CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6401_t0 (2797)

Formula C₁₅H₂₆O

MW 222.37

InChIKey AYXPYQRXGNDJFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.4657

PSA 20.23

MR 68.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.75016

PM7_Total_Energy_ev -2489.12277

PM7_Electronic_Energy_ev -19723.5215

PM7_Dipole_Debye 1.96614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev 2.703

PM7_COSMO_Area_square_ang 255.9

PM7_COSMO_Volue_cubic_ang 313.62

PM7_Electron_Affinity_ev -2.703

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 12.605

PM7_Global_Hardness_ev 6.3025

PM7_Global_Softness_ev 0.15866719555731854

PM7_Chemical_Potential_ev -3.5995

PM7_Electronigativity_ev 3.5995

PM7_Back_Donation_Energy_ev -1.575625

PM7_Electrophilicity_ev 1.0278778460928204

OPENEYE_Name (1~{a}~{R},4~{R},4~{a}~{S},7~{R},7~{a}~{S},7~{b}~{S})-1,1,4,7-tetramethyl-2,3,4~{a},5,6,7,7~{a},7~{b}-octahydro-1~{a}~{H}-cyclopropa[e]azulen-4-ol

SMILES C1CC(C2C1C(CCC3C2C3(C)C)(C)O)C

Canonical_SMILES C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O

InChI 1/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3

InChI_3D 1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1

AuxInfo 1/0/N:12,13,14,15,3,1,2,4,9,6,5,7,8,10,11,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s1;s6;s5s7;s3s7;s5s8;s4s6;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;3.2379,.2014,0;-.309,-.9511,0;2.5469,.9242,0;3.1037,-.7895,0;1,0,0;1.309,-.9511,0;2.2453,-1.3024,0;.5,-1.5388,0;3.1187,-1.7894,0;1.5509,.8346,0;1.1691,-2.282,0;4.8464,-2.0675,0;2.7907,-2.7341,0;1.6851,1.8255,0;-.0875,1.4495,0;-.4891,.104,0;.0523,.4973,0;3.5134,.6187,0;3.7061,.0257,0;-.559,-1.3841,0;-.7658,-.7477,0;2.3924,1.3997,0;2.9761,1.1807,0;3.6028,-.8194,0;1.4955,-.0671,0;.8335,-.7965,0;2.2004,-.8044,0;.1654,-1.9104,0;.7976,-2.6166,0;1.5037,-2.6536,0;1.5407,-1.9474,0;4.9259,-1.5738,0;4.767,-2.5611,0;5.3401,-2.1469,0;3.2631,-2.8981,0;2.3184,-2.5702,0;2.6268,-3.2065,0;1.1897,1.8926,0;2.1806,1.7584,0;1.7522,2.321,0;-.1694,1.9427,0;

Duplicates ChEBI6401_t0;ChEBI6401_t1;ChEBI156228_t0;ChEBI156228_t1;ChEBI167415_t0;ChEBI167415_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6401_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6401_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6401_t0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	AYXPYQRXGNDJFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.4657
PSA	20.23
MR	68.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.75016
PM7_Total_Energy_ev	-2489.12277
PM7_Electronic_Energy_ev	-19723.5215
PM7_Dipole_Debye	1.96614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	2.703
PM7_COSMO_Area_square_ang	255.9
PM7_COSMO_Volue_cubic_ang	313.62
PM7_Electron_Affinity_ev	-2.703
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	12.605
PM7_Global_Hardness_ev	6.3025
PM7_Global_Softness_ev	0.15866719555731854
PM7_Chemical_Potential_ev	-3.5995
PM7_Electronigativity_ev	3.5995
PM7_Back_Donation_Energy_ev	-1.575625
PM7_Electrophilicity_ev	1.0278778460928204
OPENEYE_Name	(1~{a}~{R},4~{R},4~{a}~{S},7~{R},7~{a}~{S},7~{b}~{S})-1,1,4,7-tetramethyl-2,3,4~{a},5,6,7,7~{a},7~{b}-octahydro-1~{a}~{H}-cyclopropa[e]azulen-4-ol
SMILES	C1CC(C2C1C(CCC3C2C3(C)C)(C)O)C
Canonical_SMILES	C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O
InChI	1/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3
InChI_3D	1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1
AuxInfo	1/0/N:12,13,14,15,3,1,2,4,9,6,5,7,8,10,11,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s1;s6;s5s7;s3s7;s5s8;s4s6;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;3.2379,.2014,0;-.309,-.9511,0;2.5469,.9242,0;3.1037,-.7895,0;1,0,0;1.309,-.9511,0;2.2453,-1.3024,0;.5,-1.5388,0;3.1187,-1.7894,0;1.5509,.8346,0;1.1691,-2.282,0;4.8464,-2.0675,0;2.7907,-2.7341,0;1.6851,1.8255,0;-.0875,1.4495,0;-.4891,.104,0;.0523,.4973,0;3.5134,.6187,0;3.7061,.0257,0;-.559,-1.3841,0;-.7658,-.7477,0;2.3924,1.3997,0;2.9761,1.1807,0;3.6028,-.8194,0;1.4955,-.0671,0;.8335,-.7965,0;2.2004,-.8044,0;.1654,-1.9104,0;.7976,-2.6166,0;1.5037,-2.6536,0;1.5407,-1.9474,0;4.9259,-1.5738,0;4.767,-2.5611,0;5.3401,-2.1469,0;3.2631,-2.8981,0;2.3184,-2.5702,0;2.6268,-3.2065,0;1.1897,1.8926,0;2.1806,1.7584,0;1.7522,2.321,0;-.1694,1.9427,0;
Duplicates	ChEBI6401_t0;ChEBI6401_t1;ChEBI156228_t0;ChEBI156228_t1;ChEBI167415_t0;ChEBI167415_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6401_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6401_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6401_t0.sdf