CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193754 (107063)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey PRCGIFCKPACTDG-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.9139

PSA 66.4

MR 56.0115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.84874

PM7_Total_Energy_ev -2599.48693

PM7_Electronic_Energy_ev -14705.76624

PM7_Dipole_Debye 4.80165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 244.08

PM7_COSMO_Volue_cubic_ang 254.27

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -5.5485

PM7_Electronigativity_ev 5.5485

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 3.524424985689754

OPENEYE_Name 4-(isopropylcarbamoyl)benzoic acid

SMILES c1cc(ccc1C(=O)NC(C)C)C(=O)O

Canonical_SMILES CC(NC(=O)c1ccc(cc1)C(=O)O)C

InChI 1/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

AuxInfo 1/1/N:9,10,1,2,3,4,11,5,6,7,8,12,13,14,15/E:(1,2)(3,4)(5,6)(14,15)/F:9,10,1,2,3,4,11,5,6,7,8,12,13,15,14/E:(1,2)(3,4)(5,6)/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;s9s10;s7s11;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.134,-2.5,0;-1.866,-2.5,0;-.866,-2.5,0;-.866,-1.5,0;.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;-.866,-3,0;-1.299,-1.25,0;-.866,4.0104,0;

Duplicates ChEBI193754

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193754.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193754.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193754.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	PRCGIFCKPACTDG-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.9139
PSA	66.4
MR	56.0115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.84874
PM7_Total_Energy_ev	-2599.48693
PM7_Electronic_Energy_ev	-14705.76624
PM7_Dipole_Debye	4.80165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	244.08
PM7_COSMO_Volue_cubic_ang	254.27
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-5.5485
PM7_Electronigativity_ev	5.5485
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	3.524424985689754
OPENEYE_Name	4-(isopropylcarbamoyl)benzoic acid
SMILES	c1cc(ccc1C(=O)NC(C)C)C(=O)O
Canonical_SMILES	CC(NC(=O)c1ccc(cc1)C(=O)O)C
InChI	1/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
AuxInfo	1/1/N:9,10,1,2,3,4,11,5,6,7,8,12,13,14,15/E:(1,2)(3,4)(5,6)(14,15)/F:9,10,1,2,3,4,11,5,6,7,8,12,13,15,14/E:(1,2)(3,4)(5,6)/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;s9s10;s7s11;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.134,-2.5,0;-1.866,-2.5,0;-.866,-2.5,0;-.866,-1.5,0;.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;-.866,-3,0;-1.299,-1.25,0;-.866,4.0104,0;
Duplicates	ChEBI193754
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193754.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193754.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193754.sdf