CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34611 (11110)

Formula C₁₂H₁₅NO₃

MW 221.26

InChIKey DUEPRVBVGDRKAG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

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 2.2

logP 2.5092

PSA 47.56

MR 60.1277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.01276

PM7_Total_Energy_ev -2748.6262

PM7_Electronic_Energy_ev -17561.47758

PM7_Dipole_Debye 1.98379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 249.82

PM7_COSMO_Volue_cubic_ang 268.55

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.180880488768484

OPENEYE_Name (2,2-dimethyl-3~{H}-benzofuran-7-yl) ~{N}-methylcarbamate

SMILES c1cc2c(c(c1)OC(=O)NC)OC(C2)(C)C

Canonical_SMILES CNC(=O)Oc1cccc2c1OC(C2)(C)C

InChI 1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:10,11,12,1,2,3,8,4,6,5,7,9,13,14,16,15/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s8;s9;s9;;s7s12;d7;s5s9;s6s7;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-.8641,4.5138,0;.002,4.0138,0;-.8641,2.5138,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;-1.1141,4.0808,0;-.6141,4.9468,0;-1.2971,4.7638,0;.435,4.2638,0;

Duplicates ChEBI34611

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34611.sdf

Formula	C₁₂H₁₅NO₃
MW	221.26
InChIKey	DUEPRVBVGDRKAG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
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	2.2
logP	2.5092
PSA	47.56
MR	60.1277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.01276
PM7_Total_Energy_ev	-2748.6262
PM7_Electronic_Energy_ev	-17561.47758
PM7_Dipole_Debye	1.98379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	249.82
PM7_COSMO_Volue_cubic_ang	268.55
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.180880488768484
OPENEYE_Name	(2,2-dimethyl-3~{H}-benzofuran-7-yl) ~{N}-methylcarbamate
SMILES	c1cc2c(c(c1)OC(=O)NC)OC(C2)(C)C
Canonical_SMILES	CNC(=O)Oc1cccc2c1OC(C2)(C)C
InChI	1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:10,11,12,1,2,3,8,4,6,5,7,9,13,14,16,15/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s8;s9;s9;;s7s12;d7;s5s9;s6s7;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-.8641,4.5138,0;.002,4.0138,0;-.8641,2.5138,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;-1.1141,4.0808,0;-.6141,4.9468,0;-1.2971,4.7638,0;.435,4.2638,0;
Duplicates	ChEBI34611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34611.sdf