CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199497_t0 (2542470)

Formula C₂₁H₂₁N₃O₃S₂

MW 427.54

InChIKey ITKYKCSPCOETIM-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 6.4558

PSA 139.76

MR 122.745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.99084

PM7_Total_Energy_ev -4657.36118

PM7_Electronic_Energy_ev -39536.1276

PM7_Dipole_Debye 7.39337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.006

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 407.06

PM7_COSMO_Volue_cubic_ang 489.23

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.006

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 3.4458872759307493

OPENEYE_Name (~{Z})-~{N}-(2-methoxy-5-nitro-phenyl)-4,4,7,8-tetramethyl-5~{H}-dithiolo[3,4-c]quinolin-1-imine

SMILES c1cc(c(cc1[N+](=O)[O-])N=c2c-3c(ss2)C(Nc4c3cc(c(c4)C)C)(C)C)OC

Canonical_SMILES COc1ccc(cc1/N=c/1ssc2c1c1cc(C)c(cc1NC2(C)C)C)[N](=O)O

InChI 1/C21H21N3O3S2/c1-11-8-14-15(9-12(11)2)23-21(3,4)19-18(14)20(29-28-19)22-16-10-13(24(25)26)6-7-17(16)27-5/h6-10,23H,1-5H3

InChI_3D 1S/C21H22N3O3S2/c1-11-8-14-15(9-12(11)2)23-21(3,4)19-18(14)20(29-28-19)22-16-10-13(24(25)26)6-7-17(16)27-5/h6-10,23H,1-5H3,(H,25,26)/b22-20-

AuxInfo 1/0/N:17,18,19,20,21,1,2,3,4,5,7,8,11,6,10,9,12,13,14,15,16,22,23,24,25,26,27,28,29/E:(3,4)(25,26)/CRV:24.5/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s4d7;s5;d4s6;s1d5;s2d9;s6;d13;s13;s14;s7;s8;s16;s16;;s9w15;s10s16;s11;s24;d24;s12s21;s14;s15s28;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:3.3105,6.8133,0;3.9829,6.0661,0;.8679,1.5134,0;.8679,-.4978,0;2.0209,5.6527,0;1.7358,1.0056,0;0,1.0056,0;;2.6933,4.9055,0;1.7371,0,0;2.3329,6.6028,0;3.6778,5.1084,0;2.6012,1.5124,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;-.8675,1.5031,0;-.8653,-.5012,0;5.1979,.3077,0;3.8165,-.9376,0;5.3249,4.5728,0;2.1472,3.2429,0;2.6038,-.4989,0;1.6639,7.3461,0;.6857,7.1384,0;1.9732,8.2971,0;4.3467,4.3651,0;4.224,1.6775,0;3.817,2.5999,0;3.4644,7.289,0;4.4717,6.1714,0;.8679,2.0134,0;.8677,-.9978,0;1.5316,5.5495,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.298,-.7518,0;5.1106,.8,0;5.2852,-.1846,0;5.6902,.395,0;4.2864,-.7667,0;3.3467,-1.1085,0;3.9874,-1.4075,0;5.2211,5.0619,0;5.4288,4.0837,0;5.814,4.6767,0;2.6037,-.9989,0;

Duplicates CHEMBL5199497_t0;CHEMBL5199497_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199497_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199497_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199497_t0.sdf

Formula	C₂₁H₂₁N₃O₃S₂
MW	427.54
InChIKey	ITKYKCSPCOETIM-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	6.4558
PSA	139.76
MR	122.745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.99084
PM7_Total_Energy_ev	-4657.36118
PM7_Electronic_Energy_ev	-39536.1276
PM7_Dipole_Debye	7.39337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.006
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	407.06
PM7_COSMO_Volue_cubic_ang	489.23
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.006
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	3.4458872759307493
OPENEYE_Name	(~{Z})-~{N}-(2-methoxy-5-nitro-phenyl)-4,4,7,8-tetramethyl-5~{H}-dithiolo[3,4-c]quinolin-1-imine
SMILES	c1cc(c(cc1[N+](=O)[O-])N=c2c-3c(ss2)C(Nc4c3cc(c(c4)C)C)(C)C)OC
Canonical_SMILES	COc1ccc(cc1/N=c/1ssc2c1c1cc(C)c(cc1NC2(C)C)C)[N](=O)O
InChI	1/C21H21N3O3S2/c1-11-8-14-15(9-12(11)2)23-21(3,4)19-18(14)20(29-28-19)22-16-10-13(24(25)26)6-7-17(16)27-5/h6-10,23H,1-5H3
InChI_3D	1S/C21H22N3O3S2/c1-11-8-14-15(9-12(11)2)23-21(3,4)19-18(14)20(29-28-19)22-16-10-13(24(25)26)6-7-17(16)27-5/h6-10,23H,1-5H3,(H,25,26)/b22-20-
AuxInfo	1/0/N:17,18,19,20,21,1,2,3,4,5,7,8,11,6,10,9,12,13,14,15,16,22,23,24,25,26,27,28,29/E:(3,4)(25,26)/CRV:24.5/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s4d7;s5;d4s6;s1d5;s2d9;s6;d13;s13;s14;s7;s8;s16;s16;;s9w15;s10s16;s11;s24;d24;s12s21;s14;s15s28;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:3.3105,6.8133,0;3.9829,6.0661,0;.8679,1.5134,0;.8679,-.4978,0;2.0209,5.6527,0;1.7358,1.0056,0;0,1.0056,0;;2.6933,4.9055,0;1.7371,0,0;2.3329,6.6028,0;3.6778,5.1084,0;2.6012,1.5124,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;-.8675,1.5031,0;-.8653,-.5012,0;5.1979,.3077,0;3.8165,-.9376,0;5.3249,4.5728,0;2.1472,3.2429,0;2.6038,-.4989,0;1.6639,7.3461,0;.6857,7.1384,0;1.9732,8.2971,0;4.3467,4.3651,0;4.224,1.6775,0;3.817,2.5999,0;3.4644,7.289,0;4.4717,6.1714,0;.8679,2.0134,0;.8677,-.9978,0;1.5316,5.5495,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.298,-.7518,0;5.1106,.8,0;5.2852,-.1846,0;5.6902,.395,0;4.2864,-.7667,0;3.3467,-1.1085,0;3.9874,-1.4075,0;5.2211,5.0619,0;5.4288,4.0837,0;5.814,4.6767,0;2.6037,-.9989,0;
Duplicates	CHEMBL5199497_t0;CHEMBL5199497_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199497_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199497_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199497_t0.sdf