CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15417 (4939)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey NIKHGUQULKYIGE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.0401

PSA 37.3

MR 90.3158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.78845

PM7_Total_Energy_ev -3453.26314

PM7_Electronic_Energy_ev -31149.93703

PM7_Dipole_Debye 1.77108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev 1.046

PM7_COSMO_Area_square_ang 304.5

PM7_COSMO_Volue_cubic_ang 394.46

PM7_Electron_Affinity_ev -1.046

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 10.71

PM7_Global_Hardness_ev 5.355

PM7_Global_Softness_ev 0.18674136321195145

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.33875

PM7_Electrophilicity_ev 1.7336583566760038

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

SMILES C1(=C)CC23CCC4C(CCCC4(C2CCC1C3)C)(C(=O)O)C

Canonical_SMILES C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C

InChI 1/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1

AuxInfo 1/1/N:2,20,19,5,6,7,8,11,9,10,4,12,1,13,14,15,3,18,16,17,21,22/E:(21,22)/F:2,20,19,5,6,7,8,11,9,10,4,12,1,13,14,15,3,18,16,17,22,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s5;s8;s5;;s1s6s12;s8;s7;s3s9s14;s4s10s12s15;s11s14s15;s16;s18;d3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s22;/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;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-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;-4.2519,5.0784,0;-4.7446,4.3661,0;-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;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-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;

Duplicates ChEBI15417;ChEBI180978_s0;ChEBI182144_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15417.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	NIKHGUQULKYIGE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.0401
PSA	37.3
MR	90.3158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.78845
PM7_Total_Energy_ev	-3453.26314
PM7_Electronic_Energy_ev	-31149.93703
PM7_Dipole_Debye	1.77108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	1.046
PM7_COSMO_Area_square_ang	304.5
PM7_COSMO_Volue_cubic_ang	394.46
PM7_Electron_Affinity_ev	-1.046
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	10.71
PM7_Global_Hardness_ev	5.355
PM7_Global_Softness_ev	0.18674136321195145
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.33875
PM7_Electrophilicity_ev	1.7336583566760038
OPENEYE_Name	(1~{S},4~{S},5~{R},9~{S},10~{R},13~{R})-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES	C1(=C)CC23CCC4C(CCCC4(C2CCC1C3)C)(C(=O)O)C
Canonical_SMILES	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
InChI	1/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
AuxInfo	1/1/N:2,20,19,5,6,7,8,11,9,10,4,12,1,13,14,15,3,18,16,17,21,22/E:(21,22)/F:2,20,19,5,6,7,8,11,9,10,4,12,1,13,14,15,3,18,16,17,22,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s5;s8;s5;;s1s6s12;s8;s7;s3s9s14;s4s10s12s15;s11s14s15;s16;s18;d3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s22;/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;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-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;-4.2519,5.0784,0;-4.7446,4.3661,0;-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;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-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;
Duplicates	ChEBI15417;ChEBI180978_s0;ChEBI182144_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15417.sdf