CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30986_s0_t1 (9031)

Formula C₁₄H₁₉O₄

MW 251.3

InChIKey YNRIVRFKZKONLK-CQLKADHWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.6516

PSA 77.76

MR 69.9714

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.04883

PM7_Total_Energy_ev -3158.28509

PM7_Electronic_Energy_ev -20007.88127

PM7_Dipole_Debye 13.1762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.051

PM7_LUMO_Energy_ev 2.756

PM7_COSMO_Area_square_ang 298.76

PM7_COSMO_Volue_cubic_ang 318.06

PM7_Electron_Affinity_ev -2.756

PM7_Ionization_Energy_ev 4.051

PM7_Energy_Gap_ev 6.807

PM7_Global_Hardness_ev 3.4035

PM7_Global_Softness_ev 0.2938151902453357

PM7_Chemical_Potential_ev -0.6475

PM7_Electronigativity_ev 0.6475

PM7_Back_Donation_Energy_ev -0.850875

PM7_Electrophilicity_ev 0.06159192742764801

OPENEYE_Name (~{Z})-[(3~{R},4~{R},6~{S})-6-[(1~{E},3~{E})-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxo-cyclohexylidene]methanolate

SMILES C1(=O)C(=C[O-])C(CC(C1O)O)C=CC=CCCC

Canonical_SMILES CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](C(=O)/C/1=CO)O

InChI 1/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-10,12,14-16,18H,2-3,8H2,1H3/p-1/fC14H19O4/h15h/q-1

InChI_3D 1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-10,12,14-16,18H,2-3,8H2,1H3/b5-4+,7-6+,11-9-/t10-,12-,14-/m1/s1

AuxInfo 1/1/N:12,14,13,5,3,2,4,7,6,10,8,11,1,9,16,18,15,17/F:m/rA:37cCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;;s1w6;s1;s4s7s8;s7s9;;s5;s12s13;d1;s6;s9;s11;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;3.2333,.0331,0;4.2182,.2057,0;2.5912,.7997,0;4.8603,-.5609,0;0,-1,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.8315,-3.379,0;4.5173,-1.5003,0;4.1744,-2.4396,0;-1.7328,-.0038,0;.866,-1.5,0;-1.852,1.3271,0;-1.1275,3.3488,0;3.0618,-.4366,0;4.3897,.6754,0;2.7627,1.2694,0;5.3528,-.4746,0;-.433,-1.25,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;.3221,2.3928,0;4.3012,-3.5505,0;3.3618,-3.2075,0;3.66,-3.8487,0;4.987,-1.6717,0;4.0477,-1.3288,0;3.7047,-2.2682,0;4.6441,-2.6111,0;-2.1741,1.7095,0;-.9574,3.8189,0;

Duplicates ChEBI30986_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t1.sdf

Formula	C₁₄H₁₉O₄
MW	251.3
InChIKey	YNRIVRFKZKONLK-CQLKADHWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.6516
PSA	77.76
MR	69.9714
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.04883
PM7_Total_Energy_ev	-3158.28509
PM7_Electronic_Energy_ev	-20007.88127
PM7_Dipole_Debye	13.1762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.051
PM7_LUMO_Energy_ev	2.756
PM7_COSMO_Area_square_ang	298.76
PM7_COSMO_Volue_cubic_ang	318.06
PM7_Electron_Affinity_ev	-2.756
PM7_Ionization_Energy_ev	4.051
PM7_Energy_Gap_ev	6.807
PM7_Global_Hardness_ev	3.4035
PM7_Global_Softness_ev	0.2938151902453357
PM7_Chemical_Potential_ev	-0.6475
PM7_Electronigativity_ev	0.6475
PM7_Back_Donation_Energy_ev	-0.850875
PM7_Electrophilicity_ev	0.06159192742764801
OPENEYE_Name	(~{Z})-[(3~{R},4~{R},6~{S})-6-[(1~{E},3~{E})-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxo-cyclohexylidene]methanolate
SMILES	C1(=O)C(=C[O-])C(CC(C1O)O)C=CC=CCCC
Canonical_SMILES	CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](C(=O)/C/1=CO)O
InChI	1/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-10,12,14-16,18H,2-3,8H2,1H3/p-1/fC14H19O4/h15h/q-1
InChI_3D	1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-10,12,14-16,18H,2-3,8H2,1H3/b5-4+,7-6+,11-9-/t10-,12-,14-/m1/s1
AuxInfo	1/1/N:12,14,13,5,3,2,4,7,6,10,8,11,1,9,16,18,15,17/F:m/rA:37cCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;;s1w6;s1;s4s7s8;s7s9;;s5;s12s13;d1;s6;s9;s11;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;3.2333,.0331,0;4.2182,.2057,0;2.5912,.7997,0;4.8603,-.5609,0;0,-1,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.8315,-3.379,0;4.5173,-1.5003,0;4.1744,-2.4396,0;-1.7328,-.0038,0;.866,-1.5,0;-1.852,1.3271,0;-1.1275,3.3488,0;3.0618,-.4366,0;4.3897,.6754,0;2.7627,1.2694,0;5.3528,-.4746,0;-.433,-1.25,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;.3221,2.3928,0;4.3012,-3.5505,0;3.3618,-3.2075,0;3.66,-3.8487,0;4.987,-1.6717,0;4.0477,-1.3288,0;3.7047,-2.2682,0;4.6441,-2.6111,0;-2.1741,1.7095,0;-.9574,3.8189,0;
Duplicates	ChEBI30986_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t1.sdf