CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192353 (105991)

Formula C₁₄H₂₂O₃

MW 238.33

InChIKey AIZWGRSMWNJPSB-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 5

Unbranched_Chain 2

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 0.44

logP 0.9389

PSA 60.69

MR 65.8214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.61225

PM7_Total_Energy_ev -2901.76891

PM7_Electronic_Energy_ev -20500.21593

PM7_Dipole_Debye 2.78998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev 0.723

PM7_COSMO_Area_square_ang 266.73

PM7_COSMO_Volue_cubic_ang 308.53

PM7_Electron_Affinity_ev -0.723

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 10.72

PM7_Global_Hardness_ev 5.36

PM7_Global_Softness_ev 0.1865671641791045

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.34

PM7_Electrophilicity_ev 2.0057620335820894

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

SMILES C=C(C1CC2C3C2(C1)C(C(C(C3)O)O)C)CO

Canonical_SMILES OCC(=C)[C@@H]1C[C@H]2[C@@]3(C1)[C@@H]2C[C@H]([C@@H]([C@H]3C)O)O

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

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

AuxInfo 1/0/N:1,13,3,5,4,14,2,9,6,7,8,10,11,12,17,15,16/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2s3s4;s3;s5s7;;s5;s9s10;s4s7s8s9;s9;s2;s10;s11;s14;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;1,0,0;.5865,1.2728,0;2.1691,1.6092,0;1.309,4.1694,0;1.5,.866,0;.691,2.2673,0;1,3.2183,0;2.6473,2.6831,0;2.2872,4.3773,0;2.9563,3.6342,0;1.6691,2.4752,0;3.6375,2.5439,0;1.5,-.866,0;3.7712,5.3047,0;4.5015,2.8126,0;2,-1.7321,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;2.5037,1.2376,0;2.5736,1.9031,0;1.2916,4.6691,0;.8139,4.239,0;1.9045,.5721,0;.2019,2.3712,0;.5245,3.3728,0;2.6647,2.1834,0;2.0999,4.8409,0;3.2641,4.0282,0;3.568,2.0488,0;3.7071,3.0391,0;4.1327,2.4743,0;1.933,-.616,0;1.067,-1.116,0;3.7538,5.8044,0;4.9255,3.0775,0;2.5,-1.7321,0;

Duplicates ChEBI192353

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192353.sdf

Formula	C₁₄H₂₂O₃
MW	238.33
InChIKey	AIZWGRSMWNJPSB-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	5
Unbranched_Chain	2
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	0.44
logP	0.9389
PSA	60.69
MR	65.8214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.61225
PM7_Total_Energy_ev	-2901.76891
PM7_Electronic_Energy_ev	-20500.21593
PM7_Dipole_Debye	2.78998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	0.723
PM7_COSMO_Area_square_ang	266.73
PM7_COSMO_Volue_cubic_ang	308.53
PM7_Electron_Affinity_ev	-0.723
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	10.72
PM7_Global_Hardness_ev	5.36
PM7_Global_Softness_ev	0.1865671641791045
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.34
PM7_Electrophilicity_ev	2.0057620335820894
OPENEYE_Name	(1~{S},3~{R},5~{R},6~{R},8~{R},9~{R},10~{S})-3-[1-(hydroxymethyl)vinyl]-10-methyl-tricyclo[4.4.0.0^{1,5}]decane-8,9-diol
SMILES	C=C(C1CC2C3C2(C1)C(C(C(C3)O)O)C)CO
Canonical_SMILES	OCC(=C)[C@@H]1C[C@H]2[C@@]3(C1)[C@@H]2C[C@H]([C@@H]([C@H]3C)O)O
InChI	1/C14H22O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h8-13,15-17H,1,3-6H2,2H3
InChI_3D	1S/C14H22O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h8-13,15-17H,1,3-6H2,2H3/t8-,9-,10-,11-,12-,13-,14+/m1/s1
AuxInfo	1/0/N:1,13,3,5,4,14,2,9,6,7,8,10,11,12,17,15,16/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2s3s4;s3;s5s7;;s5;s9s10;s4s7s8s9;s9;s2;s10;s11;s14;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;1,0,0;.5865,1.2728,0;2.1691,1.6092,0;1.309,4.1694,0;1.5,.866,0;.691,2.2673,0;1,3.2183,0;2.6473,2.6831,0;2.2872,4.3773,0;2.9563,3.6342,0;1.6691,2.4752,0;3.6375,2.5439,0;1.5,-.866,0;3.7712,5.3047,0;4.5015,2.8126,0;2,-1.7321,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;2.5037,1.2376,0;2.5736,1.9031,0;1.2916,4.6691,0;.8139,4.239,0;1.9045,.5721,0;.2019,2.3712,0;.5245,3.3728,0;2.6647,2.1834,0;2.0999,4.8409,0;3.2641,4.0282,0;3.568,2.0488,0;3.7071,3.0391,0;4.1327,2.4743,0;1.933,-.616,0;1.067,-1.116,0;3.7538,5.8044,0;4.9255,3.0775,0;2.5,-1.7321,0;
Duplicates	ChEBI192353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192353.sdf