CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192351_t0 (105989)

Formula C₁₄H₂₄O₃

MW 240.34

InChIKey XUCHDVXJYVNFQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

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 0.78

logP 1.0188

PSA 60.69

MR 66.2954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.17083

PM7_Total_Energy_ev -2929.61479

PM7_Electronic_Energy_ev -21207.83271

PM7_Dipole_Debye 4.69073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev 2.25

PM7_COSMO_Area_square_ang 269.41

PM7_COSMO_Volue_cubic_ang 315.44

PM7_Electron_Affinity_ev -2.25

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 12.341

PM7_Global_Hardness_ev 6.1705

PM7_Global_Softness_ev 0.1620614212786646

PM7_Chemical_Potential_ev -3.9205

PM7_Electronigativity_ev 3.9205

PM7_Back_Donation_Energy_ev -1.542625

PM7_Electrophilicity_ev 1.2454679726116198

OPENEYE_Name (1~{S},3~{R},5~{R},6~{R},8~{R},9~{R},10~{S})-3-[(1~{R})-2-hydroxy-1-methyl-ethyl]-10-methyl-tricyclo[4.4.0.0^{1,5}]decane-8,9-diol

SMILES C1C2C3C2(CC1C(C)CO)C(C(C(C3)O)O)C

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

InChI 1/C14H24O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h7-13,15-17H,3-6H2,1-2H3

InChI_3D 1S/C14H24O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h7-13,15-17H,3-6H2,1-2H3/t7-,8+,9+,10+,11+,12+,13+,14-/m0/s1

AuxInfo 1/0/N:12,11,1,2,3,13,14,7,6,4,5,8,9,10,17,15,16/rA:41cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s3;;s2;s7s8;s3s4s5s7;s7;;;s6s12s13;s8;s9;s13;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;-.5181,-2.9401,0;1.309,-.9511,0;-.309,-.9511,0;-.4135,-1.9456,0;1,0,0;1.309,-2.1266,0;.2909,-3.5279,0;1.2045,-3.1211,0;.5,-1.5388,0;2.2703,-2.4023,0;1.8116,1.8449,0;.7125,2.7349,0;.8171,1.7404,0;1.2695,-4.9787,0;2.9502,-2.9991,0;.608,3.7295,0;-.4891,.104,0;.0523,.4973,0;-.7373,-3.3895,0;-.9987,-2.8023,0;1.7658,-.7477,0;1.559,-1.3841,0;-.7981,-.8471,0;-.9108,-1.8933,0;1.4891,.104,0;1.5282,-1.6772,0;-.0687,-3.8752,0;1.3255,-3.6063,0;2.4081,-1.9216,0;2.1325,-2.8829,0;2.7509,-2.5401,0;1.7593,2.3422,0;1.8639,1.3477,0;2.3089,1.8972,0;.2153,2.6827,0;1.2098,2.7872,0;.3198,1.6881,0;1.0503,-5.4281,0;3.2298,-3.4136,0;.1512,3.9328,0;

Duplicates ChEBI192351_t0;ChEBI192351_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192351_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192351_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192351_t0.sdf

Formula	C₁₄H₂₄O₃
MW	240.34
InChIKey	XUCHDVXJYVNFQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
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	0.78
logP	1.0188
PSA	60.69
MR	66.2954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.17083
PM7_Total_Energy_ev	-2929.61479
PM7_Electronic_Energy_ev	-21207.83271
PM7_Dipole_Debye	4.69073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	2.25
PM7_COSMO_Area_square_ang	269.41
PM7_COSMO_Volue_cubic_ang	315.44
PM7_Electron_Affinity_ev	-2.25
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	12.341
PM7_Global_Hardness_ev	6.1705
PM7_Global_Softness_ev	0.1620614212786646
PM7_Chemical_Potential_ev	-3.9205
PM7_Electronigativity_ev	3.9205
PM7_Back_Donation_Energy_ev	-1.542625
PM7_Electrophilicity_ev	1.2454679726116198
OPENEYE_Name	(1~{S},3~{R},5~{R},6~{R},8~{R},9~{R},10~{S})-3-[(1~{R})-2-hydroxy-1-methyl-ethyl]-10-methyl-tricyclo[4.4.0.0^{1,5}]decane-8,9-diol
SMILES	C1C2C3C2(CC1C(C)CO)C(C(C(C3)O)O)C
Canonical_SMILES	OC[C@@H]([C@@H]1C[C@H]2[C@@]3(C1)[C@@H]2C[C@H]([C@@H]([C@H]3C)O)O)C
InChI	1/C14H24O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h7-13,15-17H,3-6H2,1-2H3
InChI_3D	1S/C14H24O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h7-13,15-17H,3-6H2,1-2H3/t7-,8+,9+,10+,11+,12+,13+,14-/m0/s1
AuxInfo	1/0/N:12,11,1,2,3,13,14,7,6,4,5,8,9,10,17,15,16/rA:41cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s3;;s2;s7s8;s3s4s5s7;s7;;;s6s12s13;s8;s9;s13;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;-.5181,-2.9401,0;1.309,-.9511,0;-.309,-.9511,0;-.4135,-1.9456,0;1,0,0;1.309,-2.1266,0;.2909,-3.5279,0;1.2045,-3.1211,0;.5,-1.5388,0;2.2703,-2.4023,0;1.8116,1.8449,0;.7125,2.7349,0;.8171,1.7404,0;1.2695,-4.9787,0;2.9502,-2.9991,0;.608,3.7295,0;-.4891,.104,0;.0523,.4973,0;-.7373,-3.3895,0;-.9987,-2.8023,0;1.7658,-.7477,0;1.559,-1.3841,0;-.7981,-.8471,0;-.9108,-1.8933,0;1.4891,.104,0;1.5282,-1.6772,0;-.0687,-3.8752,0;1.3255,-3.6063,0;2.4081,-1.9216,0;2.1325,-2.8829,0;2.7509,-2.5401,0;1.7593,2.3422,0;1.8639,1.3477,0;2.3089,1.8972,0;.2153,2.6827,0;1.2098,2.7872,0;.3198,1.6881,0;1.0503,-5.4281,0;3.2298,-3.4136,0;.1512,3.9328,0;
Duplicates	ChEBI192351_t0;ChEBI192351_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192351_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192351_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192351_t0.sdf