CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35414_p7 (11521)

Formula C₅H₁₃N₂O

MW 117.17

InChIKey YFZBPSXRYCOKCW-MPKWQTMRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP -0.8546

PSA 56.74

MR 33.1158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.52768

PM7_Total_Energy_ev -1451.91406

PM7_Electronic_Energy_ev -7173.90977

PM7_Dipole_Debye 4.80428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.104

PM7_LUMO_Energy_ev -3.092

PM7_COSMO_Area_square_ang 160.86

PM7_COSMO_Volue_cubic_ang 156.64

PM7_Electron_Affinity_ev 3.092

PM7_Ionization_Energy_ev 14.104

PM7_Energy_Gap_ev 11.012

PM7_Global_Hardness_ev 5.506

PM7_Global_Softness_ev 0.18162005085361424

PM7_Chemical_Potential_ev -8.598

PM7_Electronigativity_ev 8.598

PM7_Back_Donation_Energy_ev -1.3765

PM7_Electrophilicity_ev 6.713185978932074

OPENEYE_Name 3-acetamidopropylammonium

SMILES C(=O)(C)NCCC[NH3+]

Canonical_SMILES CC(=O)NCCC[NH3+]

InChI 1/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1/fC5H13N2O/h6-7H/q+1

InChI_3D 1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/F:m/rA:21nCCCCCN+NOHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;/rC:;-.5,-.866,0;-2.5,.866,0;-2.5,1.866,0;-1.5,.866,0;-2.5,2.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-3,.866,0;-2,1.866,0;-3,1.866,0;-1.5,.366,0;-1.5,1.366,0;-2,2.866,0;-3,2.866,0;-.25,1.299,0;-2.5,3.366,0;

Duplicates ChEBI35414_p7;ChEBI70988

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p7.sdf

Formula	C₅H₁₃N₂O
MW	117.17
InChIKey	YFZBPSXRYCOKCW-MPKWQTMRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	-0.8546
PSA	56.74
MR	33.1158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.52768
PM7_Total_Energy_ev	-1451.91406
PM7_Electronic_Energy_ev	-7173.90977
PM7_Dipole_Debye	4.80428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.104
PM7_LUMO_Energy_ev	-3.092
PM7_COSMO_Area_square_ang	160.86
PM7_COSMO_Volue_cubic_ang	156.64
PM7_Electron_Affinity_ev	3.092
PM7_Ionization_Energy_ev	14.104
PM7_Energy_Gap_ev	11.012
PM7_Global_Hardness_ev	5.506
PM7_Global_Softness_ev	0.18162005085361424
PM7_Chemical_Potential_ev	-8.598
PM7_Electronigativity_ev	8.598
PM7_Back_Donation_Energy_ev	-1.3765
PM7_Electrophilicity_ev	6.713185978932074
OPENEYE_Name	3-acetamidopropylammonium
SMILES	C(=O)(C)NCCC[NH3+]
Canonical_SMILES	CC(=O)NCCC[NH3+]
InChI	1/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1/fC5H13N2O/h6-7H/q+1
InChI_3D	1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/F:m/rA:21nCCCCCN+NOHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;/rC:;-.5,-.866,0;-2.5,.866,0;-2.5,1.866,0;-1.5,.866,0;-2.5,2.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-3,.866,0;-2,1.866,0;-3,1.866,0;-1.5,.366,0;-1.5,1.366,0;-2,2.866,0;-3,2.866,0;-.25,1.299,0;-2.5,3.366,0;
Duplicates	ChEBI35414_p7;ChEBI70988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p7.sdf