CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13143 (10900)

Formula C₁₈H₂₂O₃

MW 286.37

InChIKey KHLJKRBMZVNZOC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

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 3.88

logP 4.4528

PSA 46.53

MR 85.7598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.29118

PM7_Total_Energy_ev -3394.14295

PM7_Electronic_Energy_ev -25147.96481

PM7_Dipole_Debye 3.17974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 315.28

PM7_COSMO_Volue_cubic_ang 368.07

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 2.7847902846696266

OPENEYE_Name (3~{R})-3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic acid

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

Canonical_SMILES CC[C@@H](C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)OC

InChI 1/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,1,3,2,4,5,6,7,8,9,10,17,11,18,19,20,21/E:(2,3)(19,20)/F:12,13,14,15,16,1,3,2,4,5,6,7,8,9,10,17,11,18,20,19,21/E:(2,3)/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;;s12;s9s16;s11s13s14s17;d11;s11;s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/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;-1.2294,-1.8678,0;-1.8678,1.2294,0;-2.5959,-1.5037,0;-2.2319,-.1371,0;5.2056,1.0084,0;-1.3665,.3641,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-.2294,-1.8664,0;-1.7282,-2.7345,0;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;-1.4351,1.48,0;-2.1184,1.6621,0;-2.3004,.9788,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-3.0286,-1.7543,0;-1.7992,.1135,0;-2.4825,.2955,0;-2.6645,-.3878,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.7992,.1135,0;-.9339,.6147,0;-.6147,-.9339,0;-1.4776,-3.1672,0;

Duplicates DB13143

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13143.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13143.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13143.sdf

Formula	C₁₈H₂₂O₃
MW	286.37
InChIKey	KHLJKRBMZVNZOC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
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	3.88
logP	4.4528
PSA	46.53
MR	85.7598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.29118
PM7_Total_Energy_ev	-3394.14295
PM7_Electronic_Energy_ev	-25147.96481
PM7_Dipole_Debye	3.17974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	315.28
PM7_COSMO_Volue_cubic_ang	368.07
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	2.7847902846696266
OPENEYE_Name	(3~{R})-3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic acid
SMILES	c1cc(cc2c1cc(cc2)OC)C(CC)C(C(=O)O)(C)C
Canonical_SMILES	CC[C@@H](C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)OC
InChI	1/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,1,3,2,4,5,6,7,8,9,10,17,11,18,19,20,21/E:(2,3)(19,20)/F:12,13,14,15,16,1,3,2,4,5,6,7,8,9,10,17,11,18,20,19,21/E:(2,3)/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;;s12;s9s16;s11s13s14s17;d11;s11;s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/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;-1.2294,-1.8678,0;-1.8678,1.2294,0;-2.5959,-1.5037,0;-2.2319,-.1371,0;5.2056,1.0084,0;-1.3665,.3641,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-.2294,-1.8664,0;-1.7282,-2.7345,0;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;-1.4351,1.48,0;-2.1184,1.6621,0;-2.3004,.9788,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-3.0286,-1.7543,0;-1.7992,.1135,0;-2.4825,.2955,0;-2.6645,-.3878,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.7992,.1135,0;-.9339,.6147,0;-.6147,-.9339,0;-1.4776,-3.1672,0;
Duplicates	DB13143
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13143.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13143.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13143.sdf