CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192431 (106045)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey JLCJSBOHWRDWQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.5302

PSA 57.53

MR 71.6538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.33349

PM7_Total_Energy_ev -2971.63458

PM7_Electronic_Energy_ev -20499.76498

PM7_Dipole_Debye 3.62231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 272.74

PM7_COSMO_Volue_cubic_ang 309.32

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 3.0282994150621496

OPENEYE_Name (1~{R})-1,7-dihydroxy-4-isopropyl-1,6-dimethyl-naphthalen-2-one

SMILES c1c2c(cc(c1C)O)C(C(=O)C=C2C(C)C)(C)O

Canonical_SMILES CC(C1=CC(=O)[C@](c2c1cc(C)c(c2)O)(C)O)C

InChI 1/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3

InChI_3D 1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:13,14,11,12,1,7,2,15,5,8,3,4,6,9,10,17,16,18/E:(1,2)/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;s4s9;s5;s10;;;s8s13s14;d9;s6;s10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;/rC:.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;1.6037,-1.4988,0;2.6036,-2.4989,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8675,1.5032,0;3.724,2.8547,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.6037,-.9988,0;1.6036,-1.9988,0;1.1037,-1.4987,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;3.1037,-1.499,0;-1.2998,1.2519,0;4.2166,2.7686,0;

Duplicates ChEBI192431

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192431.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192431.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192431.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	JLCJSBOHWRDWQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.5302
PSA	57.53
MR	71.6538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.33349
PM7_Total_Energy_ev	-2971.63458
PM7_Electronic_Energy_ev	-20499.76498
PM7_Dipole_Debye	3.62231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	272.74
PM7_COSMO_Volue_cubic_ang	309.32
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	3.0282994150621496
OPENEYE_Name	(1~{R})-1,7-dihydroxy-4-isopropyl-1,6-dimethyl-naphthalen-2-one
SMILES	c1c2c(cc(c1C)O)C(C(=O)C=C2C(C)C)(C)O
Canonical_SMILES	CC(C1=CC(=O)[C@](c2c1cc(C)c(c2)O)(C)O)C
InChI	1/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3
InChI_3D	1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:13,14,11,12,1,7,2,15,5,8,3,4,6,9,10,17,16,18/E:(1,2)/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;s4s9;s5;s10;;;s8s13s14;d9;s6;s10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;/rC:.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;1.6037,-1.4988,0;2.6036,-2.4989,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8675,1.5032,0;3.724,2.8547,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.6037,-.9988,0;1.6036,-1.9988,0;1.1037,-1.4987,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;3.1037,-1.499,0;-1.2998,1.2519,0;4.2166,2.7686,0;
Duplicates	ChEBI192431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192431.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192431.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192431.sdf