CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48008_p7 (13888)

Formula C₇H₂₀N₃

MW 146.26

InChIKey WLSWOWSGPRTMKO-VWASGFAENA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP -3.0201

PSA 71.89

MR 47.2786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 628.11654

PM7_Total_Energy_ev -1660.67807

PM7_Electronic_Energy_ev -9243.52121

PM7_Dipole_Debye 6.35013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.564

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 228.34

PM7_COSMO_Volue_cubic_ang 217.6

PM7_Electron_Affinity_ev -0.547

PM7_Ionization_Energy_ev -10.427

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 1.855030593651098

OPENEYE_Name [(~{E})-4-azaniumylbut-2-enyl]-(3-azaniumylpropyl)ammonium

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

Canonical_SMILES [NH3+]CCC[NH2+]C/C=C/C[NH3+]

InChI 1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/p+3/fC7H20N3/h8-10H/q+3

InChI_3D 1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/p+3/b2-1+

AuxInfo 1/1/N:1,2,5,3,6,4,7,8,9,10/F:m/rA:30nCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s5;s3;s6;s4s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s8;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;2,-5.1962,0;1,-3.4641,0;-1,1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;.567,-3.7141,0;1.433,-3.2141,0;-.567,1.9821,0;-1.433,1.4821,0;2.067,-6.3122,0;2.75,-6.4952,0;.933,-2.3481,0;-1.25,2.1651,0;2.933,-5.8122,0;.067,-2.8481,0;

Duplicates ChEBI48008_p7;ChEBI48012_p7;ChEBI48013_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p7.sdf

Formula	C₇H₂₀N₃
MW	146.26
InChIKey	WLSWOWSGPRTMKO-VWASGFAENA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	-3.0201
PSA	71.89
MR	47.2786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	628.11654
PM7_Total_Energy_ev	-1660.67807
PM7_Electronic_Energy_ev	-9243.52121
PM7_Dipole_Debye	6.35013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.564
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	228.34
PM7_COSMO_Volue_cubic_ang	217.6
PM7_Electron_Affinity_ev	-0.547
PM7_Ionization_Energy_ev	-10.427
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	1.855030593651098
OPENEYE_Name	[(~{E})-4-azaniumylbut-2-enyl]-(3-azaniumylpropyl)ammonium
SMILES	C(=CC[NH2+]CCC[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]C/C=C/C[NH3+]
InChI	1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/p+3/fC7H20N3/h8-10H/q+3
InChI_3D	1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/p+3/b2-1+
AuxInfo	1/1/N:1,2,5,3,6,4,7,8,9,10/F:m/rA:30nCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s5;s3;s6;s4s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s8;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;2,-5.1962,0;1,-3.4641,0;-1,1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;.567,-3.7141,0;1.433,-3.2141,0;-.567,1.9821,0;-1.433,1.4821,0;2.067,-6.3122,0;2.75,-6.4952,0;.933,-2.3481,0;-1.25,2.1651,0;2.933,-5.8122,0;.067,-2.8481,0;
Duplicates	ChEBI48008_p7;ChEBI48012_p7;ChEBI48013_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p7.sdf