CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104896_p0_t0 (5083)

Formula C₂₇H₂₇N₅O₃S

MW 501.6

InChIKey MZLOJIXBFDLLQO-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 5.1817

PSA 111.11

MR 151.957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.03506

PM7_Total_Energy_ev -5671.42549

PM7_Electronic_Energy_ev -54747.56946

PM7_Dipole_Debye 2.92177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 473.93

PM7_COSMO_Volue_cubic_ang 599.65

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.4219096528143083

OPENEYE_Name (1~{E})-4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboximidothioic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)N=C(N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)S

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)Oc1ccccc1)/S

InChI 1/C27H27N5O3S/c1-33-24-16-22-23(17-25(24)34-2)28-18-29-26(22)31-12-14-32(15-13-31)27(36)30-19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,36)/f/h36H

InChI_3D 1S/C27H27N5O3S/c1-33-24-16-22-23(17-25(24)34-2)28-18-29-26(22)31-12-14-32(15-13-31)27(36)30-19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,36)

AuxInfo 1/1/N:26,27,1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,12,15,16,17,13,14,18,19,20,21,28,29,30,31,32,34,35,33,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;d11s13;s4d5;d6s7;s8d9;s10;s11d18;s13;;;;s22;s23;;;d12s14;s12d20;s15w21;s20s22s23;s21s24s25;s16s17;s18s26;s19s27;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s36;/rC:-1.5197,-11.6494,0;-1.5225,-10.6494,0;-.6551,-12.152,0;2.6048,-7.2566,0;.8698,-7.2565,0;-.6519,-10.1468,0;.2155,-11.6494,0;2.6047,-8.2618,0;.8697,-8.2617,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;.2215,-10.6443,0;1.7371,-8.7694,0;;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;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.7371,-9.7694,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;-1.9527,-11.8994,0;-1.9559,-10.4,0;-.6559,-12.652,0;3.0374,-7.006,0;.4371,-7.0058,0;-.6534,-9.6468,0;.6477,-11.9008,0;3.0384,-8.5106,0;.4359,-8.5104,0;.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;3.9025,-5.5092,0;

Duplicates CHEMBL104896_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104896_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104896_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104896_p0_t0.sdf

Formula	C₂₇H₂₇N₅O₃S
MW	501.6
InChIKey	MZLOJIXBFDLLQO-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	5.1817
PSA	111.11
MR	151.957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.03506
PM7_Total_Energy_ev	-5671.42549
PM7_Electronic_Energy_ev	-54747.56946
PM7_Dipole_Debye	2.92177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	473.93
PM7_COSMO_Volue_cubic_ang	599.65
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.4219096528143083
OPENEYE_Name	(1~{E})-4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboximidothioic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)N=C(N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)S
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)Oc1ccccc1)/S
InChI	1/C27H27N5O3S/c1-33-24-16-22-23(17-25(24)34-2)28-18-29-26(22)31-12-14-32(15-13-31)27(36)30-19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,36)/f/h36H
InChI_3D	1S/C27H27N5O3S/c1-33-24-16-22-23(17-25(24)34-2)28-18-29-26(22)31-12-14-32(15-13-31)27(36)30-19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,36)
AuxInfo	1/1/N:26,27,1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,12,15,16,17,13,14,18,19,20,21,28,29,30,31,32,34,35,33,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;d11s13;s4d5;d6s7;s8d9;s10;s11d18;s13;;;;s22;s23;;;d12s14;s12d20;s15w21;s20s22s23;s21s24s25;s16s17;s18s26;s19s27;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s36;/rC:-1.5197,-11.6494,0;-1.5225,-10.6494,0;-.6551,-12.152,0;2.6048,-7.2566,0;.8698,-7.2565,0;-.6519,-10.1468,0;.2155,-11.6494,0;2.6047,-8.2618,0;.8697,-8.2617,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;.2215,-10.6443,0;1.7371,-8.7694,0;;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;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.7371,-9.7694,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;-1.9527,-11.8994,0;-1.9559,-10.4,0;-.6559,-12.652,0;3.0374,-7.006,0;.4371,-7.0058,0;-.6534,-9.6468,0;.6477,-11.9008,0;3.0384,-8.5106,0;.4359,-8.5104,0;.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;3.9025,-5.5092,0;
Duplicates	CHEMBL104896_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104896_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104896_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104896_p0_t0.sdf