CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9164 (4131)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey BOEUJLMNWCJKHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.67

PSA 40.46

MR 71.1066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.34028

PM7_Total_Energy_ev -2756.17862

PM7_Electronic_Energy_ev -18952.25751

PM7_Dipole_Debye 1.83289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 294.7

PM7_COSMO_Volue_cubic_ang 325.72

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 1.7078078962875662

OPENEYE_Name (~{E})-5-[(1~{R},6~{S},7~{R})-3-(hydroxymethyl)-7-methyl-7-bicyclo[4.1.0]hept-2-enyl]-2-methyl-pent-2-en-1-ol

SMILES C1=C(CCC2C1C2(C)CCC=C(C)CO)CO

Canonical_SMILES OC/C(=CCC[C@]1(C)[C@@H]2[C@H]1C=C(CC2)CO)/C

InChI 1/C15H24O2/c1-11(9-16)4-3-7-15(2)13-6-5-12(10-17)8-14(13)15/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3

InChI_3D 1S/C15H24O2/c1-11(9-16)4-3-7-15(2)13-6-5-12(10-17)8-14(13)15/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3/b11-4+/t13-,14+,15+/m0/s1

AuxInfo 1/0/N:10,11,13,3,5,6,15,1,14,12,4,2,8,7,9,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s5;s1;s6s7;s7s8;s4;s9;s2;s3;s4;s9s13;s12;s14;s1;s3;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.8675,-.4975,0;;5.0123,-2.3678,0;4.6703,-3.3075,0;0,1.0052,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;2.6018,.5048,0;5.3132,-4.0735,0;3.7266,1.8454,0;-.8653,-.5013,0;4.3695,-1.6018,0;3.6855,-3.4812,0;3.7267,-.8358,0;-1.7306,-1.0025,0;2.7007,-3.6549,0;.8684,-.9975,0;5.5047,-2.281,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9852,-.4286,0;1.9863,1.4375,0;5.6962,-3.7521,0;4.9301,-4.3949,0;5.6346,-4.4565,0;3.3436,2.1668,0;4.1097,1.524,0;4.048,2.2284,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9865,-1.9232,0;4.7525,-1.2804,0;3.7724,-3.9736,0;3.5987,-2.9888,0;4.1097,-.5143,0;3.3437,-1.1572,0;-1.7299,-1.5025,0;2.5297,-4.1247,0;

Duplicates ChEBI9164

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9164.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	BOEUJLMNWCJKHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.67
PSA	40.46
MR	71.1066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.34028
PM7_Total_Energy_ev	-2756.17862
PM7_Electronic_Energy_ev	-18952.25751
PM7_Dipole_Debye	1.83289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	294.7
PM7_COSMO_Volue_cubic_ang	325.72
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	1.7078078962875662
OPENEYE_Name	(~{E})-5-[(1~{R},6~{S},7~{R})-3-(hydroxymethyl)-7-methyl-7-bicyclo[4.1.0]hept-2-enyl]-2-methyl-pent-2-en-1-ol
SMILES	C1=C(CCC2C1C2(C)CCC=C(C)CO)CO
Canonical_SMILES	OC/C(=CCC[C@]1(C)[C@@H]2[C@H]1C=C(CC2)CO)/C
InChI	1/C15H24O2/c1-11(9-16)4-3-7-15(2)13-6-5-12(10-17)8-14(13)15/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3
InChI_3D	1S/C15H24O2/c1-11(9-16)4-3-7-15(2)13-6-5-12(10-17)8-14(13)15/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3/b11-4+/t13-,14+,15+/m0/s1
AuxInfo	1/0/N:10,11,13,3,5,6,15,1,14,12,4,2,8,7,9,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s5;s1;s6s7;s7s8;s4;s9;s2;s3;s4;s9s13;s12;s14;s1;s3;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.8675,-.4975,0;;5.0123,-2.3678,0;4.6703,-3.3075,0;0,1.0052,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;2.6018,.5048,0;5.3132,-4.0735,0;3.7266,1.8454,0;-.8653,-.5013,0;4.3695,-1.6018,0;3.6855,-3.4812,0;3.7267,-.8358,0;-1.7306,-1.0025,0;2.7007,-3.6549,0;.8684,-.9975,0;5.5047,-2.281,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9852,-.4286,0;1.9863,1.4375,0;5.6962,-3.7521,0;4.9301,-4.3949,0;5.6346,-4.4565,0;3.3436,2.1668,0;4.1097,1.524,0;4.048,2.2284,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9865,-1.9232,0;4.7525,-1.2804,0;3.7724,-3.9736,0;3.5987,-2.9888,0;4.1097,-.5143,0;3.3437,-1.1572,0;-1.7299,-1.5025,0;2.5297,-4.1247,0;
Duplicates	ChEBI9164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9164.sdf