CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180903 (96687)

Formula C₁₀H₂₆N₃O

MW 204.34

InChIKey ADZORAWYLNDBGZ-PWCVFGDWNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP -2.8856

PSA 77.93

MR 62.4679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 543.35595

PM7_Total_Energy_ev -2407.00113

PM7_Electronic_Energy_ev -15153.1687

PM7_Dipole_Debye 27.31144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.063

PM7_LUMO_Energy_ev -9.394

PM7_COSMO_Area_square_ang 292.15

PM7_COSMO_Volue_cubic_ang 294.29

PM7_Electron_Affinity_ev 9.394

PM7_Ionization_Energy_ev 18.063

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -13.7285

PM7_Electronigativity_ev 13.7285

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 21.740882714269237

OPENEYE_Name 3-azaniumylpropyl-[4-(3-oxopropylammonio)butyl]ammonium

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

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

InChI 1/C10H23N3O/c11-5-3-8-12-6-1-2-7-13-9-4-10-14/h10,12-13H,1-9,11H2/p+3/fC10H26N3O/h11-13H/q+3

InChI_3D 1S/C10H23N3O/c11-5-3-8-12-6-1-2-7-13-9-4-10-14/h10,12-13H,1-9,11H2/p+3

AuxInfo 1/1/N:4,3,5,2,9,8,7,10,6,1,11,13,12,14/F:m/rA:40nCCCCCCCCCCN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s3;s4;s5;s5;s9;s6s7;s8s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-5,-8.6603,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4.5,-7.7942,0;-6,-10.3923,0;-1.5,-2.5981,0;-4,-6.9282,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;

Duplicates ChEBI180903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180903.sdf

Formula	C₁₀H₂₆N₃O
MW	204.34
InChIKey	ADZORAWYLNDBGZ-PWCVFGDWNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	-2.8856
PSA	77.93
MR	62.4679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	543.35595
PM7_Total_Energy_ev	-2407.00113
PM7_Electronic_Energy_ev	-15153.1687
PM7_Dipole_Debye	27.31144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.063
PM7_LUMO_Energy_ev	-9.394
PM7_COSMO_Area_square_ang	292.15
PM7_COSMO_Volue_cubic_ang	294.29
PM7_Electron_Affinity_ev	9.394
PM7_Ionization_Energy_ev	18.063
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-13.7285
PM7_Electronigativity_ev	13.7285
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	21.740882714269237
OPENEYE_Name	3-azaniumylpropyl-[4-(3-oxopropylammonio)butyl]ammonium
SMILES	C(=O)CC[NH2+]CCCC[NH2+]CCC[NH3+]
Canonical_SMILES	O=CCC[NH2+]CCCC[NH2+]CCC[NH3+]
InChI	1/C10H23N3O/c11-5-3-8-12-6-1-2-7-13-9-4-10-14/h10,12-13H,1-9,11H2/p+3/fC10H26N3O/h11-13H/q+3
InChI_3D	1S/C10H23N3O/c11-5-3-8-12-6-1-2-7-13-9-4-10-14/h10,12-13H,1-9,11H2/p+3
AuxInfo	1/1/N:4,3,5,2,9,8,7,10,6,1,11,13,12,14/F:m/rA:40nCCCCCCCCCCN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s3;s4;s5;s5;s9;s6s7;s8s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-5,-8.6603,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4.5,-7.7942,0;-6,-10.3923,0;-1.5,-2.5981,0;-4,-6.9282,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;
Duplicates	ChEBI180903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180903.sdf