CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105280 (5481)

Formula C₂₅H₃₁N₅O₃

MW 449.55

InChIKey ZWSUFCVOLVLTHS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

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 3.35

logP 4.3745

PSA 79.82

MR 137.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.73152

PM7_Total_Energy_ev -5305.04365

PM7_Electronic_Energy_ev -47222.49274

PM7_Dipole_Debye 4.99439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 471.41

PM7_COSMO_Volue_cubic_ang 546.02

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 3.1817681781593774

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

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

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

InChI 1/C25H31N5O3/c1-25(2,3)17-6-8-18(9-7-17)28-24(31)30-12-10-29(11-13-30)23-19-14-21(32-4)22(33-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,31)/f/h28H

InChI_3D 1S/C25H31N5O3/c1-25(2,3)17-6-8-18(9-7-17)28-24(31)30-12-10-29(11-13-30)23-19-14-21(32-4)22(33-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,31)

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,4,16,17,18,19,5,6,7,9,11,8,10,12,13,14,15,25,26,27,30,28,29,31,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;;s9s20s21s22;d7s10;s7d14;s14s16s17;s15s18s19;s11s15;d15;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;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;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;4.4691,-10.5196,0;2.4691,-10.5195,0;3.469,-11.5196,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-10.5196,0;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;-.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;4.4691,-10.0196,0;4.469,-11.0196,0;4.9691,-10.5197,0;2.469,-11.0195,0;2.4691,-10.0195,0;1.9691,-10.5195,0;3.969,-11.5196,0;2.969,-11.5195,0;3.4689,-12.0196,0;-.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;

Duplicates CHEMBL105280

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105280.sdf

Formula	C₂₅H₃₁N₅O₃
MW	449.55
InChIKey	ZWSUFCVOLVLTHS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
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	3.35
logP	4.3745
PSA	79.82
MR	137.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.73152
PM7_Total_Energy_ev	-5305.04365
PM7_Electronic_Energy_ev	-47222.49274
PM7_Dipole_Debye	4.99439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	471.41
PM7_COSMO_Volue_cubic_ang	546.02
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	3.1817681781593774
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1cc(ccc1C(C)(C)C)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)C(C)(C)C
InChI	1/C25H31N5O3/c1-25(2,3)17-6-8-18(9-7-17)28-24(31)30-12-10-29(11-13-30)23-19-14-21(32-4)22(33-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,31)/f/h28H
InChI_3D	1S/C25H31N5O3/c1-25(2,3)17-6-8-18(9-7-17)28-24(31)30-12-10-29(11-13-30)23-19-14-21(32-4)22(33-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,31)
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,4,16,17,18,19,5,6,7,9,11,8,10,12,13,14,15,25,26,27,30,28,29,31,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;;s9s20s21s22;d7s10;s7d14;s14s16s17;s15s18s19;s11s15;d15;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;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;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;4.4691,-10.5196,0;2.4691,-10.5195,0;3.469,-11.5196,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-10.5196,0;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;-.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;4.4691,-10.0196,0;4.469,-11.0196,0;4.9691,-10.5197,0;2.469,-11.0195,0;2.4691,-10.0195,0;1.9691,-10.5195,0;3.969,-11.5196,0;2.969,-11.5195,0;3.4689,-12.0196,0;-.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;
Duplicates	CHEMBL105280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105280.sdf