CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102554 (2698)

Formula C₂₇H₂₈N₆O₄

MW 500.56

InChIKey RTDLRBLOZVYIHO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.5

logP 5.0327

PSA 115.07

MR 149.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.76829

PM7_Total_Energy_ev -5990.61135

PM7_Electronic_Energy_ev -53260.36007

PM7_Dipole_Debye 2.68329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 507.23

PM7_COSMO_Volue_cubic_ang 582.94

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 3.1091206785253194

OPENEYE_Name ~{N}-[4-(4-aminophenoxy)phenyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

SMILES c1cc(ccc1N)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)N

InChI 1/C27H28N6O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14,28H2,1-2H3,(H,31,34)/f/h31H

InChI_3D 1S/C27H28N6O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14,28H2,1-2H3,(H,31,34)

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,22,23,24,25,9,10,11,14,15,16,17,12,13,18,19,20,21,32,28,29,33,30,31,34,36,37,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;d9;d10s12;s1d2;s3d4;s5d6;s7d8;s9;s10d18;s12;;;;s22;s23;;;d11s13;s11d20;s20s22s23;s21s24s25;s14;s15s21;d21;s16s17;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s32;s32;s33;/rC:.2096,-10.6495,0;1.0769,-12.1521,0;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,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;.2124,-11.6495,0;3.4694,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;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;-.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;-.6537,-12.1495,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;-.2238,-10.4001,0;1.0762,-12.6521,0;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;.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;-.6537,-12.6495,0;-1.0867,-11.8994,0;3.9025,-5.5092,0;

Duplicates CHEMBL102554

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102554.sdf

Formula	C₂₇H₂₈N₆O₄
MW	500.56
InChIKey	RTDLRBLOZVYIHO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.5
logP	5.0327
PSA	115.07
MR	149.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.76829
PM7_Total_Energy_ev	-5990.61135
PM7_Electronic_Energy_ev	-53260.36007
PM7_Dipole_Debye	2.68329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	507.23
PM7_COSMO_Volue_cubic_ang	582.94
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	3.1091206785253194
OPENEYE_Name	~{N}-[4-(4-aminophenoxy)phenyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1cc(ccc1N)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)N
InChI	1/C27H28N6O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14,28H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C27H28N6O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14,28H2,1-2H3,(H,31,34)
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,22,23,24,25,9,10,11,14,15,16,17,12,13,18,19,20,21,32,28,29,33,30,31,34,36,37,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;d9;d10s12;s1d2;s3d4;s5d6;s7d8;s9;s10d18;s12;;;;s22;s23;;;d11s13;s11d20;s20s22s23;s21s24s25;s14;s15s21;d21;s16s17;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s32;s32;s33;/rC:.2096,-10.6495,0;1.0769,-12.1521,0;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,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;.2124,-11.6495,0;3.4694,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;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;-.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;-.6537,-12.1495,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;-.2238,-10.4001,0;1.0762,-12.6521,0;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;.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;-.6537,-12.6495,0;-1.0867,-11.8994,0;3.9025,-5.5092,0;
Duplicates	CHEMBL102554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102554.sdf