CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183796 (98581)

Formula C₇H₁₈N₂O

MW 146.23

InChIKey MMMHAACFRAVQHI-KWXOLTSDNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

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 -0.26

logP -1.8391

PSA 61.32

MR 43.9875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 303.77585

PM7_Total_Energy_ev -1754.94352

PM7_Electronic_Energy_ev -9544.70303

PM7_Dipole_Debye 14.10472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.889

PM7_LUMO_Energy_ev -6.677

PM7_COSMO_Area_square_ang 211.81

PM7_COSMO_Volue_cubic_ang 208.94

PM7_Electron_Affinity_ev 6.677

PM7_Ionization_Energy_ev 16.889

PM7_Energy_Gap_ev 10.212

PM7_Global_Hardness_ev 5.106

PM7_Global_Softness_ev 0.19584802193497847

PM7_Chemical_Potential_ev -11.783

PM7_Electronigativity_ev 11.783

PM7_Back_Donation_Energy_ev -1.2765

PM7_Electrophilicity_ev 13.595680473952212

OPENEYE_Name 4-azaniumylbutyl(3-oxopropyl)ammonium

SMILES C(=O)CC[NH2+]CCCC[NH3+]

Canonical_SMILES O=CCC[NH2+]CCCC[NH3+]

InChI 1/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2/fC7H18N2O/h8-9H/q+2

InChI_3D 1S/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2

AuxInfo 1/1/N:3,4,2,6,7,5,1,8,9,10/F:m/rA:28nCCCCCCCN+N+OHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;s6;s5s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:;-.5,-.866,0;-3,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-3.5,-6.0622,0;-2,-3.4641,0;-4,-6.9282,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI183796;ChEBI183797_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183796.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183796.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183796.sdf

Formula	C₇H₁₈N₂O
MW	146.23
InChIKey	MMMHAACFRAVQHI-KWXOLTSDNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
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	-0.26
logP	-1.8391
PSA	61.32
MR	43.9875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	303.77585
PM7_Total_Energy_ev	-1754.94352
PM7_Electronic_Energy_ev	-9544.70303
PM7_Dipole_Debye	14.10472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.889
PM7_LUMO_Energy_ev	-6.677
PM7_COSMO_Area_square_ang	211.81
PM7_COSMO_Volue_cubic_ang	208.94
PM7_Electron_Affinity_ev	6.677
PM7_Ionization_Energy_ev	16.889
PM7_Energy_Gap_ev	10.212
PM7_Global_Hardness_ev	5.106
PM7_Global_Softness_ev	0.19584802193497847
PM7_Chemical_Potential_ev	-11.783
PM7_Electronigativity_ev	11.783
PM7_Back_Donation_Energy_ev	-1.2765
PM7_Electrophilicity_ev	13.595680473952212
OPENEYE_Name	4-azaniumylbutyl(3-oxopropyl)ammonium
SMILES	C(=O)CC[NH2+]CCCC[NH3+]
Canonical_SMILES	O=CCC[NH2+]CCCC[NH3+]
InChI	1/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2/fC7H18N2O/h8-9H/q+2
InChI_3D	1S/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2
AuxInfo	1/1/N:3,4,2,6,7,5,1,8,9,10/F:m/rA:28nCCCCCCCN+N+OHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;s6;s5s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:;-.5,-.866,0;-3,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-3.5,-6.0622,0;-2,-3.4641,0;-4,-6.9282,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI183796;ChEBI183797_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183796.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183796.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183796.sdf