CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188751_p0 (103042)

Formula C₈H₁₈N₂O₃

MW 190.24

InChIKey OKYUIKBFUVQYSQ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.8827

PSA 73.58

MR 48.8761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.81843

PM7_Total_Energy_ev -2483.40133

PM7_Electronic_Energy_ev -14227.88244

PM7_Dipole_Debye 3.10661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 244.84

PM7_COSMO_Volue_cubic_ang 247.57

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 2.4265369045185032

OPENEYE_Name ~{tert}-butyl ~{N}-(3-aminopropoxy)carbamate

SMILES C(=O)(NOCCCN)OC(C)(C)C

Canonical_SMILES NCCCONC(=O)OC(C)(C)C

InChI 1/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11,13,12/E:(1,2,3)/F:m/E:m/rA:31nCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s4;s6;s1;d1;s1s8;s7s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;/rC:;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-1,-3.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1.5,.866,0;-2,-5.1962,0;-.5,-.866,0;1,0,0;-.5,.866,0;0,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-1,-.866,0;

Duplicates ChEBI188751_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p0.sdf

Formula	C₈H₁₈N₂O₃
MW	190.24
InChIKey	OKYUIKBFUVQYSQ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.8827
PSA	73.58
MR	48.8761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.81843
PM7_Total_Energy_ev	-2483.40133
PM7_Electronic_Energy_ev	-14227.88244
PM7_Dipole_Debye	3.10661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	244.84
PM7_COSMO_Volue_cubic_ang	247.57
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	2.4265369045185032
OPENEYE_Name	~{tert}-butyl ~{N}-(3-aminopropoxy)carbamate
SMILES	C(=O)(NOCCCN)OC(C)(C)C
Canonical_SMILES	NCCCONC(=O)OC(C)(C)C
InChI	1/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11,13,12/E:(1,2,3)/F:m/E:m/rA:31nCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s4;s6;s1;d1;s1s8;s7s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;/rC:;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-1,-3.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1.5,.866,0;-2,-5.1962,0;-.5,-.866,0;1,0,0;-.5,.866,0;0,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-1,-.866,0;
Duplicates	ChEBI188751_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p0.sdf