CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34865_s0 (11306)

Formula C₁₇H₂₀O₃

MW 272.34

InChIKey OKLBSPJQRWHBMY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.1498

PSA 57.53

MR 81.2908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.58724

PM7_Total_Energy_ev -3244.6806

PM7_Electronic_Energy_ev -23359.14863

PM7_Dipole_Debye 1.00333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 295.17

PM7_COSMO_Volue_cubic_ang 346

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.972611736334405

OPENEYE_Name (3~{S})-3-(6-hydroxy-2-naphthyl)-2,2-dimethyl-pentanoic acid

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

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

InChI 1/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,3,2,4,5,6,7,8,9,10,16,11,17,19,18,20/E:(2,3)(19,20)/F:12,13,14,15,1,3,2,4,5,6,7,8,9,10,16,11,17,19,20,18/E:(2,3)/rA:40cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;s12;s9s15;s11s13s14s16;d11;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;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;-1.3665,.3641,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-.2294,-1.8664,0;4.3394,1.5081,0;-1.7282,-2.7345,0;.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;-1.7992,.1135,0;-.9339,.6147,0;-.6147,-.9339,0;4.3393,2.0081,0;-1.4776,-3.1672,0;

Duplicates ChEBI34865_s0;ChEBI79415;ChEBI79671

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34865_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34865_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34865_s0.sdf

Formula	C₁₇H₂₀O₃
MW	272.34
InChIKey	OKLBSPJQRWHBMY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.1498
PSA	57.53
MR	81.2908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.58724
PM7_Total_Energy_ev	-3244.6806
PM7_Electronic_Energy_ev	-23359.14863
PM7_Dipole_Debye	1.00333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	295.17
PM7_COSMO_Volue_cubic_ang	346
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.972611736334405
OPENEYE_Name	(3~{S})-3-(6-hydroxy-2-naphthyl)-2,2-dimethyl-pentanoic acid
SMILES	c1cc(cc2c1cc(cc2)O)C(CC)C(C(=O)O)(C)C
Canonical_SMILES	CC[C@H](C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)O
InChI	1/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,3,2,4,5,6,7,8,9,10,16,11,17,19,18,20/E:(2,3)(19,20)/F:12,13,14,15,1,3,2,4,5,6,7,8,9,10,16,11,17,19,20,18/E:(2,3)/rA:40cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;s12;s9s15;s11s13s14s16;d11;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;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;-1.3665,.3641,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-.2294,-1.8664,0;4.3394,1.5081,0;-1.7282,-2.7345,0;.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;-1.7992,.1135,0;-.9339,.6147,0;-.6147,-.9339,0;4.3393,2.0081,0;-1.4776,-3.1672,0;
Duplicates	ChEBI34865_s0;ChEBI79415;ChEBI79671
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34865_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34865_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34865_s0.sdf