CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35414_p0 (11520)

Formula C₅H₁₂N₂O

MW 116.16

InChIKey YFZBPSXRYCOKCW-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 0.5625

PSA 55.12

MR 31.8581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.79532

PM7_Total_Energy_ev -1444.43188

PM7_Electronic_Energy_ev -6690.62947

PM7_Dipole_Debye 5.42674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev 1.41

PM7_COSMO_Area_square_ang 167.14

PM7_COSMO_Volue_cubic_ang 160.17

PM7_Electron_Affinity_ev -1.41

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 11.012

PM7_Global_Hardness_ev 5.506

PM7_Global_Softness_ev 0.18162005085361424

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -1.3765

PM7_Electrophilicity_ev 1.5235394115510352

OPENEYE_Name ~{N}-(3-aminopropyl)acetamide

SMILES C(=O)(C)NCCCN

Canonical_SMILES CC(=O)NCCCN

InChI 1/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/f/h7H

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

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/F:m/rA:20nCCCCCNNOHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;

Duplicates ChEBI35414_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p0.sdf

Formula	C₅H₁₂N₂O
MW	116.16
InChIKey	YFZBPSXRYCOKCW-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	0.5625
PSA	55.12
MR	31.8581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.79532
PM7_Total_Energy_ev	-1444.43188
PM7_Electronic_Energy_ev	-6690.62947
PM7_Dipole_Debye	5.42674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	1.41
PM7_COSMO_Area_square_ang	167.14
PM7_COSMO_Volue_cubic_ang	160.17
PM7_Electron_Affinity_ev	-1.41
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	11.012
PM7_Global_Hardness_ev	5.506
PM7_Global_Softness_ev	0.18162005085361424
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-1.3765
PM7_Electrophilicity_ev	1.5235394115510352
OPENEYE_Name	~{N}-(3-aminopropyl)acetamide
SMILES	C(=O)(C)NCCCN
Canonical_SMILES	CC(=O)NCCCN
InChI	1/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/F:m/rA:20nCCCCCNNOHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;
Duplicates	ChEBI35414_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35414_p0.sdf