CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15419 (4941)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey KMLXVEXJZSTMBV-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 3

Unbranched_Chain 1

Chiral_Centers 7

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 3.18

logP 4.0109

PSA 57.53

MR 91.4776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.34072

PM7_Total_Energy_ev -3748.49844

PM7_Electronic_Energy_ev -34011.45766

PM7_Dipole_Debye 1.61032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.995

PM7_COSMO_Area_square_ang 309.8

PM7_COSMO_Volue_cubic_ang 406.12

PM7_Electron_Affinity_ev -0.995

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 10.641

PM7_Global_Hardness_ev 5.3205

PM7_Global_Softness_ev 0.18795226012592803

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.330125

PM7_Electrophilicity_ev 1.758288718165586

OPENEYE_Name (1~{R},2~{S},4~{S},5~{R},9~{S},10~{S},13~{R})-2-hydroxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

SMILES C1(=C)CC23CC1CCC2C4(CCCC(C4CC3O)(C(=O)O)C)C

Canonical_SMILES C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O)C

InChI 1/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1

AuxInfo 1/1/N:2,20,19,5,6,7,9,8,11,4,10,1,12,13,14,15,3,18,16,17,23,21,22/E:(22,23)/F:2,20,19,5,6,7,9,8,11,4,10,1,12,13,14,15,3,18,16,17,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s5;s5;;;s1s6s10;s7;s11;s11;s3s8s14;s4s10s13s15;s9s13s14;s16;s18;d3;s3;s15;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-3.4702,4.0112,0;-4.2926,4.58,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;;.0042,1.767,0;-1.9252,3.4445,0;-2.531,.8878,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-3.0338,1.7642,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-4.3764,.6418,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.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;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.4461,.3951,0;-3.0014,.7184,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.0226,.8822,0;-3.4165,2.0859,0;-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;.3025,-2.5581,0;-4.846,.8136,0;

Duplicates ChEBI15419

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15419.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	KMLXVEXJZSTMBV-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	3
Unbranched_Chain	1
Chiral_Centers	7
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	3.18
logP	4.0109
PSA	57.53
MR	91.4776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.34072
PM7_Total_Energy_ev	-3748.49844
PM7_Electronic_Energy_ev	-34011.45766
PM7_Dipole_Debye	1.61032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.995
PM7_COSMO_Area_square_ang	309.8
PM7_COSMO_Volue_cubic_ang	406.12
PM7_Electron_Affinity_ev	-0.995
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	10.641
PM7_Global_Hardness_ev	5.3205
PM7_Global_Softness_ev	0.18795226012592803
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.330125
PM7_Electrophilicity_ev	1.758288718165586
OPENEYE_Name	(1~{R},2~{S},4~{S},5~{R},9~{S},10~{S},13~{R})-2-hydroxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES	C1(=C)CC23CC1CCC2C4(CCCC(C4CC3O)(C(=O)O)C)C
Canonical_SMILES	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O)C
InChI	1/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1
AuxInfo	1/1/N:2,20,19,5,6,7,9,8,11,4,10,1,12,13,14,15,3,18,16,17,23,21,22/E:(22,23)/F:2,20,19,5,6,7,9,8,11,4,10,1,12,13,14,15,3,18,16,17,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s5;s5;;;s1s6s10;s7;s11;s11;s3s8s14;s4s10s13s15;s9s13s14;s16;s18;d3;s3;s15;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-3.4702,4.0112,0;-4.2926,4.58,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;;.0042,1.767,0;-1.9252,3.4445,0;-2.531,.8878,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-3.0338,1.7642,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-4.3764,.6418,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.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;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.4461,.3951,0;-3.0014,.7184,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.0226,.8822,0;-3.4165,2.0859,0;-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;.3025,-2.5581,0;-4.846,.8136,0;
Duplicates	ChEBI15419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15419.sdf