CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6348 (2761)

Formula C₁₆H₂₀O₃

MW 260.33

InChIKey VMEKKHYIQYOLHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.8332

PSA 46.53

MR 76.1228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.22789

PM7_Total_Energy_ev -3121.13741

PM7_Electronic_Energy_ev -22426.66606

PM7_Dipole_Debye 3.72427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 292.46

PM7_COSMO_Volue_cubic_ang 331.92

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.872250802271044

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

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

Canonical_SMILES COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C

InChI 1/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3

InChI_3D 1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1

AuxInfo 1/0/N:13,14,11,12,15,1,7,2,16,5,8,3,4,6,9,10,17,18,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;s4s9;s5;s10;;;;s8s13s14;d9;s10;s6s15;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;-1.5143,-.8772,0;1.9555,2.276,0;1.6037,-1.4988,0;2.6036,-2.4989,0;-1.732,1.0007,0;2.6037,-1.4989,0;4.3394,1.5081,0;3.724,2.8547,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;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;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;3.1037,-1.499,0;4.2166,2.7686,0;

Duplicates ChEBI6348;ChEBI172504_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6348.sdf

Formula	C₁₆H₂₀O₃
MW	260.33
InChIKey	VMEKKHYIQYOLHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.8332
PSA	46.53
MR	76.1228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.22789
PM7_Total_Energy_ev	-3121.13741
PM7_Electronic_Energy_ev	-22426.66606
PM7_Dipole_Debye	3.72427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	292.46
PM7_COSMO_Volue_cubic_ang	331.92
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.872250802271044
OPENEYE_Name	(1~{R})-1-hydroxy-4-isopropyl-7-methoxy-1,6-dimethyl-naphthalen-2-one
SMILES	c1c2c(cc(c1C)OC)C(C(=O)C=C2C(C)C)(C)O
Canonical_SMILES	COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C
InChI	1/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3
InChI_3D	1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1
AuxInfo	1/0/N:13,14,11,12,15,1,7,2,16,5,8,3,4,6,9,10,17,18,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;s4s9;s5;s10;;;;s8s13s14;d9;s10;s6s15;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;-1.5143,-.8772,0;1.9555,2.276,0;1.6037,-1.4988,0;2.6036,-2.4989,0;-1.732,1.0007,0;2.6037,-1.4989,0;4.3394,1.5081,0;3.724,2.8547,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;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;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;3.1037,-1.499,0;4.2166,2.7686,0;
Duplicates	ChEBI6348;ChEBI172504_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6348.sdf