CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17927_p7 (6717)

Formula C₉H₂₃N₃O

MW 189.3

InChIKey MQTAVJHICJWXBR-JEBRNGCKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 36

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -1.511

PSA 73.35

MR 56.4032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.87954

PM7_Total_Energy_ev -2255.91599

PM7_Electronic_Energy_ev -14471.3354

PM7_Dipole_Debye 18.07316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.813

PM7_LUMO_Energy_ev -6.421

PM7_COSMO_Area_square_ang 255.25

PM7_COSMO_Volue_cubic_ang 265.25

PM7_Electron_Affinity_ev 6.421

PM7_Ionization_Energy_ev 15.813

PM7_Energy_Gap_ev 9.392

PM7_Global_Hardness_ev 4.696

PM7_Global_Softness_ev 0.21294718909710392

PM7_Chemical_Potential_ev -11.117

PM7_Electronigativity_ev 11.117

PM7_Back_Donation_Energy_ev -1.174

PM7_Electrophilicity_ev 13.158825489778534

OPENEYE_Name 3-acetamidopropyl(4-azaniumylbutyl)ammonium

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

Canonical_SMILES [NH3+]CCCC[NH2+]CCCNC(=O)C

InChI 1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2/fC9H23N3O/h10-12H/q+2

InChI_3D 1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/F:m/rA:36nCCCCCCCCCN+NN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3;s4;s5;s5;s6;s1s8;s7s9;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s10;s12;/rC:;-.5,-.866,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;4,8.6603,0;-.5,.866,0;1.5,4.3301,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.933,4.0801,0;4.25,9.0933,0;1.067,4.5801,0;

Duplicates ChEBI17927_p7;ChEBI58324

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p7.sdf

Formula	C₉H₂₃N₃O
MW	189.3
InChIKey	MQTAVJHICJWXBR-JEBRNGCKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	36
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-1.511
PSA	73.35
MR	56.4032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.87954
PM7_Total_Energy_ev	-2255.91599
PM7_Electronic_Energy_ev	-14471.3354
PM7_Dipole_Debye	18.07316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.813
PM7_LUMO_Energy_ev	-6.421
PM7_COSMO_Area_square_ang	255.25
PM7_COSMO_Volue_cubic_ang	265.25
PM7_Electron_Affinity_ev	6.421
PM7_Ionization_Energy_ev	15.813
PM7_Energy_Gap_ev	9.392
PM7_Global_Hardness_ev	4.696
PM7_Global_Softness_ev	0.21294718909710392
PM7_Chemical_Potential_ev	-11.117
PM7_Electronigativity_ev	11.117
PM7_Back_Donation_Energy_ev	-1.174
PM7_Electrophilicity_ev	13.158825489778534
OPENEYE_Name	3-acetamidopropyl(4-azaniumylbutyl)ammonium
SMILES	C(=O)(C)NCCC[NH2+]CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCNC(=O)C
InChI	1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2/fC9H23N3O/h10-12H/q+2
InChI_3D	1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/F:m/rA:36nCCCCCCCCCN+NN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3;s4;s5;s5;s6;s1s8;s7s9;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s10;s12;/rC:;-.5,-.866,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;4,8.6603,0;-.5,.866,0;1.5,4.3301,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.933,4.0801,0;4.25,9.0933,0;1.067,4.5801,0;
Duplicates	ChEBI17927_p7;ChEBI58324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p7.sdf