CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31411_s0 (9393)

Formula C₁₆H₁₉ClO₂

MW 278.78

InChIKey OIRAEJWYWSAQNG-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.5021

PSA 37.3

MR 77.5428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.80548

PM7_Total_Energy_ev -3080.4272

PM7_Electronic_Energy_ev -21721.94026

PM7_Dipole_Debye 3.48453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 295.29

PM7_COSMO_Volue_cubic_ang 334.22

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.4892187328879642

OPENEYE_Name (1~{S})-6-chloro-5-cyclohexyl-indane-1-carboxylic acid

SMILES c1c2c(cc(c1C3CCCCC3)Cl)C(CC2)C(=O)O

Canonical_SMILES OC(=O)[C@H]1CCc2c1cc(Cl)c(c2)C1CCCCC1

InChI 1/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)/t12-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,8,9,1,2,16,3,15,5,4,6,7,19,17,18/E:(2,3)(4,5)(18,19)/F:10,11,12,13,14,8,9,1,2,16,3,15,5,4,6,7,19,18,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s8;;s10;s10;s11;s12;s5s7s9;s4s13s14;d7;s7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;;1.736,-1.0071,0;0,-1.0058,0;4.2093,-2.1935,0;2.6938,.311,0;3.2858,-.5036,0;-2.2075,2.7591,0;-1.222,2.5892,0;-2.8518,1.9943,0;-.8773,1.645,0;-2.5071,1.05,0;2.6938,-1.3184,0;-1.5181,.8706,0;4.2093,-3.1935,0;5.0754,-1.6935,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-2.6405,3.0091,0;-2.0374,3.2293,0;-1.2234,3.0892,0;-.7297,2.677,0;-3.2848,1.7443,0;-3.1728,2.3776,0;-.445,1.8962,0;-.554,1.2635,0;-2.5086,.55,0;-2.9996,.9637,0;2.4904,-1.7752,0;-1.6896,.4009,0;5.5084,-1.9435,0;

Duplicates ChEBI31411_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31411_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31411_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31411_s0.sdf

Formula	C₁₆H₁₉ClO₂
MW	278.78
InChIKey	OIRAEJWYWSAQNG-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.5021
PSA	37.3
MR	77.5428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.80548
PM7_Total_Energy_ev	-3080.4272
PM7_Electronic_Energy_ev	-21721.94026
PM7_Dipole_Debye	3.48453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	295.29
PM7_COSMO_Volue_cubic_ang	334.22
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.4892187328879642
OPENEYE_Name	(1~{S})-6-chloro-5-cyclohexyl-indane-1-carboxylic acid
SMILES	c1c2c(cc(c1C3CCCCC3)Cl)C(CC2)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1CCc2c1cc(Cl)c(c2)C1CCCCC1
InChI	1/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)/t12-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,8,9,1,2,16,3,15,5,4,6,7,19,17,18/E:(2,3)(4,5)(18,19)/F:10,11,12,13,14,8,9,1,2,16,3,15,5,4,6,7,19,18,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s8;;s10;s10;s11;s12;s5s7s9;s4s13s14;d7;s7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;;1.736,-1.0071,0;0,-1.0058,0;4.2093,-2.1935,0;2.6938,.311,0;3.2858,-.5036,0;-2.2075,2.7591,0;-1.222,2.5892,0;-2.8518,1.9943,0;-.8773,1.645,0;-2.5071,1.05,0;2.6938,-1.3184,0;-1.5181,.8706,0;4.2093,-3.1935,0;5.0754,-1.6935,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-2.6405,3.0091,0;-2.0374,3.2293,0;-1.2234,3.0892,0;-.7297,2.677,0;-3.2848,1.7443,0;-3.1728,2.3776,0;-.445,1.8962,0;-.554,1.2635,0;-2.5086,.55,0;-2.9996,.9637,0;2.4904,-1.7752,0;-1.6896,.4009,0;5.5084,-1.9435,0;
Duplicates	ChEBI31411_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31411_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31411_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31411_s0.sdf