CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181663_s0 (97125)

Formula C₁₄H₂₂O₄

MW 254.33

InChIKey CUAPOUHDJKWLOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.3435

PSA 77.76

MR 65.9754

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.6448

PM7_Total_Energy_ev -3197.61846

PM7_Electronic_Energy_ev -23458.24747

PM7_Dipole_Debye 5.64193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.009

PM7_LUMO_Energy_ev 0.398

PM7_COSMO_Area_square_ang 265.56

PM7_COSMO_Volue_cubic_ang 319.82

PM7_Electron_Affinity_ev -0.398

PM7_Ionization_Energy_ev 10.009

PM7_Energy_Gap_ev 10.407

PM7_Global_Hardness_ev 5.2035

PM7_Global_Softness_ev 0.19217834150091284

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.300875

PM7_Electrophilicity_ev 2.218970909003555

OPENEYE_Name (1~{a}~{R},3~{S},3~{a}~{R},5~{S},6~{a}~{S},6~{b}~{R})-3-hydroxy-1~{a},5-bis(hydroxymethyl)-5,6~{b}-dimethyl-1,3,3~{a},4,6,6~{a}-hexahydrocyclopropa[e]inden-2-one

SMILES C1(=O)C(C2CC(CC2C3(C1(C3)CO)C)(C)CO)O

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

InChI 1/C14H22O4/c1-12(6-15)3-8-9(4-12)13(2)5-14(13,7-16)11(18)10(8)17/h8-10,15-17H,3-7H2,1-2H3

InChI_3D 1S/C14H22O4/c1-12(6-15)3-8-9(4-12)13(2)5-14(13,7-16)11(18)10(8)17/h8-10,15-17H,3-7H2,1-2H3/t8-,9+,10+,12-,13-,14-/m1/s1

AuxInfo 1/0/N:12,11,2,3,4,14,13,6,7,5,1,10,9,8,18,17,16,15/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s6;s1s4;s4s7s8;s2s3;s9;s10;s8;s10;d1;s5;s13;s14;s2;s2;s3;s3;s4;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:;-.309,-2.6831,0;1.309,-2.6831,0;2,0,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;.5,-3.2709,0;3.0155,-1.741,0;-.671,-4.5714,0;1,1.75,0;1.671,-4.5714,0;-.5,.866,0;-1.266,-1.5088,0;1,2.75,0;2.3401,-5.3145,0;-.559,-3.1161,0;-.7658,-2.4797,0;1.7658,-2.4797,0;1.559,-3.1161,0;2.0868,.4924,0;2.4698,-.171,0;-.883,-.5446,0;.25,-1.299,0;.7061,-2.1366,0;3.2655,-1.308,0;2.7655,-2.174,0;3.4486,-1.991,0;-.2994,-4.906,0;-1.0426,-4.2368,0;-1.0055,-4.943,0;.5,1.75,0;1.5,1.75,0;2.0426,-4.2368,0;1.2994,-4.906,0;-1.7359,-1.3378,0;.567,3,0;2.8292,-5.2106,0;

Duplicates ChEBI181663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181663_s0.sdf

Formula	C₁₄H₂₂O₄
MW	254.33
InChIKey	CUAPOUHDJKWLOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.3435
PSA	77.76
MR	65.9754
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.6448
PM7_Total_Energy_ev	-3197.61846
PM7_Electronic_Energy_ev	-23458.24747
PM7_Dipole_Debye	5.64193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.009
PM7_LUMO_Energy_ev	0.398
PM7_COSMO_Area_square_ang	265.56
PM7_COSMO_Volue_cubic_ang	319.82
PM7_Electron_Affinity_ev	-0.398
PM7_Ionization_Energy_ev	10.009
PM7_Energy_Gap_ev	10.407
PM7_Global_Hardness_ev	5.2035
PM7_Global_Softness_ev	0.19217834150091284
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.300875
PM7_Electrophilicity_ev	2.218970909003555
OPENEYE_Name	(1~{a}~{R},3~{S},3~{a}~{R},5~{S},6~{a}~{S},6~{b}~{R})-3-hydroxy-1~{a},5-bis(hydroxymethyl)-5,6~{b}-dimethyl-1,3,3~{a},4,6,6~{a}-hexahydrocyclopropa[e]inden-2-one
SMILES	C1(=O)C(C2CC(CC2C3(C1(C3)CO)C)(C)CO)O
Canonical_SMILES	OC[C@]1(C)C[C@@H]2[C@H](C1)[C@@]1(C)C[C@]1(C(=O)[C@H]2O)CO
InChI	1/C14H22O4/c1-12(6-15)3-8-9(4-12)13(2)5-14(13,7-16)11(18)10(8)17/h8-10,15-17H,3-7H2,1-2H3
InChI_3D	1S/C14H22O4/c1-12(6-15)3-8-9(4-12)13(2)5-14(13,7-16)11(18)10(8)17/h8-10,15-17H,3-7H2,1-2H3/t8-,9+,10+,12-,13-,14-/m1/s1
AuxInfo	1/0/N:12,11,2,3,4,14,13,6,7,5,1,10,9,8,18,17,16,15/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s6;s1s4;s4s7s8;s2s3;s9;s10;s8;s10;d1;s5;s13;s14;s2;s2;s3;s3;s4;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:;-.309,-2.6831,0;1.309,-2.6831,0;2,0,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;.5,-3.2709,0;3.0155,-1.741,0;-.671,-4.5714,0;1,1.75,0;1.671,-4.5714,0;-.5,.866,0;-1.266,-1.5088,0;1,2.75,0;2.3401,-5.3145,0;-.559,-3.1161,0;-.7658,-2.4797,0;1.7658,-2.4797,0;1.559,-3.1161,0;2.0868,.4924,0;2.4698,-.171,0;-.883,-.5446,0;.25,-1.299,0;.7061,-2.1366,0;3.2655,-1.308,0;2.7655,-2.174,0;3.4486,-1.991,0;-.2994,-4.906,0;-1.0426,-4.2368,0;-1.0055,-4.943,0;.5,1.75,0;1.5,1.75,0;2.0426,-4.2368,0;1.2994,-4.906,0;-1.7359,-1.3378,0;.567,3,0;2.8292,-5.2106,0;
Duplicates	ChEBI181663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181663_s0.sdf