CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11449_s0 (9200)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey CZGIRAWWWHPJHM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.3435

PSA 63.6

MR 66.9158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.39315

PM7_Total_Energy_ev -3088.6264

PM7_Electronic_Energy_ev -19958.12393

PM7_Dipole_Debye 2.80106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.359

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 272.58

PM7_COSMO_Volue_cubic_ang 305.91

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 10.359

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -5.6365

PM7_Electronigativity_ev 5.6365

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 3.36369849126522

OPENEYE_Name 2-[(1~{R})-1-ethyl-1-methyl-prop-2-ynoxy]carbonylbenzoic acid

SMILES C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O

Canonical_SMILES CC[C@@](OC(=O)c1ccccc1C(=O)O)(C#C)C

InChI 1/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)/t14-/m0/s1

AuxInfo 1/1/N:1,11,12,2,13,3,4,5,6,7,8,9,10,14,15,17,16,18/E:(15,16)/F:1,11,12,2,13,3,4,5,6,7,8,9,10,14,17,15,16,18/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s8;;;s11;s2s12s13;d9;d10;s9;s10s14;s1;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s17;/rC:-.866,6.5104,0;-.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;-2.866,4.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;-.866,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;2.1717,3.2489,0;

Duplicates DB11449_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11449_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11449_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11449_s0.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	CZGIRAWWWHPJHM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.3435
PSA	63.6
MR	66.9158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.39315
PM7_Total_Energy_ev	-3088.6264
PM7_Electronic_Energy_ev	-19958.12393
PM7_Dipole_Debye	2.80106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.359
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	272.58
PM7_COSMO_Volue_cubic_ang	305.91
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	10.359
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-5.6365
PM7_Electronigativity_ev	5.6365
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	3.36369849126522
OPENEYE_Name	2-[(1~{R})-1-ethyl-1-methyl-prop-2-ynoxy]carbonylbenzoic acid
SMILES	C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O
Canonical_SMILES	CC[C@@](OC(=O)c1ccccc1C(=O)O)(C#C)C
InChI	1/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)/t14-/m0/s1
AuxInfo	1/1/N:1,11,12,2,13,3,4,5,6,7,8,9,10,14,15,17,16,18/E:(15,16)/F:1,11,12,2,13,3,4,5,6,7,8,9,10,14,17,15,16,18/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s8;;;s11;s2s12s13;d9;d10;s9;s10s14;s1;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s17;/rC:-.866,6.5104,0;-.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;-2.866,4.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;-.866,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;2.1717,3.2489,0;
Duplicates	DB11449_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11449_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11449_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11449_s0.sdf