CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51051_p7 (14596)

Formula C₉H₁₉N₂O₂

MW 187.26

InChIKey VYYITLJUFOHZTF-JPSBADSZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP -0.554

PSA 62.78

MR 52.6381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.838

PM7_Total_Energy_ev -2319.51083

PM7_Electronic_Energy_ev -13876.12792

PM7_Dipole_Debye 7.69408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.831

PM7_LUMO_Energy_ev -3.076

PM7_COSMO_Area_square_ang 242.45

PM7_COSMO_Volue_cubic_ang 250.79

PM7_Electron_Affinity_ev 3.076

PM7_Ionization_Energy_ev 12.831

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -7.9535

PM7_Electronigativity_ev 7.9535

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 6.4846911583803175

OPENEYE_Name 3-acetamidopropyl(4-oxobutyl)ammonium

SMILES C(=O)CCC[NH2+]CCCNC(=O)C

Canonical_SMILES O=CCCC[NH2+]CCCNC(=O)C

InChI 1/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1/fC9H19N2O2/h10-11H/q+1

InChI_3D 1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1

AuxInfo 1/1/N:3,5,4,6,7,9,8,1,2,11,10,12,13/F:m/rA:32nCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;;s5;s6;s6;s2s8;s7s9;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-3.5,-7.7942,0;-4,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-4,-6.9282,0;-2,-3.4641,0;1,0,0;-2.5,-7.7942,0;-.25,.433,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.5,-6.9282,0;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI51051_p7;ChEBI58858

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p7.sdf

Formula	C₉H₁₉N₂O₂
MW	187.26
InChIKey	VYYITLJUFOHZTF-JPSBADSZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	-0.554
PSA	62.78
MR	52.6381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.838
PM7_Total_Energy_ev	-2319.51083
PM7_Electronic_Energy_ev	-13876.12792
PM7_Dipole_Debye	7.69408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.831
PM7_LUMO_Energy_ev	-3.076
PM7_COSMO_Area_square_ang	242.45
PM7_COSMO_Volue_cubic_ang	250.79
PM7_Electron_Affinity_ev	3.076
PM7_Ionization_Energy_ev	12.831
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-7.9535
PM7_Electronigativity_ev	7.9535
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	6.4846911583803175
OPENEYE_Name	3-acetamidopropyl(4-oxobutyl)ammonium
SMILES	C(=O)CCC[NH2+]CCCNC(=O)C
Canonical_SMILES	O=CCCC[NH2+]CCCNC(=O)C
InChI	1/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1/fC9H19N2O2/h10-11H/q+1
InChI_3D	1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1
AuxInfo	1/1/N:3,5,4,6,7,9,8,1,2,11,10,12,13/F:m/rA:32nCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;;s5;s6;s6;s2s8;s7s9;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-3.5,-7.7942,0;-4,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-4,-6.9282,0;-2,-3.4641,0;1,0,0;-2.5,-7.7942,0;-.25,.433,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.5,-6.9282,0;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI51051_p7;ChEBI58858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p7.sdf