CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3084_s0 (1012)

Formula C₇H₁₇N₂O₂

MW 161.22

InChIKey NZUPCNDJBJXXRF-NNRRMLGUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.8767

PSA 52.32

MR 42.5188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.91218

PM7_Total_Energy_ev -2046.45517

PM7_Electronic_Energy_ev -11936.61794

PM7_Dipole_Debye 7.28839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.738

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 203.65

PM7_COSMO_Volue_cubic_ang 219.36

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 13.738

PM7_Energy_Gap_ev 9.592

PM7_Global_Hardness_ev 4.796

PM7_Global_Softness_ev 0.2085070892410342

PM7_Chemical_Potential_ev -8.942

PM7_Electronigativity_ev 8.942

PM7_Back_Donation_Energy_ev -1.199

PM7_Electrophilicity_ev 8.336047122602169

OPENEYE_Name [(2~{S})-2-carbamoyloxypropyl]-trimethyl-ammonium

SMILES C(=O)(N)OC(C)C[N+](C)(C)C

Canonical_SMILES C[C@@H](C[N+](C)(C)C)OC(=O)N

InChI 1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/fC7H17N2O2/h8H2/q+1

InChI_3D 1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1

AuxInfo 1/5/N:2,3,4,5,6,7,1,8,9,10,11/E:(2,3,4)/F:m/E:m/CRV:9+1,10-1/rA:28cCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1;s3s4s5s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s8;/rC:;-2.5,.866,0;-1.5,3.866,0;-.5,2.866,0;-2.5,2.866,0;-1.5,1.866,0;-1.5,.866,0;-.5,-.866,0;-1.5,2.866,0;1,0,0;-.5,.866,0;-2.5,1.366,0;-3,.866,0;-2.5,.366,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.5,3.366,0;-.5,2.366,0;0,2.866,0;-2.5,2.366,0;-2.5,3.366,0;-3,2.866,0;-2,1.866,0;-1,1.866,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;

Duplicates ChEBI3084_s0;ChEBI3085_m1_s0;ChEBI59260;ChEBI59261;ChEBI59262_m1;ChEBI59263_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3084_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3084_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3084_s0.sdf

Formula	C₇H₁₇N₂O₂
MW	161.22
InChIKey	NZUPCNDJBJXXRF-NNRRMLGUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.8767
PSA	52.32
MR	42.5188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.91218
PM7_Total_Energy_ev	-2046.45517
PM7_Electronic_Energy_ev	-11936.61794
PM7_Dipole_Debye	7.28839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.738
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	203.65
PM7_COSMO_Volue_cubic_ang	219.36
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	13.738
PM7_Energy_Gap_ev	9.592
PM7_Global_Hardness_ev	4.796
PM7_Global_Softness_ev	0.2085070892410342
PM7_Chemical_Potential_ev	-8.942
PM7_Electronigativity_ev	8.942
PM7_Back_Donation_Energy_ev	-1.199
PM7_Electrophilicity_ev	8.336047122602169
OPENEYE_Name	[(2~{S})-2-carbamoyloxypropyl]-trimethyl-ammonium
SMILES	C(=O)(N)OC(C)C[N+](C)(C)C
Canonical_SMILES	C[C@@H](C[N+](C)(C)C)OC(=O)N
InChI	1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/fC7H17N2O2/h8H2/q+1
InChI_3D	1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1
AuxInfo	1/5/N:2,3,4,5,6,7,1,8,9,10,11/E:(2,3,4)/F:m/E:m/CRV:9+1,10-1/rA:28cCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s1;s3s4s5s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s8;/rC:;-2.5,.866,0;-1.5,3.866,0;-.5,2.866,0;-2.5,2.866,0;-1.5,1.866,0;-1.5,.866,0;-.5,-.866,0;-1.5,2.866,0;1,0,0;-.5,.866,0;-2.5,1.366,0;-3,.866,0;-2.5,.366,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.5,3.366,0;-.5,2.366,0;0,2.866,0;-2.5,2.366,0;-2.5,3.366,0;-3,2.866,0;-2,1.866,0;-1,1.866,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	ChEBI3084_s0;ChEBI3085_m1_s0;ChEBI59260;ChEBI59261;ChEBI59262_m1;ChEBI59263_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3084_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3084_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3084_s0.sdf