CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16870 (13167)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey KFVUFODCZDRVSS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.4431

PSA 54.37

MR 90.7298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.01948

PM7_Total_Energy_ev -3749.28811

PM7_Electronic_Energy_ev -33632.83592

PM7_Dipole_Debye 4.52064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.945

PM7_COSMO_Area_square_ang 311.98

PM7_COSMO_Volue_cubic_ang 404.89

PM7_Electron_Affinity_ev -0.945

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 10.616

PM7_Global_Hardness_ev 5.308

PM7_Global_Softness_ev 0.18839487565938207

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -1.327

PM7_Electrophilicity_ev 1.7931206669178599

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

SMILES C1(=O)CC23CCC4C(CCCC4(C2CCC1(C3)C)C)(C(=O)O)C

Canonical_SMILES OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C

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

InChI_3D 1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1

AuxInfo 1/1/N:18,20,19,4,5,6,10,8,7,9,3,11,12,13,1,2,14,17,15,16,21,22,23/E:(22,23)/F:18,20,19,4,5,6,10,8,7,9,3,11,12,13,1,2,14,17,15,16,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s5;s4;s6;s4;;s6;s5;s1s7s11;s2s8s12;s3s9s11s13;s10s12s13;s14;s15;s17;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.4702,4.0112,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-1.5226,.8832,0;-1.5199,2.6351,0;-2.5255,4.3728,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.8436,6.0936,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-4.2926,4.58,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;.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;-1.0226,.8822,0;-1.7689,2.2015,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-2.9345,6.5853,0;-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 DB16870

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16870.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16870.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16870.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	KFVUFODCZDRVSS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.4431
PSA	54.37
MR	90.7298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.01948
PM7_Total_Energy_ev	-3749.28811
PM7_Electronic_Energy_ev	-33632.83592
PM7_Dipole_Debye	4.52064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.945
PM7_COSMO_Area_square_ang	311.98
PM7_COSMO_Volue_cubic_ang	404.89
PM7_Electron_Affinity_ev	-0.945
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	10.616
PM7_Global_Hardness_ev	5.308
PM7_Global_Softness_ev	0.18839487565938207
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-1.327
PM7_Electrophilicity_ev	1.7931206669178599
OPENEYE_Name	(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-5,9,13-trimethyl-14-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES	C1(=O)CC23CCC4C(CCCC4(C2CCC1(C3)C)C)(C(=O)O)C
Canonical_SMILES	OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C
InChI	1/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
AuxInfo	1/1/N:18,20,19,4,5,6,10,8,7,9,3,11,12,13,1,2,14,17,15,16,21,22,23/E:(22,23)/F:18,20,19,4,5,6,10,8,7,9,3,11,12,13,1,2,14,17,15,16,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s5;s4;s6;s4;;s6;s5;s1s7s11;s2s8s12;s3s9s11s13;s10s12s13;s14;s15;s17;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.4702,4.0112,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-1.5226,.8832,0;-1.5199,2.6351,0;-2.5255,4.3728,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.8436,6.0936,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-4.2926,4.58,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;.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;-1.0226,.8822,0;-1.7689,2.2015,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-2.9345,6.5853,0;-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	DB16870
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16870.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16870.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16870.sdf