CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194746_p7 (107927)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey BABQTNDHVRVEJD-YLKODNCQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 0.0923

PSA 33.9

MR 62.4435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.90584

PM7_Total_Energy_ev -2513.62001

PM7_Electronic_Energy_ev -15463.70333

PM7_Dipole_Debye 20.04206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -4.233

PM7_COSMO_Area_square_ang 272.85

PM7_COSMO_Volue_cubic_ang 281.48

PM7_Electron_Affinity_ev 4.233

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -7.737

PM7_Electronigativity_ev 7.737

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 8.541833476027398

OPENEYE_Name 3-[3-(hydroxymethyl)phenoxy]propyl-dimethyl-ammonium

SMILES c1cc(cc(c1)OCCC[NH+](C)C)CO

Canonical_SMILES OCc1cccc(c1)OCCC[NH+](C)C

InChI 1/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3/p+1/fC12H20NO2/h13H/q+1

InChI_3D 1S/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3/p+1

AuxInfo 1/1/N:7,8,1,10,2,3,11,12,4,9,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;s10;s10;s7s8s11;s9;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.9641,4.1444,0;-4.3301,5.5104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;1.9834,.4289,0;1.4822,-.4364,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;3.0315,-.2556,0;-3.2141,5.4434,0;

Duplicates ChEBI194746_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	BABQTNDHVRVEJD-YLKODNCQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	0.0923
PSA	33.9
MR	62.4435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.90584
PM7_Total_Energy_ev	-2513.62001
PM7_Electronic_Energy_ev	-15463.70333
PM7_Dipole_Debye	20.04206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-4.233
PM7_COSMO_Area_square_ang	272.85
PM7_COSMO_Volue_cubic_ang	281.48
PM7_Electron_Affinity_ev	4.233
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-7.737
PM7_Electronigativity_ev	7.737
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	8.541833476027398
OPENEYE_Name	3-[3-(hydroxymethyl)phenoxy]propyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)OCCC[NH+](C)C)CO
Canonical_SMILES	OCc1cccc(c1)OCCC[NH+](C)C
InChI	1/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3/p+1/fC12H20NO2/h13H/q+1
InChI_3D	1S/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,1,10,2,3,11,12,4,9,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;s10;s10;s7s8s11;s9;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.9641,4.1444,0;-4.3301,5.5104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;1.9834,.4289,0;1.4822,-.4364,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;3.0315,-.2556,0;-3.2141,5.4434,0;
Duplicates	ChEBI194746_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p7.sdf