CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2598 (684)

Formula C₁₈H₂₀O₃

MW 284.35

InChIKey IFYWTLQMNWNCFH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.1217

PSA 57.53

MR 80.4986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.10305

PM7_Total_Energy_ev -3367.05965

PM7_Electronic_Energy_ev -26388.44123

PM7_Dipole_Debye 3.12282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 286.96

PM7_COSMO_Volue_cubic_ang 346.66

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 2.30020585765274

OPENEYE_Name (1~{S},2~{R},9~{S},12~{S})-12-hydroxy-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadeca-3(8),4,6-triene-2-carboxylic acid

SMILES c1cc2c(c(c1)C)C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O

Canonical_SMILES OC(=O)[C@H]1c2c(C)cccc2[C@@H]2[C@]31CC(=C)[C@](C3)(O)CC2

InChI 1/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15-,17+,18+/m1/s1

AuxInfo 1/1/N:18,8,1,3,2,11,12,10,13,6,7,4,15,5,14,9,17,16,19,20,21/E:(19,20)/F:18,8,1,3,2,11,12,10,13,6,7,4,15,5,14,9,17,16,20,19,21/rA:41cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;;s7;;s11;;s5s9;s4s11;s7s12s13;s10s13s14s15;s6;d9;s9;s16;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s20;s21;/rC:.8171,.5907,0;.7159,1.5957,0;;-.2034,2.0024,0;-1.0205,1.4119,0;-.9181,.4145,0;-2.4639,4.3375,0;-3.2864,4.9063,0;-2.3361,1.1353,0;-2.4689,3.333,0;-.0174,3.8317,0;-.5155,4.6988,0;-.9204,3.7714,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.5201,4.6988,0;-1.5256,2.9629,0;-2.3378,-.6087,0;-1.8345,.2702,0;-3.3361,1.1334,0;-1.7019,5.6821,0;1.2732,.3858,0;1.1207,1.8892,0;.0504,-.4975,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;.3658,4.1529,0;.366,3.5108,0;-.602,5.1913,0;-.0454,4.8691,0;-.5354,4.0905,0;-.5582,3.4267,0;-2.2947,2.2051,0;-.0182,2.9114,0;-2.0454,-1.0144,0;-2.6301,-.2031,0;-2.7434,-.9011,0;-3.5853,.6999,0;-2.1731,5.8493,0;

Duplicates ChEBI2598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2598.sdf

Formula	C₁₈H₂₀O₃
MW	284.35
InChIKey	IFYWTLQMNWNCFH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.1217
PSA	57.53
MR	80.4986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.10305
PM7_Total_Energy_ev	-3367.05965
PM7_Electronic_Energy_ev	-26388.44123
PM7_Dipole_Debye	3.12282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	286.96
PM7_COSMO_Volue_cubic_ang	346.66
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	2.30020585765274
OPENEYE_Name	(1~{S},2~{R},9~{S},12~{S})-12-hydroxy-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadeca-3(8),4,6-triene-2-carboxylic acid
SMILES	c1cc2c(c(c1)C)C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1c2c(C)cccc2[C@@H]2[C@]31CC(=C)[C@](C3)(O)CC2
InChI	1/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15-,17+,18+/m1/s1
AuxInfo	1/1/N:18,8,1,3,2,11,12,10,13,6,7,4,15,5,14,9,17,16,19,20,21/E:(19,20)/F:18,8,1,3,2,11,12,10,13,6,7,4,15,5,14,9,17,16,20,19,21/rA:41cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;;s7;;s11;;s5s9;s4s11;s7s12s13;s10s13s14s15;s6;d9;s9;s16;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s20;s21;/rC:.8171,.5907,0;.7159,1.5957,0;;-.2034,2.0024,0;-1.0205,1.4119,0;-.9181,.4145,0;-2.4639,4.3375,0;-3.2864,4.9063,0;-2.3361,1.1353,0;-2.4689,3.333,0;-.0174,3.8317,0;-.5155,4.6988,0;-.9204,3.7714,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.5201,4.6988,0;-1.5256,2.9629,0;-2.3378,-.6087,0;-1.8345,.2702,0;-3.3361,1.1334,0;-1.7019,5.6821,0;1.2732,.3858,0;1.1207,1.8892,0;.0504,-.4975,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;.3658,4.1529,0;.366,3.5108,0;-.602,5.1913,0;-.0454,4.8691,0;-.5354,4.0905,0;-.5582,3.4267,0;-2.2947,2.2051,0;-.0182,2.9114,0;-2.0454,-1.0144,0;-2.6301,-.2031,0;-2.7434,-.9011,0;-3.5853,.6999,0;-2.1731,5.8493,0;
Duplicates	ChEBI2598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2598.sdf