CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106494_p0_t0 (6851)

Formula C₂₁H₂₂N₆O₄S

MW 454.5

InChIKey QXWQTYYQZHWOKY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.7122

PSA 151.54

MR 132.683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.23601

PM7_Total_Energy_ev -5346.36246

PM7_Electronic_Energy_ev -45789.51721

PM7_Dipole_Debye 1.12496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 437.95

PM7_COSMO_Volue_cubic_ang 513.32

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.5261551859612363

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

SMILES c1cc(ccc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)[N+](=O)[O-]

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)[N](=O)O)/S

InChI 1/C21H22N6O4S/c1-30-18-11-16-17(12-19(18)31-2)22-13-23-20(16)25-7-9-26(10-8-25)21(32)24-14-3-5-15(6-4-14)27(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,24,32)/f/h32H

InChI_3D 1S/C21H23N6O4S/c1-30-18-11-16-17(12-19(18)31-2)22-13-23-20(16)25-7-9-26(10-8-25)21(32)24-14-3-5-15(6-4-14)27(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,24,32)(H,28,29)

AuxInfo 1/1/N:20,21,1,2,3,4,16,17,18,19,5,6,7,10,11,8,9,12,13,14,15,22,23,24,25,26,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s11;s27;d27;s12s20;s13s21;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s32;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;1.7362,-2.7464,0;3.471,-2.7466,0;1.7362,-3.7515,0;3.471,-3.7517,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;3.4694,-5.7592,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4691,-9.7696,0;4.3351,-10.2696,0;2.6031,-10.2695,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7374,-5.759,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;1.5661,-2.2763,0;1.2437,-2.8328,0;3.9635,-2.833,0;3.6412,-2.2764,0;1.2439,-3.6637,0;1.5633,-4.2207,0;3.6437,-4.2209,0;3.9632,-3.6639,0;-.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;1.3044,-5.509,0;

Duplicates CHEMBL106494_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106494_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106494_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106494_p0_t0.sdf

Formula	C₂₁H₂₂N₆O₄S
MW	454.5
InChIKey	QXWQTYYQZHWOKY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.7122
PSA	151.54
MR	132.683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.23601
PM7_Total_Energy_ev	-5346.36246
PM7_Electronic_Energy_ev	-45789.51721
PM7_Dipole_Debye	1.12496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	437.95
PM7_COSMO_Volue_cubic_ang	513.32
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.5261551859612363
OPENEYE_Name	(1~{E})-4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-nitrophenyl)piperazine-1-carboximidothioic acid
SMILES	c1cc(ccc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)[N+](=O)[O-]
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)[N](=O)O)/S
InChI	1/C21H22N6O4S/c1-30-18-11-16-17(12-19(18)31-2)22-13-23-20(16)25-7-9-26(10-8-25)21(32)24-14-3-5-15(6-4-14)27(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,24,32)/f/h32H
InChI_3D	1S/C21H23N6O4S/c1-30-18-11-16-17(12-19(18)31-2)22-13-23-20(16)25-7-9-26(10-8-25)21(32)24-14-3-5-15(6-4-14)27(28)29/h3-6,11-13H,7-10H2,1-2H3,(H,24,32)(H,28,29)
AuxInfo	1/1/N:20,21,1,2,3,4,16,17,18,19,5,6,7,10,11,8,9,12,13,14,15,22,23,24,25,26,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s11;s27;d27;s12s20;s13s21;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s32;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;1.7362,-2.7464,0;3.471,-2.7466,0;1.7362,-3.7515,0;3.471,-3.7517,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;3.4694,-5.7592,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4691,-9.7696,0;4.3351,-10.2696,0;2.6031,-10.2695,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7374,-5.759,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;1.5661,-2.2763,0;1.2437,-2.8328,0;3.9635,-2.833,0;3.6412,-2.2764,0;1.2439,-3.6637,0;1.5633,-4.2207,0;3.6437,-4.2209,0;3.9632,-3.6639,0;-.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;1.3044,-5.509,0;
Duplicates	CHEMBL106494_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106494_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106494_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106494_p0_t0.sdf