CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3419_s0 (1243)

Formula C₁₂H₂₄N₂O₄

MW 260.33

InChIKey OFZCIYFFPZCNJE-BDCRCPFKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.1139

PSA 90.65

MR 68.3951

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.07032

PM7_Total_Energy_ev -3353.39757

PM7_Electronic_Energy_ev -23299.1186

PM7_Dipole_Debye 0.5433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 317.75

PM7_COSMO_Volue_cubic_ang 342.9

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.82

PM7_Global_Hardness_ev 5.41

PM7_Global_Softness_ev 0.18484288354898337

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.3525

PM7_Electrophilicity_ev 1.7464333641404806

OPENEYE_Name [(2~{R})-2-(carbamoyloxymethyl)-2-methyl-pentyl] ~{N}-isopropylcarbamate

SMILES C(=O)(N)OCC(C)(CCC)COC(=O)NC(C)C

Canonical_SMILES CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C

InChI 1/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/f/h14H,13H2

InChI_3D 1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,1,2,12,13,14,15,16,17,18/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;;;s4s5;s6s8s9s10;s1;s2s11;d1;d2;s1s9;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;/rC:;-3.366,-1.634,0;-5.5,.866,0;-4.5981,-2.5,0;-5.9641,-2.134,0;-2.5,1.866,0;-4.5,.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,-.134,0;-5.0981,-1.634,0;-2.5,.866,0;-.5,-.866,0;-4.2321,-1.134,0;1,0,0;-3.366,-2.634,0;-.5,.866,0;-2.5,-1.134,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-5.0311,-2.75,0;-4.3481,-2.933,0;-4.1651,-2.25,0;-5.7141,-2.567,0;-6.2141,-1.701,0;-6.3971,-2.384,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-4.5,1.366,0;-4.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3,-.134,0;-2,-.134,0;-5.3481,-1.201,0;-.25,-1.299,0;-1,-.866,0;-4.2321,-.634,0;

Duplicates ChEBI3419_s0;ChEBI59334;ChEBI59336

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3419_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3419_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3419_s0.sdf

Formula	C₁₂H₂₄N₂O₄
MW	260.33
InChIKey	OFZCIYFFPZCNJE-BDCRCPFKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.1139
PSA	90.65
MR	68.3951
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.07032
PM7_Total_Energy_ev	-3353.39757
PM7_Electronic_Energy_ev	-23299.1186
PM7_Dipole_Debye	0.5433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	317.75
PM7_COSMO_Volue_cubic_ang	342.9
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.82
PM7_Global_Hardness_ev	5.41
PM7_Global_Softness_ev	0.18484288354898337
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.3525
PM7_Electrophilicity_ev	1.7464333641404806
OPENEYE_Name	[(2~{R})-2-(carbamoyloxymethyl)-2-methyl-pentyl] ~{N}-isopropylcarbamate
SMILES	C(=O)(N)OCC(C)(CCC)COC(=O)NC(C)C
Canonical_SMILES	CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C
InChI	1/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/f/h14H,13H2
InChI_3D	1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,1,2,12,13,14,15,16,17,18/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;;;s4s5;s6s8s9s10;s1;s2s11;d1;d2;s1s9;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;/rC:;-3.366,-1.634,0;-5.5,.866,0;-4.5981,-2.5,0;-5.9641,-2.134,0;-2.5,1.866,0;-4.5,.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,-.134,0;-5.0981,-1.634,0;-2.5,.866,0;-.5,-.866,0;-4.2321,-1.134,0;1,0,0;-3.366,-2.634,0;-.5,.866,0;-2.5,-1.134,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-5.0311,-2.75,0;-4.3481,-2.933,0;-4.1651,-2.25,0;-5.7141,-2.567,0;-6.2141,-1.701,0;-6.3971,-2.384,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-4.5,1.366,0;-4.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3,-.134,0;-2,-.134,0;-5.3481,-1.201,0;-.25,-1.299,0;-1,-.866,0;-4.2321,-.634,0;
Duplicates	ChEBI3419_s0;ChEBI59334;ChEBI59336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3419_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3419_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3419_s0.sdf