10-9-19-7-5-6-8-20(19)13-21/h4-10,13-15,17-18H,1,11-12,16H2,2-3H3,(H,29,30,31)/f/h31H
InChI_3D	1S/C28H27N5O4/c1-4-26(34)32-11-12-33(18(2)16-32)28(35)37-25-14-22-23(15-24(25)36-3)29-17-30-27(22)31-21-10-9-19-7-5-6-8-20(19)13-21/h4-10,13-15,17-18H,1,11-12,16H2,2-3H3,(H,29,30,31)/t18-/m1/s1
AuxInfo	1/1/N:19,27,28,20,1,2,3,4,5,6,23,24,7,8,9,25,10,26,11,12,15,13,14,17,16,21,18,22,29,30,33,31,32,34,35,37,36/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8;d9s13;s6d7;s8;s9d16;s13;;d19;s20;;;s23;;s25;s26;;d10s14;s10d18;s21s23s25;s22s24s26;s15s18;d21;d22;s16s22;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;/rC:6.0785,-4.5041,0;5.2073,-5.0066,0;6.076,-3.5035,0;4.3338,-4.5086,0;5.2095,-1.9993,0;4.3402,-1.4953,0;3.4686,-3.0066,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.2104,-2.9994,0;4.3399,-3.5031,0;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;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;6.5117,-4.7536,0;5.2086,-5.5066,0;6.5091,-3.2538,0;3.9007,-4.7584,0;5.6426,-1.7495,0;4.3404,-.9953,0;3.0362,-3.2577,0;.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	CHEMBL5197984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197984.sdf