CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192117_s0 (105779)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey ZVWRQSVBGORCLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 0.91

logP 2.4224

PSA 40.46

MR 68.7326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.51618

PM7_Total_Energy_ev -2729.08049

PM7_Electronic_Energy_ev -20075.01707

PM7_Dipole_Debye 3.44817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 266.14

PM7_COSMO_Volue_cubic_ang 314.43

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 9.992

PM7_Global_Hardness_ev 4.996

PM7_Global_Softness_ev 0.200160128102482

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -1.249

PM7_Electrophilicity_ev 1.80854693755004

OPENEYE_Name (1~{S},7~{a}~{R})-4-(hydroxymethyl)-2,2-dimethyl-6-methylene-spiro[1,3,7,7~{a}-tetrahydroindene-5,1'-cyclopropane]-1-ol

SMILES C12=C(C3(C(=C)CC1C(C(C2)(C)C)O)CC3)CO

Canonical_SMILES OCC1=C2CC([C@H]([C@@H]2CC(=C)C21CC2)O)(C)C

InChI 1/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3

InChI_3D 1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3/t10-,13+/m1/s1

AuxInfo 1/0/N:4,13,14,7,8,6,5,15,3,9,1,2,10,12,11,17,16/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;s7;s1s6;s9;s2s3s7s8;s5s10;s12;s12;s2;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-.5,-.866,0;1,-1.7321,0;1.875,-3.2476,0;-.309,.9511,0;1.5,-.866,0;-.866,-2.2321,0;0,-2.7321,0;1,0,0;1.309,.9511,0;0,-1.7321,0;.5,1.5388,0;-.671,2.8393,0;1.1691,2.282,0;-2.25,-.866,0;2.2226,.5443,0;-3.25,-.866,0;1.625,-3.6806,0;2.375,-3.2476,0;-.7658,.7477,0;-.559,1.3841,0;1.883,-.5446,0;1.883,-1.1874,0;-1.1874,-2.6151,0;-1.1874,-1.849,0;.4924,-2.8189,0;-.171,-3.2019,0;.75,-.433,0;1.559,1.3841,0;-1.0425,2.5048,0;-.2994,3.1739,0;-1.0055,3.2109,0;.7976,2.6166,0;1.5407,1.9474,0;1.5037,2.6536,0;-2.25,-1.366,0;-2.25,-.366,0;2.6271,.8382,0;-3.5,-1.299,0;

Duplicates ChEBI192117_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192117_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192117_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192117_s0.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	ZVWRQSVBGORCLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	0.91
logP	2.4224
PSA	40.46
MR	68.7326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.51618
PM7_Total_Energy_ev	-2729.08049
PM7_Electronic_Energy_ev	-20075.01707
PM7_Dipole_Debye	3.44817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	266.14
PM7_COSMO_Volue_cubic_ang	314.43
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	9.992
PM7_Global_Hardness_ev	4.996
PM7_Global_Softness_ev	0.200160128102482
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-1.249
PM7_Electrophilicity_ev	1.80854693755004
OPENEYE_Name	(1~{S},7~{a}~{R})-4-(hydroxymethyl)-2,2-dimethyl-6-methylene-spiro[1,3,7,7~{a}-tetrahydroindene-5,1'-cyclopropane]-1-ol
SMILES	C12=C(C3(C(=C)CC1C(C(C2)(C)C)O)CC3)CO
Canonical_SMILES	OCC1=C2CC([C@H]([C@@H]2CC(=C)C21CC2)O)(C)C
InChI	1/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3
InChI_3D	1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3/t10-,13+/m1/s1
AuxInfo	1/0/N:4,13,14,7,8,6,5,15,3,9,1,2,10,12,11,17,16/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;s7;s1s6;s9;s2s3s7s8;s5s10;s12;s12;s2;s10;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-.5,-.866,0;1,-1.7321,0;1.875,-3.2476,0;-.309,.9511,0;1.5,-.866,0;-.866,-2.2321,0;0,-2.7321,0;1,0,0;1.309,.9511,0;0,-1.7321,0;.5,1.5388,0;-.671,2.8393,0;1.1691,2.282,0;-2.25,-.866,0;2.2226,.5443,0;-3.25,-.866,0;1.625,-3.6806,0;2.375,-3.2476,0;-.7658,.7477,0;-.559,1.3841,0;1.883,-.5446,0;1.883,-1.1874,0;-1.1874,-2.6151,0;-1.1874,-1.849,0;.4924,-2.8189,0;-.171,-3.2019,0;.75,-.433,0;1.559,1.3841,0;-1.0425,2.5048,0;-.2994,3.1739,0;-1.0055,3.2109,0;.7976,2.6166,0;1.5407,1.9474,0;1.5037,2.6536,0;-2.25,-1.366,0;-2.25,-.366,0;2.6271,.8382,0;-3.5,-1.299,0;
Duplicates	ChEBI192117_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192117_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192117_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192117_s0.sdf