CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105032_p0_t0 (5238)

Formula C₂₄H₂₉N₅O₃S

MW 467.58

InChIKey GGNZIVUNBRJHSL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

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 0

XLogP3 0

XLogP 3.95

logP 4.1766

PSA 111.11

MR 141.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.09698

PM7_Total_Energy_ev -5330.77104

PM7_Electronic_Energy_ev -50060.16279

PM7_Dipole_Debye 5.33902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 453.09

PM7_COSMO_Volue_cubic_ang 569.57

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.275692521141649

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

SMILES c1cc(ccc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)OC(C)C

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

InChI 1/C24H29N5O3S/c1-16(2)32-18-7-5-17(6-8-18)27-24(33)29-11-9-28(10-12-29)23-19-13-21(30-3)22(31-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,33)/f/h33H

InChI_3D 1S/C24H29N5O3S/c1-16(2)32-18-7-5-17(6-8-18)27-24(33)29-11-9-28(10-12-29)23-19-13-21(30-3)22(31-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,33)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,16,17,18,19,5,6,7,24,10,11,8,9,12,13,14,15,25,26,27,28,29,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;s20s21;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s12s22;s13s23;s11s24;s15;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;s33;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.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;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;1.3709,-11.8854,0;.371,-10.1533,0;-.8638,-1.5013,0;-1.732,1.0005,0;.871,-11.0194,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8675,1.5031,0;1.737,-10.5194,0;3.4694,-5.7592,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.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;.9379,-12.1354,0;1.8039,-11.6355,0;1.6209,-12.3185,0;.804,-9.9033,0;-.062,-10.4033,0;.1211,-9.7203,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4379,-11.2693,0;3.9025,-5.5092,0;

Duplicates CHEMBL105032_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105032_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105032_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105032_p0_t0.sdf

Formula	C₂₄H₂₉N₅O₃S
MW	467.58
InChIKey	GGNZIVUNBRJHSL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
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	0
XLogP3	0
XLogP	3.95
logP	4.1766
PSA	111.11
MR	141.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.09698
PM7_Total_Energy_ev	-5330.77104
PM7_Electronic_Energy_ev	-50060.16279
PM7_Dipole_Debye	5.33902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	453.09
PM7_COSMO_Volue_cubic_ang	569.57
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.275692521141649
OPENEYE_Name	(1~{E})-4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-isopropoxyphenyl)piperazine-1-carboximidothioic acid
SMILES	c1cc(ccc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)OC(C)C
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)OC(C)C)/S
InChI	1/C24H29N5O3S/c1-16(2)32-18-7-5-17(6-8-18)27-24(33)29-11-9-28(10-12-29)23-19-13-21(30-3)22(31-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,33)/f/h33H
InChI_3D	1S/C24H29N5O3S/c1-16(2)32-18-7-5-17(6-8-18)27-24(33)29-11-9-28(10-12-29)23-19-13-21(30-3)22(31-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,33)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,16,17,18,19,5,6,7,24,10,11,8,9,12,13,14,15,25,26,27,28,29,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;s20s21;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s12s22;s13s23;s11s24;s15;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;s33;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.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;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;1.3709,-11.8854,0;.371,-10.1533,0;-.8638,-1.5013,0;-1.732,1.0005,0;.871,-11.0194,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8675,1.5031,0;1.737,-10.5194,0;3.4694,-5.7592,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.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;.9379,-12.1354,0;1.8039,-11.6355,0;1.6209,-12.3185,0;.804,-9.9033,0;-.062,-10.4033,0;.1211,-9.7203,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4379,-11.2693,0;3.9025,-5.5092,0;
Duplicates	CHEMBL105032_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105032_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105032_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105032_p0_t0.sdf