CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184042_s0_p7 (98777)

Formula C₆H₁₅N₂O

MW 131.2

InChIKey YTIHIRCOUAPRCS-YEJAKVRYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP -0.0273

PSA 70.73

MR 37.8285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.72633

PM7_Total_Energy_ev -1601.47831

PM7_Electronic_Energy_ev -8278.35312

PM7_Dipole_Debye 7.68562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.584

PM7_LUMO_Energy_ev -4.166

PM7_COSMO_Area_square_ang 184.85

PM7_COSMO_Volue_cubic_ang 182.93

PM7_Electron_Affinity_ev 4.166

PM7_Ionization_Energy_ev 14.584

PM7_Energy_Gap_ev 10.418

PM7_Global_Hardness_ev 5.209

PM7_Global_Softness_ev 0.1919754271453254

PM7_Chemical_Potential_ev -9.375

PM7_Electronigativity_ev 9.375

PM7_Back_Donation_Energy_ev -1.30225

PM7_Electrophilicity_ev 8.436420138222308

OPENEYE_Name [(1~{S})-1-carbamoylpentyl]ammonium

SMILES C(=O)(C(CCCC)[NH3+])N

Canonical_SMILES CCCC[C@H]([NH3+])C(=O)N

InChI 1/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/p+1/fC6H15N2O/h7H,8H2/q+1

InChI_3D 1S/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:24cCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s1;s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI184042_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p7.sdf

Formula	C₆H₁₅N₂O
MW	131.2
InChIKey	YTIHIRCOUAPRCS-YEJAKVRYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	-0.0273
PSA	70.73
MR	37.8285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.72633
PM7_Total_Energy_ev	-1601.47831
PM7_Electronic_Energy_ev	-8278.35312
PM7_Dipole_Debye	7.68562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.584
PM7_LUMO_Energy_ev	-4.166
PM7_COSMO_Area_square_ang	184.85
PM7_COSMO_Volue_cubic_ang	182.93
PM7_Electron_Affinity_ev	4.166
PM7_Ionization_Energy_ev	14.584
PM7_Energy_Gap_ev	10.418
PM7_Global_Hardness_ev	5.209
PM7_Global_Softness_ev	0.1919754271453254
PM7_Chemical_Potential_ev	-9.375
PM7_Electronigativity_ev	9.375
PM7_Back_Donation_Energy_ev	-1.30225
PM7_Electrophilicity_ev	8.436420138222308
OPENEYE_Name	[(1~{S})-1-carbamoylpentyl]ammonium
SMILES	C(=O)(C(CCCC)[NH3+])N
Canonical_SMILES	CCCC[C@H]([NH3+])C(=O)N
InChI	1/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/p+1/fC6H15N2O/h7H,8H2/q+1
InChI_3D	1S/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:24cCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s1;s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI184042_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p7.sdf