CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182742_s0 (97728)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey XEQHVCXFKPCQNM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

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 3.16

logP 4.0125

PSA 57.53

MR 91.4776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.36283

PM7_Total_Energy_ev -3748.25616

PM7_Electronic_Energy_ev -33287.21619

PM7_Dipole_Debye 1.15482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 316.6

PM7_COSMO_Volue_cubic_ang 404.59

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 10.3

PM7_Global_Hardness_ev 5.15

PM7_Global_Softness_ev 0.1941747572815534

PM7_Chemical_Potential_ev -4.186

PM7_Electronigativity_ev 4.186

PM7_Back_Donation_Energy_ev -1.2875

PM7_Electrophilicity_ev 1.7012229126213592

OPENEYE_Name (1~{R},4~{S},5~{S},9~{R},10~{S},13~{S})-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-5-carboxylic acid

SMILES C1=C(C2CCC3C1(C2)CCC4C3(CCCC4(C(=O)O)C)C)CO

Canonical_SMILES OCC1=C[C@]23C[C@@H]1CC[C@H]3[C@@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C

InChI 1/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15-,16-,18-,19-,20+/m0/s1

AuxInfo 1/1/N:19,18,4,5,6,7,10,9,8,11,1,20,12,2,14,13,3,17,16,15,23,21,22/E:(22,23)/F:19,18,4,5,6,7,10,9,8,11,1,20,12,2,14,13,3,17,16,15,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s7;s4;s4;;s2s5s11;s6;s7;s1s8s11s13;s3s9s14;s10s13s14;s16;s17;s2;d3;s3;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-.7207,-1.7197,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-4.2926,4.58,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-5.1151,5.1489,0;-3.889,2.725,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-4.5771,4.1688,0;-4.0082,4.9913,0;.3025,-2.5581,0;-5.567,4.935,0;

Duplicates ChEBI182742_s0;ChEBI190583_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182742_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182742_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182742_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	XEQHVCXFKPCQNM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
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	3.16
logP	4.0125
PSA	57.53
MR	91.4776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.36283
PM7_Total_Energy_ev	-3748.25616
PM7_Electronic_Energy_ev	-33287.21619
PM7_Dipole_Debye	1.15482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	316.6
PM7_COSMO_Volue_cubic_ang	404.59
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	10.3
PM7_Global_Hardness_ev	5.15
PM7_Global_Softness_ev	0.1941747572815534
PM7_Chemical_Potential_ev	-4.186
PM7_Electronigativity_ev	4.186
PM7_Back_Donation_Energy_ev	-1.2875
PM7_Electrophilicity_ev	1.7012229126213592
OPENEYE_Name	(1~{R},4~{S},5~{S},9~{R},10~{S},13~{S})-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-5-carboxylic acid
SMILES	C1=C(C2CCC3C1(C2)CCC4C3(CCCC4(C(=O)O)C)C)CO
Canonical_SMILES	OCC1=C[C@]23C[C@@H]1CC[C@H]3[C@@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C
InChI	1/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15-,16-,18-,19-,20+/m0/s1
AuxInfo	1/1/N:19,18,4,5,6,7,10,9,8,11,1,20,12,2,14,13,3,17,16,15,23,21,22/E:(22,23)/F:19,18,4,5,6,7,10,9,8,11,1,20,12,2,14,13,3,17,16,15,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s7;s4;s4;;s2s5s11;s6;s7;s1s8s11s13;s3s9s14;s10s13s14;s16;s17;s2;d3;s3;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-.7207,-1.7197,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-4.2926,4.58,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-5.1151,5.1489,0;-3.889,2.725,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-4.5771,4.1688,0;-4.0082,4.9913,0;.3025,-2.5581,0;-5.567,4.935,0;
Duplicates	ChEBI182742_s0;ChEBI190583_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182742_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182742_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182742_s0.sdf