CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182484 (97576)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey ZONXEWIGPLHXNT-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.1801

PSA 63.6

MR 70.2378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.07791

PM7_Total_Energy_ev -3293.93804

PM7_Electronic_Energy_ev -24520.24017

PM7_Dipole_Debye 4.61864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 266.32

PM7_COSMO_Volue_cubic_ang 324.35

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 9.423

PM7_Global_Hardness_ev 4.7115

PM7_Global_Softness_ev 0.21224663058473947

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.177875

PM7_Electrophilicity_ev 2.6727520163429905

OPENEYE_Name 2-[(1~{R},5~{S},7~{R},8~{S},10~{S})-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.0^{1,5}]undecan-7-yl]prop-2-enoic acid

SMILES C1(=O)CCC23C1(CC(C(O2)CC3C)C(=C)C(=O)O)C

Canonical_SMILES OC(=O)C(=C)[C@H]1C[C@]2(C)C(=O)CC[C@@]32O[C@H]1C[C@@H]3C

InChI 1/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1

AuxInfo 1/1/N:14,2,15,5,6,8,7,10,3,9,11,1,4,12,13,16,17,19,18/E:(17,18)/F:14,2,15,5,6,8,7,10,3,9,11,1,4,12,13,16,19,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;s1;s5;;;s3s7;s8;s8s9;s1s7;s6s10s12;s10;s12;d1;d4;s11s13;s4;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:.8171,.5938,0;-.7371,5.3565,0;.2023,5.0138,0;.9688,5.6561,0;;-.8171,.5936,0;1.0032,2.4231,0;-1.4434,2.9289,0;.505,3.2902,0;-1.4484,1.9244,0;-.4996,3.2902,0;.505,1.5543,0;-.505,1.5543,0;-3.1841,2.1477,0;2.2457,1.3739,0;1.7682,.2848,0;1.9083,5.3134,0;.1001,2.3628,0;.7959,6.641,0;-1.1204,5.0354,0;-.8236,5.849,0;.3346,-.3715,0;-.3345,-.3716,0;-1.0671,.1606,0;-1.2739,.7969,0;1.3864,2.7443,0;1.3866,2.1022,0;-1.9399,2.8698,0;-1.5633,3.4143,0;.9751,3.4606,0;-1.5725,1.4401,0;-.5905,3.7819,0;-3.2479,1.6518,0;-3.1203,2.6436,0;-3.68,2.2115,0;2.2972,1.8713,0;2.1942,.8766,0;2.743,1.3224,0;1.1791,6.9621,0;

Duplicates ChEBI182484

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182484.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182484.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182484.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	ZONXEWIGPLHXNT-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.1801
PSA	63.6
MR	70.2378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.07791
PM7_Total_Energy_ev	-3293.93804
PM7_Electronic_Energy_ev	-24520.24017
PM7_Dipole_Debye	4.61864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	266.32
PM7_COSMO_Volue_cubic_ang	324.35
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	9.423
PM7_Global_Hardness_ev	4.7115
PM7_Global_Softness_ev	0.21224663058473947
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.177875
PM7_Electrophilicity_ev	2.6727520163429905
OPENEYE_Name	2-[(1~{R},5~{S},7~{R},8~{S},10~{S})-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.0^{1,5}]undecan-7-yl]prop-2-enoic acid
SMILES	C1(=O)CCC23C1(CC(C(O2)CC3C)C(=C)C(=O)O)C
Canonical_SMILES	OC(=O)C(=C)[C@H]1C[C@]2(C)C(=O)CC[C@@]32O[C@H]1C[C@@H]3C
InChI	1/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1
AuxInfo	1/1/N:14,2,15,5,6,8,7,10,3,9,11,1,4,12,13,16,17,19,18/E:(17,18)/F:14,2,15,5,6,8,7,10,3,9,11,1,4,12,13,16,19,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;s1;s5;;;s3s7;s8;s8s9;s1s7;s6s10s12;s10;s12;d1;d4;s11s13;s4;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:.8171,.5938,0;-.7371,5.3565,0;.2023,5.0138,0;.9688,5.6561,0;;-.8171,.5936,0;1.0032,2.4231,0;-1.4434,2.9289,0;.505,3.2902,0;-1.4484,1.9244,0;-.4996,3.2902,0;.505,1.5543,0;-.505,1.5543,0;-3.1841,2.1477,0;2.2457,1.3739,0;1.7682,.2848,0;1.9083,5.3134,0;.1001,2.3628,0;.7959,6.641,0;-1.1204,5.0354,0;-.8236,5.849,0;.3346,-.3715,0;-.3345,-.3716,0;-1.0671,.1606,0;-1.2739,.7969,0;1.3864,2.7443,0;1.3866,2.1022,0;-1.9399,2.8698,0;-1.5633,3.4143,0;.9751,3.4606,0;-1.5725,1.4401,0;-.5905,3.7819,0;-3.2479,1.6518,0;-3.1203,2.6436,0;-3.68,2.2115,0;2.2972,1.8713,0;2.1942,.8766,0;2.743,1.3224,0;1.1791,6.9621,0;
Duplicates	ChEBI182484
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182484.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182484.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182484.sdf