CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00788 (886)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey CMWTZPSULFXXJA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.0365

PSA 46.53

MR 66.7918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.72689

PM7_Total_Energy_ev -2794.38379

PM7_Electronic_Energy_ev -17188.41867

PM7_Dipole_Debye 1.71851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 260.32

PM7_COSMO_Volue_cubic_ang 278.96

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.778243117776912

OPENEYE_Name (2~{S})-2-(6-methoxy-2-naphthyl)propanoic acid

SMILES c1cc(cc2c1cc(cc2)OC)C(C(=O)O)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C

InChI 1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

AuxInfo 1/1/N:12,13,3,1,2,4,5,6,14,9,7,8,10,11,15,16,17/E:(15,16)/F:12,13,3,1,2,4,5,6,14,9,7,8,10,11,16,15,17/rA:31cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s9s11s12;d11;s11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s16;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-.8653,-.5012,0;-1.7292,-2.0025,0;-2.5974,-.5037,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-.6147,-.9339,0;-3.03,-.7543,0;

Duplicates DB00788

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00788.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00788.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00788.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	CMWTZPSULFXXJA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.0365
PSA	46.53
MR	66.7918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.72689
PM7_Total_Energy_ev	-2794.38379
PM7_Electronic_Energy_ev	-17188.41867
PM7_Dipole_Debye	1.71851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	260.32
PM7_COSMO_Volue_cubic_ang	278.96
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.778243117776912
OPENEYE_Name	(2~{S})-2-(6-methoxy-2-naphthyl)propanoic acid
SMILES	c1cc(cc2c1cc(cc2)OC)C(C(=O)O)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C
InChI	1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
AuxInfo	1/1/N:12,13,3,1,2,4,5,6,14,9,7,8,10,11,15,16,17/E:(15,16)/F:12,13,3,1,2,4,5,6,14,9,7,8,10,11,16,15,17/rA:31cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s9s11s12;d11;s11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s16;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-.8653,-.5012,0;-1.7292,-2.0025,0;-2.5974,-.5037,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-.6147,-.9339,0;-3.03,-.7543,0;
Duplicates	DB00788
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00788.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00788.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00788.sdf