CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192352 (105990)

Formula C₁₄H₂₂O₃

MW 238.33

InChIKey WHNDWWLCEPISQJ-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 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.0814

PSA 60.69

MR 65.8594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.46136

PM7_Total_Energy_ev -2902.14128

PM7_Electronic_Energy_ev -20901.50027

PM7_Dipole_Debye 4.24788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.132

PM7_LUMO_Energy_ev 0.625

PM7_COSMO_Area_square_ang 262.55

PM7_COSMO_Volue_cubic_ang 308.46

PM7_Electron_Affinity_ev -0.625

PM7_Ionization_Energy_ev 10.132

PM7_Energy_Gap_ev 10.757

PM7_Global_Hardness_ev 5.3785

PM7_Global_Softness_ev 0.1859254438969973

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.344625

PM7_Electrophilicity_ev 2.100563563261132

OPENEYE_Name (1~{R},3~{S},5~{R},6~{R},8~{R},9~{R},10~{S})-3-isopropenyl-10-methyl-tricyclo[4.4.0.0^{1,5}]decane-3,8,9-triol

SMILES C=C(C1(CC2C3C2(C1)C(C(C(C3)O)O)C)O)C

Canonical_SMILES O[C@@H]1C[C@@H]2[C@@H]3[C@@]2([C@@H]([C@H]1O)C)C[C@](C3)(O)C(=C)C

InChI 1/C14H22O3/c1-7(2)13(17)5-10-9-4-11(15)12(16)8(3)14(9,10)6-13/h8-12,15-17H,1,4-6H2,2-3H3

InChI_3D 1S/C14H22O3/c1-7(2)13(17)5-10-9-4-11(15)12(16)8(3)14(9,10)6-13/h8-12,15-17H,1,4-6H2,2-3H3/t8-,9-,10-,11-,12-,13+,14-/m1/s1

AuxInfo 1/0/N:1,13,14,3,4,5,2,8,6,7,9,10,11,12,15,16,17/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4s6;;s3;s8s9;s2s4s5;s5s6s7s8;s2;s8;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;1,0,0;.7059,4.611,0;2.5441,2.2587,0;.9615,1.9223,0;1.375,3.8679,0;2.0441,3.1247,0;.0878,2.7089,0;-.2723,4.4031,0;-.5813,3.452,0;1.875,1.5155,0;1.066,2.9168,0;1.5,-.866,0;-1.3962,1.7815,0;-.3334,6.152,0;-2.1265,4.2736,0;3.2908,.4869,0;-.25,-.433,0;-.25,.433,0;1.1299,4.876,0;.5186,5.0746,0;2.8787,1.8871,0;2.9486,2.5526,0;.4724,2.0262,0;.8069,1.4468,0;1.7466,4.2024,0;2.4486,3.4186,0;.2751,2.2453,0;-.7674,4.4727,0;-.8891,3.058,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-1.1313,1.3575,0;-1.6612,2.2056,0;-1.8203,1.5166,0;-.7748,6.3868,0;-2.5505,4.0087,0;3.7476,.6903,0;

Duplicates ChEBI192352

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192352.sdf

Formula	C₁₄H₂₂O₃
MW	238.33
InChIKey	WHNDWWLCEPISQJ-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	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.0814
PSA	60.69
MR	65.8594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.46136
PM7_Total_Energy_ev	-2902.14128
PM7_Electronic_Energy_ev	-20901.50027
PM7_Dipole_Debye	4.24788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.132
PM7_LUMO_Energy_ev	0.625
PM7_COSMO_Area_square_ang	262.55
PM7_COSMO_Volue_cubic_ang	308.46
PM7_Electron_Affinity_ev	-0.625
PM7_Ionization_Energy_ev	10.132
PM7_Energy_Gap_ev	10.757
PM7_Global_Hardness_ev	5.3785
PM7_Global_Softness_ev	0.1859254438969973
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.344625
PM7_Electrophilicity_ev	2.100563563261132
OPENEYE_Name	(1~{R},3~{S},5~{R},6~{R},8~{R},9~{R},10~{S})-3-isopropenyl-10-methyl-tricyclo[4.4.0.0^{1,5}]decane-3,8,9-triol
SMILES	C=C(C1(CC2C3C2(C1)C(C(C(C3)O)O)C)O)C
Canonical_SMILES	O[C@@H]1C[C@@H]2[C@@H]3[C@@]2([C@@H]([C@H]1O)C)C[C@](C3)(O)C(=C)C
InChI	1/C14H22O3/c1-7(2)13(17)5-10-9-4-11(15)12(16)8(3)14(9,10)6-13/h8-12,15-17H,1,4-6H2,2-3H3
InChI_3D	1S/C14H22O3/c1-7(2)13(17)5-10-9-4-11(15)12(16)8(3)14(9,10)6-13/h8-12,15-17H,1,4-6H2,2-3H3/t8-,9-,10-,11-,12-,13+,14-/m1/s1
AuxInfo	1/0/N:1,13,14,3,4,5,2,8,6,7,9,10,11,12,15,16,17/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4s6;;s3;s8s9;s2s4s5;s5s6s7s8;s2;s8;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;1,0,0;.7059,4.611,0;2.5441,2.2587,0;.9615,1.9223,0;1.375,3.8679,0;2.0441,3.1247,0;.0878,2.7089,0;-.2723,4.4031,0;-.5813,3.452,0;1.875,1.5155,0;1.066,2.9168,0;1.5,-.866,0;-1.3962,1.7815,0;-.3334,6.152,0;-2.1265,4.2736,0;3.2908,.4869,0;-.25,-.433,0;-.25,.433,0;1.1299,4.876,0;.5186,5.0746,0;2.8787,1.8871,0;2.9486,2.5526,0;.4724,2.0262,0;.8069,1.4468,0;1.7466,4.2024,0;2.4486,3.4186,0;.2751,2.2453,0;-.7674,4.4727,0;-.8891,3.058,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-1.1313,1.3575,0;-1.6612,2.2056,0;-1.8203,1.5166,0;-.7748,6.3868,0;-2.5505,4.0087,0;3.7476,.6903,0;
Duplicates	ChEBI192352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192352.sdf