CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182394_p7 (97532)

Formula C₆H₁₄N₃O₂

MW 160.2

InChIKey ITPJUJKUKRFQHQ-PLZNEYOZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP 0.8278

PSA 102.19

MR 42.3035

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.36218

PM7_Total_Energy_ev -2069.20832

PM7_Electronic_Energy_ev -10577.36186

PM7_Dipole_Debye 13.94808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.441

PM7_LUMO_Energy_ev -4.38

PM7_COSMO_Area_square_ang 208.96

PM7_COSMO_Volue_cubic_ang 202.4

PM7_Electron_Affinity_ev 4.38

PM7_Ionization_Energy_ev 13.441

PM7_Energy_Gap_ev 9.061

PM7_Global_Hardness_ev 4.5305

PM7_Global_Softness_ev 0.2207261891623441

PM7_Chemical_Potential_ev -8.9105

PM7_Electronigativity_ev 8.9105

PM7_Back_Donation_Energy_ev -1.132625

PM7_Electrophilicity_ev 8.762499751683038

OPENEYE_Name diaminomethylene-(4-methoxy-4-oxo-butyl)ammonium

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

Canonical_SMILES COC(=O)CCC[NH]=C(N)N

InChI 1/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)/p+1/fC6H14N3O2/h9H,7-8H2/q+1

InChI_3D 1S/C6H14N3O2/c1-11-5(10)3-2-4-9-6(7)8/h9H,2-4,7-8H2,1H3

AuxInfo 1/1/N:3,5,4,6,1,2,8,9,7,10,11/E:(7,8)/F:m/E:m/rA:25nCCCCCCN+NNOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;d2s6;s2;s2;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;/rC:;-3,-3.4641,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.5,-4.3301,0;-3.5,-2.5981,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.25,-4.7631,0;-4,-4.3301,0;-4,-2.5981,0;-3.25,-2.1651,0;-1.75,-3.8971,0;

Duplicates ChEBI182394_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p7.sdf

Formula	C₆H₁₄N₃O₂
MW	160.2
InChIKey	ITPJUJKUKRFQHQ-PLZNEYOZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	0.8278
PSA	102.19
MR	42.3035
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.36218
PM7_Total_Energy_ev	-2069.20832
PM7_Electronic_Energy_ev	-10577.36186
PM7_Dipole_Debye	13.94808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.441
PM7_LUMO_Energy_ev	-4.38
PM7_COSMO_Area_square_ang	208.96
PM7_COSMO_Volue_cubic_ang	202.4
PM7_Electron_Affinity_ev	4.38
PM7_Ionization_Energy_ev	13.441
PM7_Energy_Gap_ev	9.061
PM7_Global_Hardness_ev	4.5305
PM7_Global_Softness_ev	0.2207261891623441
PM7_Chemical_Potential_ev	-8.9105
PM7_Electronigativity_ev	8.9105
PM7_Back_Donation_Energy_ev	-1.132625
PM7_Electrophilicity_ev	8.762499751683038
OPENEYE_Name	diaminomethylene-(4-methoxy-4-oxo-butyl)ammonium
SMILES	C(=O)(CCC[NH+]=C(N)N)OC
Canonical_SMILES	COC(=O)CCC[NH]=C(N)N
InChI	1/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)/p+1/fC6H14N3O2/h9H,7-8H2/q+1
InChI_3D	1S/C6H14N3O2/c1-11-5(10)3-2-4-9-6(7)8/h9H,2-4,7-8H2,1H3
AuxInfo	1/1/N:3,5,4,6,1,2,8,9,7,10,11/E:(7,8)/F:m/E:m/rA:25nCCCCCCN+NNOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;d2s6;s2;s2;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;/rC:;-3,-3.4641,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.5,-4.3301,0;-3.5,-2.5981,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.25,-4.7631,0;-4,-4.3301,0;-4,-2.5981,0;-3.25,-2.1651,0;-1.75,-3.8971,0;
Duplicates	ChEBI182394_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p7.sdf