CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103776 (3885)

Formula C₃₁H₃₄N₆O₅

MW 570.65

InChIKey TVRADXVJUWRKGV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.01

logP 4.7709

PSA 101.52

MR 170.441

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.15345

PM7_Total_Energy_ev -6857.76586

PM7_Electronic_Energy_ev -66999.63247

PM7_Dipole_Debye 2.94715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 573.6

PM7_COSMO_Volue_cubic_ang 670.1

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 2.853447354064375

OPENEYE_Name 4-(6,7-dimethoxy-2-morpholino-quinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5nc(n4)N6CCOCC6)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)nc(nc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1)N1CCOCC1

InChI 1/C31H34N6O5/c1-39-27-20-25-26(21-28(27)40-2)33-30(36-16-18-41-19-17-36)34-29(25)35-12-14-37(15-13-35)31(38)32-22-8-10-24(11-9-22)42-23-6-4-3-5-7-23/h3-11,20-21H,12-19H2,1-2H3,(H,32,38)/f/h32H

InChI_3D 1S/C31H34N6O5/c1-39-27-20-25-26(21-28(27)40-2)33-30(36-16-18-41-19-17-36)34-29(25)35-12-14-37(15-13-35)31(38)32-22-8-10-24(11-9-22)42-23-6-4-3-5-7-23/h3-11,20-21H,12-19H2,1-2H3,(H,32,38)

AuxInfo 1/1/N:30,31,1,2,3,6,7,4,5,8,9,22,23,24,25,26,27,28,29,10,11,14,15,16,12,13,17,18,19,20,21,37,32,33,34,35,36,38,41,42,39,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;d11s12;s4d5;d6s7;s8d9;s10;s11d17;s12;;;;;s22;s23;;;s26;s27;;;s13d20;d19s20;s19s22s23;s20s26s27;s21s24s25;s14s21;d21;s28s29;s15s16;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s37;/rC:.2124,-11.6495,0;.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;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;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;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.3394,1.5082,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;6.0801,2.5139,0;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.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;3.6412,-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;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;-.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 CHEMBL103776

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103776.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103776.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103776.sdf

Formula	C₃₁H₃₄N₆O₅
MW	570.65
InChIKey	TVRADXVJUWRKGV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.01
logP	4.7709
PSA	101.52
MR	170.441
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.15345
PM7_Total_Energy_ev	-6857.76586
PM7_Electronic_Energy_ev	-66999.63247
PM7_Dipole_Debye	2.94715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	573.6
PM7_COSMO_Volue_cubic_ang	670.1
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	2.853447354064375
OPENEYE_Name	4-(6,7-dimethoxy-2-morpholino-quinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5nc(n4)N6CCOCC6)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)nc(nc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1)N1CCOCC1
InChI	1/C31H34N6O5/c1-39-27-20-25-26(21-28(27)40-2)33-30(36-16-18-41-19-17-36)34-29(25)35-12-14-37(15-13-35)31(38)32-22-8-10-24(11-9-22)42-23-6-4-3-5-7-23/h3-11,20-21H,12-19H2,1-2H3,(H,32,38)/f/h32H
InChI_3D	1S/C31H34N6O5/c1-39-27-20-25-26(21-28(27)40-2)33-30(36-16-18-41-19-17-36)34-29(25)35-12-14-37(15-13-35)31(38)32-22-8-10-24(11-9-22)42-23-6-4-3-5-7-23/h3-11,20-21H,12-19H2,1-2H3,(H,32,38)
AuxInfo	1/1/N:30,31,1,2,3,6,7,4,5,8,9,22,23,24,25,26,27,28,29,10,11,14,15,16,12,13,17,18,19,20,21,37,32,33,34,35,36,38,41,42,39,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;d11s12;s4d5;d6s7;s8d9;s10;s11d17;s12;;;;;s22;s23;;;s26;s27;;;s13d20;d19s20;s19s22s23;s20s26s27;s21s24s25;s14s21;d21;s28s29;s15s16;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s37;/rC:.2124,-11.6495,0;.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;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;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;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.3394,1.5082,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;6.0801,2.5139,0;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.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;3.6412,-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;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;-.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	CHEMBL103776
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103776.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103776.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103776.sdf