CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179834_s0 (95763)

Formula C₁₄H₂₂O

MW 206.33

InChIKey QQLMXACDDRGTPU-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 1

Chiral_Centers 3

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 3.32

logP 3.7124

PSA 9.23

MR 65.359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.30737

PM7_Total_Energy_ev -2311.88348

PM7_Electronic_Energy_ev -16714.9576

PM7_Dipole_Debye 1.48777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 253.28

PM7_COSMO_Volue_cubic_ang 288.88

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 10.098

PM7_Global_Hardness_ev 5.049

PM7_Global_Softness_ev 0.19805902158843336

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.26225

PM7_Electrophilicity_ev 1.7369126559714796

OPENEYE_Name (2~{R},5~{R},6~{R})-6-isopropyl-2,9-dimethyl-1-oxaspiro[4.5]deca-3,9-diene

SMILES C1=CC2(C=C(CCC2C(C)C)C)OC1C

Canonical_SMILES CC1=C[C@]2([C@H](CC1)C(C)C)C=C[C@H](O2)C

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

InChI_3D 1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3/t12-,13-,14+/m1/s1

AuxInfo 1/0/N:12,13,10,11,5,6,1,2,3,14,4,7,8,9,15/E:(1,2)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s5;s1;s6;s2s3s8;s4;s7;;;s8s12s13;s7s9;s1;s2;s3;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:3.575,-.5016,0;2.617,-.8182,0;1.5163,-.869,0;.5073,-.869,0;;.5073,.8746,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;.0094,-1.7362,0;5.3113,.3331,0;2.1996,2.7708,0;1.0421,3.5834,0;1.2146,2.5984,0;2.6088,.8144,0;3.981,-.7935,0;2.4649,-1.2945,0;1.7655,-1.3025,0;-.3822,-.3224,0;-.3831,.3213,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;1.9866,1.0444,0;.443,-1.9852,0;-.4242,-1.4873,0;-.2396,-2.1698,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;2.1134,3.2633,0;2.2858,2.2783,0;2.6921,2.857,0;.5496,3.4972,0;1.5347,3.6696,0;.9559,4.0759,0;.7221,2.5122,0;

Duplicates ChEBI179834_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179834_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179834_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179834_s0.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	QQLMXACDDRGTPU-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	1
Chiral_Centers	3
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	3.32
logP	3.7124
PSA	9.23
MR	65.359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.30737
PM7_Total_Energy_ev	-2311.88348
PM7_Electronic_Energy_ev	-16714.9576
PM7_Dipole_Debye	1.48777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	253.28
PM7_COSMO_Volue_cubic_ang	288.88
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	10.098
PM7_Global_Hardness_ev	5.049
PM7_Global_Softness_ev	0.19805902158843336
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.26225
PM7_Electrophilicity_ev	1.7369126559714796
OPENEYE_Name	(2~{R},5~{R},6~{R})-6-isopropyl-2,9-dimethyl-1-oxaspiro[4.5]deca-3,9-diene
SMILES	C1=CC2(C=C(CCC2C(C)C)C)OC1C
Canonical_SMILES	CC1=C[C@]2([C@H](CC1)C(C)C)C=C[C@H](O2)C
InChI	1/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3
InChI_3D	1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3/t12-,13-,14+/m1/s1
AuxInfo	1/0/N:12,13,10,11,5,6,1,2,3,14,4,7,8,9,15/E:(1,2)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s5;s1;s6;s2s3s8;s4;s7;;;s8s12s13;s7s9;s1;s2;s3;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:3.575,-.5016,0;2.617,-.8182,0;1.5163,-.869,0;.5073,-.869,0;;.5073,.8746,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;.0094,-1.7362,0;5.3113,.3331,0;2.1996,2.7708,0;1.0421,3.5834,0;1.2146,2.5984,0;2.6088,.8144,0;3.981,-.7935,0;2.4649,-1.2945,0;1.7655,-1.3025,0;-.3822,-.3224,0;-.3831,.3213,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;1.9866,1.0444,0;.443,-1.9852,0;-.4242,-1.4873,0;-.2396,-2.1698,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;2.1134,3.2633,0;2.2858,2.2783,0;2.6921,2.857,0;.5496,3.4972,0;1.5347,3.6696,0;.9559,4.0759,0;.7221,2.5122,0;
Duplicates	ChEBI179834_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179834_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179834_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179834_s0.sdf