CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105409_p0_t0 (5613)

Formula C₂₅H₃₁N₅O₂S

MW 465.61

InChIKey VJGJRBKMUAJFQF-NSJMMFDCNA-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 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.6869

PSA 101.88

MR 144.711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.30558

PM7_Total_Energy_ev -5185.76348

PM7_Electronic_Energy_ev -49261.1604

PM7_Dipole_Debye 3.78518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 463.4

PM7_COSMO_Volue_cubic_ang 570.9

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.1960584880636604

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

SMILES c1cc(ccc1C(C)(C)C)N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S

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

InChI 1/C25H31N5O2S/c1-25(2,3)17-6-8-18(9-7-17)28-24(33)30-12-10-29(11-13-30)23-19-14-21(31-4)22(32-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,33)/f/h33H

InChI_3D 1S/C25H31N5O2S/c1-25(2,3)17-6-8-18(9-7-17)28-24(33)30-12-10-29(11-13-30)23-19-14-21(31-4)22(32-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,33)

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,4,16,17,18,19,5,6,7,9,11,8,10,12,13,14,15,25,26,27,28,29,30,31,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;;s9s20s21s22;d7s10;s7d14;s11w15;s14s16s17;s15s18s19;s12s23;s13s24;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;s24;s24;s33;/rC:2.6047,-8.272,0;.8697,-8.2719,0;2.6048,-7.2668,0;.8698,-7.2667,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7371,-8.7694,0;1.7358,1.0056,0;1.7373,-6.759,0;;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;2.737,-10.5195,0;.737,-10.5194,0;1.7369,-11.5194,0;-1.732,-.0025,0;-.8704,2.5031,0;1.737,-10.5194,0;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;3.4694,-5.7592,0;3.0373,-8.5227,0;.437,-8.5225,0;3.0385,-7.0181,0;.436,-7.0179,0;.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;2.7371,-10.0195,0;2.737,-11.0195,0;3.237,-10.5195,0;.737,-11.0194,0;.7371,-10.0194,0;.237,-10.5193,0;2.2369,-11.5195,0;1.2369,-11.5194,0;1.7369,-12.0194,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;

Duplicates CHEMBL105409_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105409_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105409_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105409_p0_t0.sdf

Formula	C₂₅H₃₁N₅O₂S
MW	465.61
InChIKey	VJGJRBKMUAJFQF-NSJMMFDCNA-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	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.6869
PSA	101.88
MR	144.711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.30558
PM7_Total_Energy_ev	-5185.76348
PM7_Electronic_Energy_ev	-49261.1604
PM7_Dipole_Debye	3.78518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	463.4
PM7_COSMO_Volue_cubic_ang	570.9
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.1960584880636604
OPENEYE_Name	(1~{E})-~{N}-(4-~{tert}-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid
SMILES	c1cc(ccc1C(C)(C)C)N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)C(C)(C)C)/S
InChI	1/C25H31N5O2S/c1-25(2,3)17-6-8-18(9-7-17)28-24(33)30-12-10-29(11-13-30)23-19-14-21(31-4)22(32-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,33)/f/h33H
InChI_3D	1S/C25H31N5O2S/c1-25(2,3)17-6-8-18(9-7-17)28-24(33)30-12-10-29(11-13-30)23-19-14-21(31-4)22(32-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,33)
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,4,16,17,18,19,5,6,7,9,11,8,10,12,13,14,15,25,26,27,28,29,30,31,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;;s9s20s21s22;d7s10;s7d14;s11w15;s14s16s17;s15s18s19;s12s23;s13s24;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;s24;s24;s33;/rC:2.6047,-8.272,0;.8697,-8.2719,0;2.6048,-7.2668,0;.8698,-7.2667,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7371,-8.7694,0;1.7358,1.0056,0;1.7373,-6.759,0;;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;2.737,-10.5195,0;.737,-10.5194,0;1.7369,-11.5194,0;-1.732,-.0025,0;-.8704,2.5031,0;1.737,-10.5194,0;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;3.4694,-5.7592,0;3.0373,-8.5227,0;.437,-8.5225,0;3.0385,-7.0181,0;.436,-7.0179,0;.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;2.7371,-10.0195,0;2.737,-11.0195,0;3.237,-10.5195,0;.737,-11.0194,0;.7371,-10.0194,0;.237,-10.5193,0;2.2369,-11.5195,0;1.2369,-11.5194,0;1.7369,-12.0194,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;
Duplicates	CHEMBL105409_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105409_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105409_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105409_p0_t0.sdf