CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184491 (99201)

Formula C₁₄H₂₂O₃

MW 238.33

InChIKey OXNJNKIMPIRBQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.2929

PSA 46.53

MR 67.1568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.45605

PM7_Total_Energy_ev -2902.91518

PM7_Electronic_Energy_ev -20037.89546

PM7_Dipole_Debye 5.42486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 275.16

PM7_COSMO_Volue_cubic_ang 311.45

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 10.501

PM7_Global_Hardness_ev 5.2505

PM7_Global_Softness_ev 0.19045805161413198

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.312625

PM7_Electrophilicity_ev 1.8608532758784877

OPENEYE_Name (3~{S},3~{a}~{R},7~{S},8~{a}~{R})-6-(3-hydroxypropyl)-3,7-dimethyl-3,3~{a},4,7,8,8~{a}-hexahydrocyclohepta[b]furan-2-one

SMILES C1=C(C(CC2C(C1)C(C(=O)O2)C)C)CCCO

Canonical_SMILES OCCCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@H]2C

InChI 1/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3

InChI_3D 1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1

AuxInfo 1/0/N:10,11,13,12,1,4,14,5,6,7,2,8,9,3,17,15,16/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2s5;s3;s4s7;s5s8;s6;s7;s2;s12;s13;d3;s3s9;s14;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:.4318,.9084,0;;3.7428,.0008,0;1.4123,1.1345,0;1.4131,-1.1217,0;.434,-.9043,0;3.1582,.8139,0;2.2003,.5077,0;2.1989,-.4923,0;.4401,-2.6543,0;4.678,1.6815,0;-1,-.0019,0;-2,-.0037,0;-3,-.0056,0;4.7428,-.0042,0;3.15,-.8066,0;-4,-.0075,0;.1186,1.2982,0;1.1945,1.5846,0;1.8027,1.4469,0;1.8051,-1.4321,0;1.1983,-1.5732,0;-.0533,-1.0161,0;2.957,1.2716,0;1.7498,.2908,0;2.6043,-.1997,0;.9401,-2.6525,0;-.0599,-2.656,0;.4419,-3.1543,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.9991,-.5037,0;-2.0009,.4963,0;-2.9991,-.5056,0;-3.0009,.4944,0;-4.2492,-.441,0;

Duplicates ChEBI184491

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184491.sdf

Formula	C₁₄H₂₂O₃
MW	238.33
InChIKey	OXNJNKIMPIRBQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.2929
PSA	46.53
MR	67.1568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.45605
PM7_Total_Energy_ev	-2902.91518
PM7_Electronic_Energy_ev	-20037.89546
PM7_Dipole_Debye	5.42486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	275.16
PM7_COSMO_Volue_cubic_ang	311.45
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	10.501
PM7_Global_Hardness_ev	5.2505
PM7_Global_Softness_ev	0.19045805161413198
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.312625
PM7_Electrophilicity_ev	1.8608532758784877
OPENEYE_Name	(3~{S},3~{a}~{R},7~{S},8~{a}~{R})-6-(3-hydroxypropyl)-3,7-dimethyl-3,3~{a},4,7,8,8~{a}-hexahydrocyclohepta[b]furan-2-one
SMILES	C1=C(C(CC2C(C1)C(C(=O)O2)C)C)CCCO
Canonical_SMILES	OCCCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@H]2C
InChI	1/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3
InChI_3D	1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1
AuxInfo	1/0/N:10,11,13,12,1,4,14,5,6,7,2,8,9,3,17,15,16/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2s5;s3;s4s7;s5s8;s6;s7;s2;s12;s13;d3;s3s9;s14;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:.4318,.9084,0;;3.7428,.0008,0;1.4123,1.1345,0;1.4131,-1.1217,0;.434,-.9043,0;3.1582,.8139,0;2.2003,.5077,0;2.1989,-.4923,0;.4401,-2.6543,0;4.678,1.6815,0;-1,-.0019,0;-2,-.0037,0;-3,-.0056,0;4.7428,-.0042,0;3.15,-.8066,0;-4,-.0075,0;.1186,1.2982,0;1.1945,1.5846,0;1.8027,1.4469,0;1.8051,-1.4321,0;1.1983,-1.5732,0;-.0533,-1.0161,0;2.957,1.2716,0;1.7498,.2908,0;2.6043,-.1997,0;.9401,-2.6525,0;-.0599,-2.656,0;.4419,-3.1543,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.9991,-.5037,0;-2.0009,.4963,0;-2.9991,-.5056,0;-3.0009,.4944,0;-4.2492,-.441,0;
Duplicates	ChEBI184491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184491.sdf