CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100845_t0 (890)

Formula C₁₅H₁₈ClNO₃S

MW 327.83

InChIKey UMHUCTYQASNIEW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.2491

PSA 86.69

MR 87.6825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.00202

PM7_Total_Energy_ev -3600.26483

PM7_Electronic_Energy_ev -25764.27088

PM7_Dipole_Debye 6.11879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 339.07

PM7_COSMO_Volue_cubic_ang 389.91

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 3.576896924250127

OPENEYE_Name (1~{E})-~{N}-[4-chloro-3-(cyclopropylmethoxycarbonyl)phenyl]-1-isopropoxy-methanimidothioic acid

SMILES c1cc(c(cc1N=C(OC(C)C)S)C(=O)OCC2CC2)Cl

Canonical_SMILES CC(O/C(=Nc1ccc(c(c1)C(=O)OCC1CC1)Cl)/S)C

InChI 1/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)/f/h21H

InChI_3D 1S/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)

AuxInfo 1/1/N:12,13,9,10,1,2,3,14,15,11,5,4,6,7,8,21,16,17,18,19,20/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s9;s9s10;;;s11;s12s13;s5w8;d7;s7s14;s8s15;s8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;.866,-1.5,0;4.7659,3.5992,0;5.111,4.5377,0;4.1236,4.3681,0;3.0981,-.634,0;2.0981,-2.366,0;2.6054,3.4976,0;2.5981,-1.5,0;0,-1,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7321,-1,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.1981,3.3479,0;4.4435,3.217,0;5.113,5.0377,0;5.6031,4.4491,0;3.9543,4.8386,0;3.5311,-.884,0;2.6651,-.384,0;3.3481,-.201,0;1.6651,-2.116,0;2.5311,-2.616,0;1.8481,-2.799,0;2.8542,3.0638,0;2.3567,3.9313,0;3.0311,-1.75,0;.433,-2.75,0;

Duplicates CHEMBL100845_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100845_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100845_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100845_t0.sdf

Formula	C₁₅H₁₈ClNO₃S
MW	327.83
InChIKey	UMHUCTYQASNIEW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.2491
PSA	86.69
MR	87.6825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.00202
PM7_Total_Energy_ev	-3600.26483
PM7_Electronic_Energy_ev	-25764.27088
PM7_Dipole_Debye	6.11879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	339.07
PM7_COSMO_Volue_cubic_ang	389.91
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	3.576896924250127
OPENEYE_Name	(1~{E})-~{N}-[4-chloro-3-(cyclopropylmethoxycarbonyl)phenyl]-1-isopropoxy-methanimidothioic acid
SMILES	c1cc(c(cc1N=C(OC(C)C)S)C(=O)OCC2CC2)Cl
Canonical_SMILES	CC(O/C(=Nc1ccc(c(c1)C(=O)OCC1CC1)Cl)/S)C
InChI	1/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)/f/h21H
InChI_3D	1S/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)
AuxInfo	1/1/N:12,13,9,10,1,2,3,14,15,11,5,4,6,7,8,21,16,17,18,19,20/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s9;s9s10;;;s11;s12s13;s5w8;d7;s7s14;s8s15;s8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;.866,-1.5,0;4.7659,3.5992,0;5.111,4.5377,0;4.1236,4.3681,0;3.0981,-.634,0;2.0981,-2.366,0;2.6054,3.4976,0;2.5981,-1.5,0;0,-1,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7321,-1,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.1981,3.3479,0;4.4435,3.217,0;5.113,5.0377,0;5.6031,4.4491,0;3.9543,4.8386,0;3.5311,-.884,0;2.6651,-.384,0;3.3481,-.201,0;1.6651,-2.116,0;2.5311,-2.616,0;1.8481,-2.799,0;2.8542,3.0638,0;2.3567,3.9313,0;3.0311,-1.75,0;.433,-2.75,0;
Duplicates	CHEMBL100845_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100845_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100845_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100845_t0.sdf