CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100192_s0_t0 (213)

Formula C₂₂H₃₆N₂S₂

MW 392.66

InChIKey VZMNUKFLLYHGBK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.94

logP 7.0531

PSA 89.35

MR 123.089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.74165

PM7_Total_Energy_ev -3915.15017

PM7_Electronic_Energy_ev -33329.42167

PM7_Dipole_Debye 1.58199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 461.51

PM7_COSMO_Volue_cubic_ang 527.7

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.6966311926605506

OPENEYE_Name (2~{Z},2~{R})-~{N}-dodecyl-2-(2-pyridyl)tetrahydrothiophene-2-carboximidothioic acid

SMILES c1ccnc(c1)C2(CCCS2)C(=NCCCCCCCCCCCC)S

Canonical_SMILES CCCCCCCCCCCC/N=C(/[C@@]1(CCCS1)c1ccccn1)S

InChI 1/C22H36N2S2/c1-2-3-4-5-6-7-8-9-10-12-18-24-21(25)22(16-14-19-26-22)20-15-11-13-17-23-20/h11,13,15,17H,2-10,12,14,16,18-19H2,1H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H36N2S2/c1-2-3-4-5-6-7-8-9-10-12-18-24-21(25)22(16-14-19-26-22)20-15-11-13-17-23-20/h11,13,15,17H,2-10,12,14,16,18-19H2,1H3,(H,24,25)/t22-/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,1,21,2,7,3,8,4,22,9,5,6,10,23,24,26,25/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s6s8;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d4s5;w6s22;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3621,3.7927,0;3.9992,2.5378,0;3.1328,3.0402,0;3.7869,1.5607,0;2.3856,2.3732,0;-5.246,14.4385,0;-4.6612,13.6274,0;-4.0763,12.8162,0;-3.4915,12.0051,0;-2.9066,11.1939,0;-2.3218,10.3828,0;-1.7369,9.5716,0;-1.1521,8.7605,0;-.5672,7.9494,0;.0176,7.1382,0;.6025,6.3271,0;1.1873,5.5159,0;0,2.0104,0;1.7722,4.7048,0;2.7921,1.4546,0;.3672,3.6918,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2038,2.994,0;4.4741,2.3816,0;2.7624,3.3761,0;3.4278,3.4439,0;4.284,1.5072,0;3.7866,1.0607,0;-5.6516,14.1461,0;-4.8404,14.7309,0;-5.5384,14.8441,0;-4.2556,13.9198,0;-5.0667,13.3349,0;-3.6707,13.1086,0;-4.4819,12.5238,0;-3.0859,12.2975,0;-3.897,11.7126,0;-2.501,11.4864,0;-3.3122,10.9015,0;-1.9162,10.6752,0;-2.7273,10.0904,0;-1.3313,9.8641,0;-2.1425,9.2792,0;-.7465,9.0529,0;-1.5576,8.4681,0;-.1616,8.2418,0;-.9728,7.6569,0;.4232,7.4306,0;-.3879,6.8458,0;1.0081,6.6195,0;.1969,6.0346,0;1.5929,5.8084,0;.7818,5.2235,0;.0748,4.0974,0;

Duplicates CHEMBL100192_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.sdf

Formula	C₂₂H₃₆N₂S₂
MW	392.66
InChIKey	VZMNUKFLLYHGBK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.94
logP	7.0531
PSA	89.35
MR	123.089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.74165
PM7_Total_Energy_ev	-3915.15017
PM7_Electronic_Energy_ev	-33329.42167
PM7_Dipole_Debye	1.58199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	461.51
PM7_COSMO_Volue_cubic_ang	527.7
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.6966311926605506
OPENEYE_Name	(2~{Z},2~{R})-~{N}-dodecyl-2-(2-pyridyl)tetrahydrothiophene-2-carboximidothioic acid
SMILES	c1ccnc(c1)C2(CCCS2)C(=NCCCCCCCCCCCC)S
Canonical_SMILES	CCCCCCCCCCCC/N=C(/[C@@]1(CCCS1)c1ccccn1)S
InChI	1/C22H36N2S2/c1-2-3-4-5-6-7-8-9-10-12-18-24-21(25)22(16-14-19-26-22)20-15-11-13-17-23-20/h11,13,15,17H,2-10,12,14,16,18-19H2,1H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H36N2S2/c1-2-3-4-5-6-7-8-9-10-12-18-24-21(25)22(16-14-19-26-22)20-15-11-13-17-23-20/h11,13,15,17H,2-10,12,14,16,18-19H2,1H3,(H,24,25)/t22-/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,1,21,2,7,3,8,4,22,9,5,6,10,23,24,26,25/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s6s8;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d4s5;w6s22;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3621,3.7927,0;3.9992,2.5378,0;3.1328,3.0402,0;3.7869,1.5607,0;2.3856,2.3732,0;-5.246,14.4385,0;-4.6612,13.6274,0;-4.0763,12.8162,0;-3.4915,12.0051,0;-2.9066,11.1939,0;-2.3218,10.3828,0;-1.7369,9.5716,0;-1.1521,8.7605,0;-.5672,7.9494,0;.0176,7.1382,0;.6025,6.3271,0;1.1873,5.5159,0;0,2.0104,0;1.7722,4.7048,0;2.7921,1.4546,0;.3672,3.6918,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2038,2.994,0;4.4741,2.3816,0;2.7624,3.3761,0;3.4278,3.4439,0;4.284,1.5072,0;3.7866,1.0607,0;-5.6516,14.1461,0;-4.8404,14.7309,0;-5.5384,14.8441,0;-4.2556,13.9198,0;-5.0667,13.3349,0;-3.6707,13.1086,0;-4.4819,12.5238,0;-3.0859,12.2975,0;-3.897,11.7126,0;-2.501,11.4864,0;-3.3122,10.9015,0;-1.9162,10.6752,0;-2.7273,10.0904,0;-1.3313,9.8641,0;-2.1425,9.2792,0;-.7465,9.0529,0;-1.5576,8.4681,0;-.1616,8.2418,0;-.9728,7.6569,0;.4232,7.4306,0;-.3879,6.8458,0;1.0081,6.6195,0;.1969,6.0346,0;1.5929,5.8084,0;.7818,5.2235,0;.0748,4.0974,0;
Duplicates	CHEMBL100192_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100192_s0_t0.sdf