CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16829 (13120)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey JLIDBLDQVAYHNE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.2499

PSA 74.6

MR 73.5946

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.37592

PM7_Total_Energy_ev -3293.74029

PM7_Electronic_Energy_ev -22920.6908

PM7_Dipole_Debye 3.08396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 290.3

PM7_COSMO_Volue_cubic_ang 338.87

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -5.505

PM7_Electronigativity_ev 5.505

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 3.4020010103277953

OPENEYE_Name (2~{Z},4~{E})-5-[(1~{S})-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid

SMILES C1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)C

Canonical_SMILES OC(=O)/C=C(C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C

InChI 1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

AuxInfo 1/1/N:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,16,17,18,19/E:(3,4)(17,18)/F:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,16,18,17,19/E:(3,4)/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s5;s3;s2s6;s9s10;s2;s7;s11;s11;d3;d8;s8;s10;s1;s4;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-4.8634,2.5494,0;-2.5903,1.1954,0;-4.2191,1.7846,0;-4.5232,3.4898,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;-.6443,2.7752,0;1.1275,3.3488,0;1.7328,-.0038,0;-3.5387,3.6653,0;-5.1675,4.2545,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-5.3556,2.4616,0;-2.7604,.7252,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.9974,4.7247,0;-1.9652,3.2297,0;

Duplicates DB16829

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16829.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16829.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16829.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	JLIDBLDQVAYHNE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.2499
PSA	74.6
MR	73.5946
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.37592
PM7_Total_Energy_ev	-3293.74029
PM7_Electronic_Energy_ev	-22920.6908
PM7_Dipole_Debye	3.08396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	290.3
PM7_COSMO_Volue_cubic_ang	338.87
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-5.505
PM7_Electronigativity_ev	5.505
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	3.4020010103277953
OPENEYE_Name	(2~{Z},4~{E})-5-[(1~{S})-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid
SMILES	C1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)C
Canonical_SMILES	OC(=O)/C=C(C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
InChI	1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
AuxInfo	1/1/N:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,16,17,18,19/E:(3,4)(17,18)/F:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,16,18,17,19/E:(3,4)/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s5;s3;s2s6;s9s10;s2;s7;s11;s11;d3;d8;s8;s10;s1;s4;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-4.8634,2.5494,0;-2.5903,1.1954,0;-4.2191,1.7846,0;-4.5232,3.4898,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;-.6443,2.7752,0;1.1275,3.3488,0;1.7328,-.0038,0;-3.5387,3.6653,0;-5.1675,4.2545,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-5.3556,2.4616,0;-2.7604,.7252,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.9974,4.7247,0;-1.9652,3.2297,0;
Duplicates	DB16829
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16829.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16829.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16829.sdf