CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4520 (1799)

Formula C₁₄H₂₁NO₄

MW 267.32

InChIKey LNJNFVJKDJYTEU-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.5139

PSA 56.79

MR 74.4407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.29358

PM7_Total_Energy_ev -3370.83115

PM7_Electronic_Energy_ev -22794.42155

PM7_Dipole_Debye 1.91378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 316.55

PM7_COSMO_Volue_cubic_ang 333.35

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.0735

PM7_Electronigativity_ev 4.0735

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 1.9751698904892274

OPENEYE_Name isopropyl ~{N}-(3,4-diethoxyphenyl)carbamate

SMILES c1cc(c(cc1NC(=O)OC(C)C)OCC)OCC

Canonical_SMILES CCOc1cc(ccc1OCC)NC(=O)OC(C)C

InChI 1/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,14,4,5,6,7,15,16,17,18,19/E:(3,4)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s8;s9;s10s11;s4s7;d7;s5s12;s6s13;s7s14;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3803,-1.3797,0;-4.1147,1.3681,0;1.7321,4.0104,0;2.2442,-2.8795,0;4.2442,-2.8824,0;-3.2502,1.8707,0;.866,3.5104,0;3.2442,-2.881,0;2.3818,-.3797,0;1.5136,-1.8784,0;-2.3856,2.3732,0;0,3.0104,0;3.2456,-1.881,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;2.2434,-3.3795,0;2.2449,-2.3795,0;1.7442,-2.8788,0;4.2449,-2.3824,0;4.2434,-3.3824,0;4.7442,-2.8831,0;-2.9989,1.4384,0;-3.5014,2.3029,0;.616,3.9434,0;1.116,3.0774,0;3.2434,-3.381,0;2.8151,-.1303,0;

Duplicates ChEBI4520

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4520.sdf

Formula	C₁₄H₂₁NO₄
MW	267.32
InChIKey	LNJNFVJKDJYTEU-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.5139
PSA	56.79
MR	74.4407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.29358
PM7_Total_Energy_ev	-3370.83115
PM7_Electronic_Energy_ev	-22794.42155
PM7_Dipole_Debye	1.91378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	316.55
PM7_COSMO_Volue_cubic_ang	333.35
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.0735
PM7_Electronigativity_ev	4.0735
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	1.9751698904892274
OPENEYE_Name	isopropyl ~{N}-(3,4-diethoxyphenyl)carbamate
SMILES	c1cc(c(cc1NC(=O)OC(C)C)OCC)OCC
Canonical_SMILES	CCOc1cc(ccc1OCC)NC(=O)OC(C)C
InChI	1/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,14,4,5,6,7,15,16,17,18,19/E:(3,4)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s8;s9;s10s11;s4s7;d7;s5s12;s6s13;s7s14;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3803,-1.3797,0;-4.1147,1.3681,0;1.7321,4.0104,0;2.2442,-2.8795,0;4.2442,-2.8824,0;-3.2502,1.8707,0;.866,3.5104,0;3.2442,-2.881,0;2.3818,-.3797,0;1.5136,-1.8784,0;-2.3856,2.3732,0;0,3.0104,0;3.2456,-1.881,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;2.2434,-3.3795,0;2.2449,-2.3795,0;1.7442,-2.8788,0;4.2449,-2.3824,0;4.2434,-3.3824,0;4.7442,-2.8831,0;-2.9989,1.4384,0;-3.5014,2.3029,0;.616,3.9434,0;1.116,3.0774,0;3.2434,-3.381,0;2.8151,-.1303,0;
Duplicates	ChEBI4520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4520.sdf