CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09212_s0 (8867)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey YMBXTVYHTMGZDW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 1.91

logP 2.7864

PSA 54.37

MR 69.8808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.36931

PM7_Total_Energy_ev -2972.19504

PM7_Electronic_Energy_ev -19407.96002

PM7_Dipole_Debye 2.95669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 282.4

PM7_COSMO_Volue_cubic_ang 310.06

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 2.3965236195674993

OPENEYE_Name (2~{S})-2-[4-[[(1~{R})-2-oxocyclopentyl]methyl]phenyl]propanoic acid

SMILES c1cc(ccc1CC2C(=O)CCC2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)C[C@H]1CCCC1=O)C

InChI 1/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10-,13+/m0/s1

AuxInfo 1/1/N:13,10,11,9,1,2,3,4,14,15,5,6,12,7,8,16,17,18/E:(5,6)(7,8)(17,18)/F:13,10,11,9,1,2,3,4,14,15,5,6,12,7,8,16,18,17/E:(5,6)(7,8)/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s7s11;;s5s12;s6s8s13;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9943,-2.6435,0;0,4.7604,0;-1.4011,-3.5585,0;-.6578,-4.23,0;.2119,-3.7275,0;0,-2.75,0;-1,3.7604,0;0,-1,0;0,3.7604,0;-1.4937,-1.7771,0;-.866,5.2604,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;.687,-3.5717,0;.416,-4.184,0;.4972,-2.6967,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;.866,5.7604,0;

Duplicates DB09212_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09212_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09212_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09212_s0.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	YMBXTVYHTMGZDW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	1.91
logP	2.7864
PSA	54.37
MR	69.8808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.36931
PM7_Total_Energy_ev	-2972.19504
PM7_Electronic_Energy_ev	-19407.96002
PM7_Dipole_Debye	2.95669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	282.4
PM7_COSMO_Volue_cubic_ang	310.06
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	2.3965236195674993
OPENEYE_Name	(2~{S})-2-[4-[[(1~{R})-2-oxocyclopentyl]methyl]phenyl]propanoic acid
SMILES	c1cc(ccc1CC2C(=O)CCC2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)C[C@H]1CCCC1=O)C
InChI	1/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10-,13+/m0/s1
AuxInfo	1/1/N:13,10,11,9,1,2,3,4,14,15,5,6,12,7,8,16,17,18/E:(5,6)(7,8)(17,18)/F:13,10,11,9,1,2,3,4,14,15,5,6,12,7,8,16,18,17/E:(5,6)(7,8)/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s7s11;;s5s12;s6s8s13;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9943,-2.6435,0;0,4.7604,0;-1.4011,-3.5585,0;-.6578,-4.23,0;.2119,-3.7275,0;0,-2.75,0;-1,3.7604,0;0,-1,0;0,3.7604,0;-1.4937,-1.7771,0;-.866,5.2604,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;.687,-3.5717,0;.416,-4.184,0;.4972,-2.6967,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;.866,5.7604,0;
Duplicates	DB09212_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09212_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09212_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09212_s0.sdf