CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11219 (9071)

Formula C₁₈H₂₂O

MW 254.37

InChIKey HEOCBCNFKCOKBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.4036

PSA 17.07

MR 80.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.8398

PM7_Total_Energy_ev -2803.16371

PM7_Electronic_Energy_ev -21402.5374

PM7_Dipole_Debye 3.70223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 290.11

PM7_COSMO_Volue_cubic_ang 341.1

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.4872670290658974

OPENEYE_Name (1~{S},3~{E},4~{R})-1,7,7-trimethyl-3-(p-tolylmethylene)norbornan-2-one

SMILES c1cc(ccc1C=C2C(=O)C3(CCC2C3(C)C)C)C

Canonical_SMILES Cc1ccc(cc1)/C=C1/C(=O)[C@@]2(C([C@H]1CC2)(C)C)C

InChI 1/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3

InChI_3D 1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11+/t15-,18+/m0/s1

AuxInfo 1/0/N:15,17,18,16,3,4,1,2,10,11,9,6,5,7,12,8,14,13,19/E:(2,3)(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5w7;;s10;s7s10;s8s11;s12s13;s6;s13;s14;s14;d8;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:2.3883,-2.3672,0;.6533,-2.3711,0;2.3905,-3.3724,0;.6555,-3.3763,0;1.5197,-1.8717,0;1.5241,-3.8821,0;;0,1.018,0;1.5175,-.8717,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;1.5263,-4.8821,0;-.8786,2.5322,0;.3452,1.1087,0;.9413,-.5662,0;.8675,1.5154,0;2.8204,-2.1157,0;.2201,-2.1214,0;2.8248,-3.6202,0;.2223,-3.6259,0;1.9499,-.6207,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;2.0263,-4.881,0;1.0263,-4.8832,0;1.5274,-5.3821,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.0402,1.5049,0;.6501,.7125,0;.7414,1.4137,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;

Duplicates DB11219

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11219.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11219.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11219.sdf

Formula	C₁₈H₂₂O
MW	254.37
InChIKey	HEOCBCNFKCOKBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.4036
PSA	17.07
MR	80.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.8398
PM7_Total_Energy_ev	-2803.16371
PM7_Electronic_Energy_ev	-21402.5374
PM7_Dipole_Debye	3.70223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	290.11
PM7_COSMO_Volue_cubic_ang	341.1
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.4872670290658974
OPENEYE_Name	(1~{S},3~{E},4~{R})-1,7,7-trimethyl-3-(p-tolylmethylene)norbornan-2-one
SMILES	c1cc(ccc1C=C2C(=O)C3(CCC2C3(C)C)C)C
Canonical_SMILES	Cc1ccc(cc1)/C=C1/C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
InChI	1/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3
InChI_3D	1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11+/t15-,18+/m0/s1
AuxInfo	1/0/N:15,17,18,16,3,4,1,2,10,11,9,6,5,7,12,8,14,13,19/E:(2,3)(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5w7;;s10;s7s10;s8s11;s12s13;s6;s13;s14;s14;d8;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:2.3883,-2.3672,0;.6533,-2.3711,0;2.3905,-3.3724,0;.6555,-3.3763,0;1.5197,-1.8717,0;1.5241,-3.8821,0;;0,1.018,0;1.5175,-.8717,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;1.5263,-4.8821,0;-.8786,2.5322,0;.3452,1.1087,0;.9413,-.5662,0;.8675,1.5154,0;2.8204,-2.1157,0;.2201,-2.1214,0;2.8248,-3.6202,0;.2223,-3.6259,0;1.9499,-.6207,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;2.0263,-4.881,0;1.0263,-4.8832,0;1.5274,-5.3821,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.0402,1.5049,0;.6501,.7125,0;.7414,1.4137,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;
Duplicates	DB11219
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11219.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11219.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11219.sdf