CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107878_s0_t0 (8434)

Formula C₁₂H₁₈ClNO₃

MW 259.73

InChIKey XYIXITXUJORHQI-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.6798

PSA 80.39

MR 64.4132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.60218

PM7_Total_Energy_ev -3057.47506

PM7_Electronic_Energy_ev -21463.51742

PM7_Dipole_Debye 4.47912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.246

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 248.01

PM7_COSMO_Volue_cubic_ang 295.31

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 10.246

PM7_Energy_Gap_ev 10.067

PM7_Global_Hardness_ev 5.0335

PM7_Global_Softness_ev 0.19866891824774013

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -1.258375

PM7_Electrophilicity_ev 2.698932775404788

OPENEYE_Name (2~{S},4~{R},4~{a}~{R},8~{a}~{S})-4-chloro-4~{a}-hydroxy-8~{a}-methyl-3-oxo-decalin-2-carboxamide

SMILES C1(=O)C(CC2(CCCCC2(C1Cl)O)C)C(=O)N

Canonical_SMILES NC(=O)[C@H]1C[C@]2(C)CCCC[C@@]2([C@H](C1=O)Cl)O

InChI 1/C12H18ClNO3/c1-11-4-2-3-5-12(11,17)9(13)8(15)7(6-11)10(14)16/h7,9,17H,2-6H2,1H3,(H2,14,16)/f/h14H2

InChI_3D 1S/C12H18ClNO3/c1-11-4-2-3-5-12(11,17)9(13)8(15)7(6-11)10(14)16/h7,9,17H,2-6H2,1H3,(H2,14,16)/t7-,9-,11-,12-/m0/s1

AuxInfo 1/1/N:12,3,4,5,6,7,8,1,9,2,10,11,17,13,14,15,16/F:m/rA:35cCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s1s2s7;s1;s5s7;s6s9s10;s10;s2;d1;d2;s11;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s16;/rC:-3.4748,-.0022,0;-4.0797,2.6456,0;-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-2.6069,-.5,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6061,.5054,0;-5.0651,2.8155,0;-4.3401,-.5034,0;-3.4398,3.4142,0;-.8723,.4989,0;-3.2491,-1.2665,0;.1697,1.4755,0;.4912,.9192,0;.4924,.087,0;.1707,-.4699,0;-1.1965,1.892,0;-.5528,1.8937,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.967,.9157,0;-2.286,-.8835,0;-2.3571,.0719,0;-2.8552,.939,0;-3.0397,.2564,0;-5.238,3.2847,0;-5.3851,2.4312,0;-.439,.2495,0;

Duplicates CHEMBL107878_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107878_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107878_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107878_s0_t0.sdf

Formula	C₁₂H₁₈ClNO₃
MW	259.73
InChIKey	XYIXITXUJORHQI-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.6798
PSA	80.39
MR	64.4132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.60218
PM7_Total_Energy_ev	-3057.47506
PM7_Electronic_Energy_ev	-21463.51742
PM7_Dipole_Debye	4.47912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.246
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	248.01
PM7_COSMO_Volue_cubic_ang	295.31
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	10.246
PM7_Energy_Gap_ev	10.067
PM7_Global_Hardness_ev	5.0335
PM7_Global_Softness_ev	0.19866891824774013
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-1.258375
PM7_Electrophilicity_ev	2.698932775404788
OPENEYE_Name	(2~{S},4~{R},4~{a}~{R},8~{a}~{S})-4-chloro-4~{a}-hydroxy-8~{a}-methyl-3-oxo-decalin-2-carboxamide
SMILES	C1(=O)C(CC2(CCCCC2(C1Cl)O)C)C(=O)N
Canonical_SMILES	NC(=O)[C@H]1C[C@]2(C)CCCC[C@@]2([C@H](C1=O)Cl)O
InChI	1/C12H18ClNO3/c1-11-4-2-3-5-12(11,17)9(13)8(15)7(6-11)10(14)16/h7,9,17H,2-6H2,1H3,(H2,14,16)/f/h14H2
InChI_3D	1S/C12H18ClNO3/c1-11-4-2-3-5-12(11,17)9(13)8(15)7(6-11)10(14)16/h7,9,17H,2-6H2,1H3,(H2,14,16)/t7-,9-,11-,12-/m0/s1
AuxInfo	1/1/N:12,3,4,5,6,7,8,1,9,2,10,11,17,13,14,15,16/F:m/rA:35cCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s1s2s7;s1;s5s7;s6s9s10;s10;s2;d1;d2;s11;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s16;/rC:-3.4748,-.0022,0;-4.0797,2.6456,0;-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-2.6069,-.5,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6061,.5054,0;-5.0651,2.8155,0;-4.3401,-.5034,0;-3.4398,3.4142,0;-.8723,.4989,0;-3.2491,-1.2665,0;.1697,1.4755,0;.4912,.9192,0;.4924,.087,0;.1707,-.4699,0;-1.1965,1.892,0;-.5528,1.8937,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.967,.9157,0;-2.286,-.8835,0;-2.3571,.0719,0;-2.8552,.939,0;-3.0397,.2564,0;-5.238,3.2847,0;-5.3851,2.4312,0;-.439,.2495,0;
Duplicates	CHEMBL107878_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107878_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107878_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107878_s0_t0.sdf