CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179833_s0 (95762)

Formula C₁₄H₂₂O

MW 206.33

InChIKey NHJSLVJXXDHDRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.8565

PSA 9.23

MR 65.099

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.41866

PM7_Total_Energy_ev -2311.81698

PM7_Electronic_Energy_ev -17153.37658

PM7_Dipole_Debye 1.24098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 240.38

PM7_COSMO_Volue_cubic_ang 289.33

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 9.978

PM7_Global_Hardness_ev 4.989

PM7_Global_Softness_ev 0.20044097013429546

PM7_Chemical_Potential_ev -4.177

PM7_Electronigativity_ev 4.177

PM7_Back_Donation_Energy_ev -1.24725

PM7_Electrophilicity_ev 1.7485797755061134

OPENEYE_Name (2~{R},5~{S})-10-ethyl-2,6,6-trimethyl-1-oxaspiro[4.5]deca-3,9-diene

SMILES C1=CC2(C(=CCCC2(C)C)CC)OC1C

Canonical_SMILES CCC1=CCCC([C@]21C=C[C@H](O2)C)(C)C

InChI 1/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3

InChI_3D 1S/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3/t11-,14-/m1/s1

AuxInfo 1/0/N:13,10,11,12,14,5,3,1,6,2,7,4,9,8,15/E:(3,4)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s5;s1;s2s4;s6s8;s7;s9;s9;;s4s13;s7s8;s1;s2;s3;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.575,-.5016,0;2.617,-.8182,0;.5073,-.869,0;1.5163,-.869,0;;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;1.5163,.8746,0;5.3113,.3331,0;1.2146,2.5984,0;2.4568,1.2143,0;2.8866,-3.2533,0;2.3883,-2.3863,0;2.6088,.8144,0;3.981,-.7935,0;2.4649,-1.2945,0;.2583,-1.3026,0;-.3822,-.3224,0;-.3831,.3213,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;2.287,1.6845,0;2.6267,.744,0;2.9271,1.3841,0;3.3201,-3.0041,0;3.1358,-3.6868,0;2.4531,-3.5024,0;2.8218,-2.1371,0;1.9548,-2.6354,0;

Duplicates ChEBI179833_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179833_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179833_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179833_s0.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	NHJSLVJXXDHDRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.8565
PSA	9.23
MR	65.099
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.41866
PM7_Total_Energy_ev	-2311.81698
PM7_Electronic_Energy_ev	-17153.37658
PM7_Dipole_Debye	1.24098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	240.38
PM7_COSMO_Volue_cubic_ang	289.33
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	9.978
PM7_Global_Hardness_ev	4.989
PM7_Global_Softness_ev	0.20044097013429546
PM7_Chemical_Potential_ev	-4.177
PM7_Electronigativity_ev	4.177
PM7_Back_Donation_Energy_ev	-1.24725
PM7_Electrophilicity_ev	1.7485797755061134
OPENEYE_Name	(2~{R},5~{S})-10-ethyl-2,6,6-trimethyl-1-oxaspiro[4.5]deca-3,9-diene
SMILES	C1=CC2(C(=CCCC2(C)C)CC)OC1C
Canonical_SMILES	CCC1=CCCC([C@]21C=C[C@H](O2)C)(C)C
InChI	1/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3
InChI_3D	1S/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3/t11-,14-/m1/s1
AuxInfo	1/0/N:13,10,11,12,14,5,3,1,6,2,7,4,9,8,15/E:(3,4)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s5;s1;s2s4;s6s8;s7;s9;s9;;s4s13;s7s8;s1;s2;s3;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.575,-.5016,0;2.617,-.8182,0;.5073,-.869,0;1.5163,-.869,0;;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;1.5163,.8746,0;5.3113,.3331,0;1.2146,2.5984,0;2.4568,1.2143,0;2.8866,-3.2533,0;2.3883,-2.3863,0;2.6088,.8144,0;3.981,-.7935,0;2.4649,-1.2945,0;.2583,-1.3026,0;-.3822,-.3224,0;-.3831,.3213,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;2.287,1.6845,0;2.6267,.744,0;2.9271,1.3841,0;3.3201,-3.0041,0;3.1358,-3.6868,0;2.4531,-3.5024,0;2.8218,-2.1371,0;1.9548,-2.6354,0;
Duplicates	ChEBI179833_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179833_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179833_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179833_s0.sdf