CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1774 (395)

Formula C₇H₁₄NO₂

MW 144.19

InChIKey GUYHPGUANSLONG-YTAVNWCYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.3334

PSA 37.3

MR 39.4352

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.33091

PM7_Total_Energy_ev -1818.63286

PM7_Electronic_Energy_ev -9290.18519

PM7_Dipole_Debye 9.95238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.295

PM7_LUMO_Energy_ev -4.772

PM7_COSMO_Area_square_ang 192.67

PM7_COSMO_Volue_cubic_ang 199.5

PM7_Electron_Affinity_ev 4.772

PM7_Ionization_Energy_ev 14.295

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -9.5335

PM7_Electronigativity_ev 9.5335

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 9.544011577234064

OPENEYE_Name [(~{E})-3-carboxyallyl]-trimethyl-ammonium

SMILES C(=CC[N+](C)(C)C)C(=O)O

Canonical_SMILES OC(=O)/C=C/C[N+](C)(C)C

InChI 1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/fC7H14NO2/h9H/q+1

InChI_3D 1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+

AuxInfo 1/1/N:4,5,6,2,1,7,3,8,9,10/E:(1,2,3)(9,10)/F:4,5,6,2,1,7,3,8,10,9/E:(1,2,3)/CRV:8+1,10-1/rA:24nCCCCCCCN+OOHHHHHHHHHHHHHH/rB:w1;s1;;;;s2;s4s5s6s7;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;1.366,-2.0981,0;-.366,-3.0981,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;-.616,-2.6651,0;-.116,-3.5311,0;-.799,-3.3481,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;

Duplicates ChEBI1774;ChEBI48867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1774.sdf

Formula	C₇H₁₄NO₂
MW	144.19
InChIKey	GUYHPGUANSLONG-YTAVNWCYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.3334
PSA	37.3
MR	39.4352
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.33091
PM7_Total_Energy_ev	-1818.63286
PM7_Electronic_Energy_ev	-9290.18519
PM7_Dipole_Debye	9.95238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.295
PM7_LUMO_Energy_ev	-4.772
PM7_COSMO_Area_square_ang	192.67
PM7_COSMO_Volue_cubic_ang	199.5
PM7_Electron_Affinity_ev	4.772
PM7_Ionization_Energy_ev	14.295
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-9.5335
PM7_Electronigativity_ev	9.5335
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	9.544011577234064
OPENEYE_Name	[(~{E})-3-carboxyallyl]-trimethyl-ammonium
SMILES	C(=CC[N+](C)(C)C)C(=O)O
Canonical_SMILES	OC(=O)/C=C/C[N+](C)(C)C
InChI	1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/fC7H14NO2/h9H/q+1
InChI_3D	1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+
AuxInfo	1/1/N:4,5,6,2,1,7,3,8,9,10/E:(1,2,3)(9,10)/F:4,5,6,2,1,7,3,8,10,9/E:(1,2,3)/CRV:8+1,10-1/rA:24nCCCCCCCN+OOHHHHHHHHHHHHHH/rB:w1;s1;;;;s2;s4s5s6s7;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;1.366,-2.0981,0;-.366,-3.0981,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;-.616,-2.6651,0;-.116,-3.5311,0;-.799,-3.3481,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;
Duplicates	ChEBI1774;ChEBI48867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1774.sdf