CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4001 (1618)

Formula C₁₅H₂₆O

MW 222.37

InChIKey JUXDFQMZOFALSA-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 2

Unbranched_Chain 1

Chiral_Centers 4

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 4.32

logP 3.7539

PSA 20.23

MR 68.2968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.48754

PM7_Total_Energy_ev -2489.27921

PM7_Electronic_Energy_ev -20032.93353

PM7_Dipole_Debye 1.57837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev 2.466

PM7_COSMO_Area_square_ang 247.71

PM7_COSMO_Volue_cubic_ang 308.86

PM7_Electron_Affinity_ev -2.466

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 12.151

PM7_Global_Hardness_ev 6.0755

PM7_Global_Softness_ev 0.16459550654267138

PM7_Chemical_Potential_ev -3.6095

PM7_Electronigativity_ev 3.6095

PM7_Back_Donation_Energy_ev -1.518875

PM7_Electrophilicity_ev 1.0722154760925027

OPENEYE_Name 2-[(1~{a}~{R},3~{a}~{R},7~{S},7~{a}~{R})-3~{a},7-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-cyclopropa[i]inden-1~{a}-yl]propan-2-ol

SMILES C1CC(C23CC2(CCC3(C1)C)C(C)(C)O)C

Canonical_SMILES C[C@H]1CCC[C@]2([C@]31C[C@@]3(CC2)C(O)(C)C)C

InChI 1/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3

InChI_3D 1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1

AuxInfo 1/0/N:11,13,14,12,1,2,3,4,5,6,7,15,9,10,8,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s2;s6s7;s3s4s8;s5s6s8;s7;s9;;;s10s13s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:;-.5,.866,0;1,0,0;2.4781,1.0739,0;2.5827,2.0685,0;.691,2.6831,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1.6691,2.4752,0;-1.6445,2.3306,0;2.5286,-.5498,0;1.2589,4.4486,0;2.5189,5.0906,0;2.2099,4.1395,0;3.161,3.8305,0;.0868,-.4924,0;-.4698,-.171,0;-.883,.5446,0;-.883,1.1874,0;1.4698,-.171,0;.9132,-.4924,0;2.9781,1.0739,0;2.5304,.5767,0;2.7372,2.544,0;3.0718,1.9645,0;.1958,2.6135,0;.7084,3.1828,0;.0868,2.2245,0;-1.8155,1.8607,0;-2.1143,2.5016,0;-1.4735,2.8004,0;2.1241,-.8436,0;2.9331,-.2559,0;2.8225,-.9543,0;1.1043,3.973,0;1.4134,4.9241,0;.7833,4.6031,0;2.0434,5.2451,0;2.9945,4.9361,0;2.6734,5.5661,0;3.5325,4.1651,0;

Duplicates ChEBI4001

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4001.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	JUXDFQMZOFALSA-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	2
Unbranched_Chain	1
Chiral_Centers	4
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	4.32
logP	3.7539
PSA	20.23
MR	68.2968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.48754
PM7_Total_Energy_ev	-2489.27921
PM7_Electronic_Energy_ev	-20032.93353
PM7_Dipole_Debye	1.57837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	2.466
PM7_COSMO_Area_square_ang	247.71
PM7_COSMO_Volue_cubic_ang	308.86
PM7_Electron_Affinity_ev	-2.466
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	12.151
PM7_Global_Hardness_ev	6.0755
PM7_Global_Softness_ev	0.16459550654267138
PM7_Chemical_Potential_ev	-3.6095
PM7_Electronigativity_ev	3.6095
PM7_Back_Donation_Energy_ev	-1.518875
PM7_Electrophilicity_ev	1.0722154760925027
OPENEYE_Name	2-[(1~{a}~{R},3~{a}~{R},7~{S},7~{a}~{R})-3~{a},7-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-cyclopropa[i]inden-1~{a}-yl]propan-2-ol
SMILES	C1CC(C23CC2(CCC3(C1)C)C(C)(C)O)C
Canonical_SMILES	C[C@H]1CCC[C@]2([C@]31C[C@@]3(CC2)C(O)(C)C)C
InChI	1/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3
InChI_3D	1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1
AuxInfo	1/0/N:11,13,14,12,1,2,3,4,5,6,7,15,9,10,8,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s2;s6s7;s3s4s8;s5s6s8;s7;s9;;;s10s13s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:;-.5,.866,0;1,0,0;2.4781,1.0739,0;2.5827,2.0685,0;.691,2.6831,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1.6691,2.4752,0;-1.6445,2.3306,0;2.5286,-.5498,0;1.2589,4.4486,0;2.5189,5.0906,0;2.2099,4.1395,0;3.161,3.8305,0;.0868,-.4924,0;-.4698,-.171,0;-.883,.5446,0;-.883,1.1874,0;1.4698,-.171,0;.9132,-.4924,0;2.9781,1.0739,0;2.5304,.5767,0;2.7372,2.544,0;3.0718,1.9645,0;.1958,2.6135,0;.7084,3.1828,0;.0868,2.2245,0;-1.8155,1.8607,0;-2.1143,2.5016,0;-1.4735,2.8004,0;2.1241,-.8436,0;2.9331,-.2559,0;2.8225,-.9543,0;1.1043,3.973,0;1.4134,4.9241,0;.7833,4.6031,0;2.0434,5.2451,0;2.9945,4.9361,0;2.6734,5.5661,0;3.5325,4.1651,0;
Duplicates	ChEBI4001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4001.sdf