CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34938 (11368)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey ISRUGXGCCGIOQO-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.5829

PSA 47.56

MR 57.2377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.20626

PM7_Total_Energy_ev -2625.54767

PM7_Electronic_Energy_ev -16090.63891

PM7_Dipole_Debye 3.37238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 247.29

PM7_COSMO_Volue_cubic_ang 262.52

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.3290390692640695

OPENEYE_Name (2-isopropoxyphenyl) ~{N}-methylcarbamate

SMILES c1ccc(c(c1)OC(=O)NC)OC(C)C

Canonical_SMILES CNC(=O)Oc1ccccc1OC(C)C

InChI 1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,2,1,4,3,11,6,5,7,12,13,15,14/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9;s7s10;d7;s5s7;s6s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;-1.366,3.3944,0;-.366,5.1264,0;3.47,2.995,0;-.866,4.2604,0;2.6054,3.4976,0;.8734,3.5027,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.2187,2.5628,0;3.7213,3.4273,0;3.9023,2.7438,0;-1.299,4.5104,0;2.6069,3.9976,0;

Duplicates ChEBI34938

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34938.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	ISRUGXGCCGIOQO-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.5829
PSA	47.56
MR	57.2377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.20626
PM7_Total_Energy_ev	-2625.54767
PM7_Electronic_Energy_ev	-16090.63891
PM7_Dipole_Debye	3.37238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	247.29
PM7_COSMO_Volue_cubic_ang	262.52
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.3290390692640695
OPENEYE_Name	(2-isopropoxyphenyl) ~{N}-methylcarbamate
SMILES	c1ccc(c(c1)OC(=O)NC)OC(C)C
Canonical_SMILES	CNC(=O)Oc1ccccc1OC(C)C
InChI	1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,2,1,4,3,11,6,5,7,12,13,15,14/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9;s7s10;d7;s5s7;s6s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;-1.366,3.3944,0;-.366,5.1264,0;3.47,2.995,0;-.866,4.2604,0;2.6054,3.4976,0;.8734,3.5027,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.2187,2.5628,0;3.7213,3.4273,0;3.9023,2.7438,0;-1.299,4.5104,0;2.6069,3.9976,0;
Duplicates	ChEBI34938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34938.sdf