CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105259_p0_t0 (5457)

Formula C₂₄H₂₉N₅O₂S

MW 451.59

InChIKey NGLVEDVJUSTABP-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

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 4.24

logP 4.5128

PSA 101.88

MR 140.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.90598

PM7_Total_Energy_ev -5035.84654

PM7_Electronic_Energy_ev -46586.93468

PM7_Dipole_Debye 3.88276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 453.48

PM7_COSMO_Volue_cubic_ang 547.75

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.2022369536423843

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

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

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

InChI 1/C24H29N5O2S/c1-16(2)17-5-7-18(8-6-17)27-24(32)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,27,32)/f/h32H

InChI_3D 1S/C24H29N5O2S/c1-16(2)17-5-7-18(8-6-17)27-24(32)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,27,32)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,16,17,18,19,5,6,7,24,9,11,8,10,12,13,14,15,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;s9s20s21;d7s10;s7d14;s11w15;s14s16s17;s15s18s19;s12s22;s13s23;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;s32;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;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;4.4691,-10.5196,0;2.4691,-10.5195,0;-1.732,-.0025,0;-.8704,2.5031,0;3.4691,-10.5196,0;2.6012,1.5123,0;3.4748,.0023,0;3.4694,-5.7592,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7374,-5.759,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.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;4.4691,-10.0196,0;4.469,-11.0196,0;4.9691,-10.5197,0;2.469,-11.0195,0;2.4691,-10.0195,0;1.9691,-10.5195,0;-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;3.469,-11.0196,0;1.3044,-5.509,0;

Duplicates CHEMBL105259_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105259_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105259_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105259_p0_t0.sdf

Formula	C₂₄H₂₉N₅O₂S
MW	451.59
InChIKey	NGLVEDVJUSTABP-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
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	4.24
logP	4.5128
PSA	101.88
MR	140.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.90598
PM7_Total_Energy_ev	-5035.84654
PM7_Electronic_Energy_ev	-46586.93468
PM7_Dipole_Debye	3.88276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	453.48
PM7_COSMO_Volue_cubic_ang	547.75
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.2022369536423843
OPENEYE_Name	(1~{E})-4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-isopropylphenyl)piperazine-1-carboximidothioic acid
SMILES	c1cc(ccc1C(C)C)N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)C(C)C)/S
InChI	1/C24H29N5O2S/c1-16(2)17-5-7-18(8-6-17)27-24(32)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,27,32)/f/h32H
InChI_3D	1S/C24H29N5O2S/c1-16(2)17-5-7-18(8-6-17)27-24(32)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,27,32)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,16,17,18,19,5,6,7,24,9,11,8,10,12,13,14,15,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;s9s20s21;d7s10;s7d14;s11w15;s14s16s17;s15s18s19;s12s22;s13s23;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;s32;/rC:2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.4692,-8.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;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;4.4691,-10.5196,0;2.4691,-10.5195,0;-1.732,-.0025,0;-.8704,2.5031,0;3.4691,-10.5196,0;2.6012,1.5123,0;3.4748,.0023,0;3.4694,-5.7592,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7374,-5.759,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.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;4.4691,-10.0196,0;4.469,-11.0196,0;4.9691,-10.5197,0;2.469,-11.0195,0;2.4691,-10.0195,0;1.9691,-10.5195,0;-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;3.469,-11.0196,0;1.3044,-5.509,0;
Duplicates	CHEMBL105259_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105259_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105259_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105259_p0_t0.sdf