CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1941 (426)

Formula C₇H₁₆NO₂

MW 146.21

InChIKey JHPNVNIEXXLNTR-GMZWPOIXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

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 0.01

logP 0.5574

PSA 37.3

MR 39.9092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.60926

PM7_Total_Energy_ev -1846.57838

PM7_Electronic_Energy_ev -9766.01336

PM7_Dipole_Debye 10.4355

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.032

PM7_LUMO_Energy_ev -4.361

PM7_COSMO_Area_square_ang 198.46

PM7_COSMO_Volue_cubic_ang 205.14

PM7_Electron_Affinity_ev 4.361

PM7_Ionization_Energy_ev 14.032

PM7_Energy_Gap_ev 9.671

PM7_Global_Hardness_ev 4.8355

PM7_Global_Softness_ev 0.20680384655154585

PM7_Chemical_Potential_ev -9.1965

PM7_Electronigativity_ev 9.1965

PM7_Back_Donation_Energy_ev -1.208875

PM7_Electrophilicity_ev 8.74528096887602

OPENEYE_Name 3-carboxypropyl(trimethyl)ammonium

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

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

InChI 1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1/fC7H16NO2/h9H/q+1

InChI_3D 1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1

AuxInfo 1/1/N:2,3,4,6,5,7,1,8,9,10/E:(1,2,3)(9,10)/F:2,3,4,6,5,7,1,8,10,9/E:(1,2,3)/CRV:8+1,10-1/rA:26nCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.25,1.299,0;

Duplicates ChEBI1941

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1941.sdf

Formula	C₇H₁₆NO₂
MW	146.21
InChIKey	JHPNVNIEXXLNTR-GMZWPOIXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
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	0.01
logP	0.5574
PSA	37.3
MR	39.9092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.60926
PM7_Total_Energy_ev	-1846.57838
PM7_Electronic_Energy_ev	-9766.01336
PM7_Dipole_Debye	10.4355
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.032
PM7_LUMO_Energy_ev	-4.361
PM7_COSMO_Area_square_ang	198.46
PM7_COSMO_Volue_cubic_ang	205.14
PM7_Electron_Affinity_ev	4.361
PM7_Ionization_Energy_ev	14.032
PM7_Energy_Gap_ev	9.671
PM7_Global_Hardness_ev	4.8355
PM7_Global_Softness_ev	0.20680384655154585
PM7_Chemical_Potential_ev	-9.1965
PM7_Electronigativity_ev	9.1965
PM7_Back_Donation_Energy_ev	-1.208875
PM7_Electrophilicity_ev	8.74528096887602
OPENEYE_Name	3-carboxypropyl(trimethyl)ammonium
SMILES	C(=O)(CCC[N+](C)(C)C)O
Canonical_SMILES	OC(=O)CCC[N+](C)(C)C
InChI	1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1/fC7H16NO2/h9H/q+1
InChI_3D	1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
AuxInfo	1/1/N:2,3,4,6,5,7,1,8,9,10/E:(1,2,3)(9,10)/F:2,3,4,6,5,7,1,8,10,9/E:(1,2,3)/CRV:8+1,10-1/rA:26nCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.25,1.299,0;
Duplicates	ChEBI1941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1941.sdf