CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00461 (478)

Formula C₁₅H₁₆O₂

MW 228.29

InChIKey BLXXJMDCKKHMKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.37

PSA 26.3

MR 70.027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.77898

PM7_Total_Energy_ev -2648.77943

PM7_Electronic_Energy_ev -16534.30254

PM7_Dipole_Debye 3.73547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 275.77

PM7_COSMO_Volue_cubic_ang 291.26

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.7597600469728603

OPENEYE_Name 4-(6-methoxy-2-naphthyl)butan-2-one

SMILES c1cc(cc2c1cc(cc2)OC)CCC(=O)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)CCC(=O)C

InChI 1/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3

AuxInfo 1/0/N:12,13,15,14,3,1,2,4,5,6,11,9,7,8,10,16,17/rA:33nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;s11;;s9;s11s14;d11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.5959,-1.5037,0;-2.5945,-2.5037,0;5.2056,1.0084,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-3.4627,-1.0049,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-3.0945,-2.5044,0;-2.0945,-2.503,0;-2.5938,-3.0037,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.48,-1.4351,0;-1.9812,-.5698,0;

Duplicates DB00461

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00461.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00461.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00461.sdf

Formula	C₁₅H₁₆O₂
MW	228.29
InChIKey	BLXXJMDCKKHMKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.37
PSA	26.3
MR	70.027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.77898
PM7_Total_Energy_ev	-2648.77943
PM7_Electronic_Energy_ev	-16534.30254
PM7_Dipole_Debye	3.73547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	275.77
PM7_COSMO_Volue_cubic_ang	291.26
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.7597600469728603
OPENEYE_Name	4-(6-methoxy-2-naphthyl)butan-2-one
SMILES	c1cc(cc2c1cc(cc2)OC)CCC(=O)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)CCC(=O)C
InChI	1/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
AuxInfo	1/0/N:12,13,15,14,3,1,2,4,5,6,11,9,7,8,10,16,17/rA:33nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;s11;;s9;s11s14;d11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.5959,-1.5037,0;-2.5945,-2.5037,0;5.2056,1.0084,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-3.4627,-1.0049,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-3.0945,-2.5044,0;-2.0945,-2.503,0;-2.5938,-3.0037,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.48,-1.4351,0;-1.9812,-.5698,0;
Duplicates	DB00461
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00461.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00461.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00461.sdf