CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189208_s0_p7 (103458)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey NLINVDHEDVEOMJ-GRYRNAJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 1.0596

PSA 35.07

MR 55.9514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.32817

PM7_Total_Energy_ev -2336.49664

PM7_Electronic_Energy_ev -14475.41415

PM7_Dipole_Debye 10.82357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.053

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 229.05

PM7_COSMO_Volue_cubic_ang 248.06

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 12.053

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -8.0345

PM7_Electronigativity_ev 8.0345

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 8.032000777653353

OPENEYE_Name [(1~{S})-1-(1,3-benzodioxol-5-yl)propyl]-methyl-ammonium

SMILES c1cc2c(cc1C(CC)[NH2+]C)OCO2

Canonical_SMILES CC[C@@H](c1ccc2c(c1)OCO2)[NH2+]C

InChI 1/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3/p+1/fC11H16NO2/h12H/q+1

InChI_3D 1S/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,7,4,11,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s4s10;s9s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.5167,-.1523,0;-.5119,-3.6136,0;-2.0155,-1.0176,0;-1.5143,-1.8829,0;-1.0131,-2.7482,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.0841,.0983,0;-2.9494,-.4029,0;-2.7674,.2804,0;-.9446,-3.8642,0;-.0792,-3.363,0;-.2613,-4.0462,0;-2.4482,-1.2682,0;-1.5829,-.767,0;-1.947,-2.1335,0;-.5804,-2.4976,0;-1.4458,-2.9989,0;

Duplicates ChEBI189208_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	NLINVDHEDVEOMJ-GRYRNAJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	1.0596
PSA	35.07
MR	55.9514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.32817
PM7_Total_Energy_ev	-2336.49664
PM7_Electronic_Energy_ev	-14475.41415
PM7_Dipole_Debye	10.82357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.053
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	229.05
PM7_COSMO_Volue_cubic_ang	248.06
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	12.053
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-8.0345
PM7_Electronigativity_ev	8.0345
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	8.032000777653353
OPENEYE_Name	[(1~{S})-1-(1,3-benzodioxol-5-yl)propyl]-methyl-ammonium
SMILES	c1cc2c(cc1C(CC)[NH2+]C)OCO2
Canonical_SMILES	CC[C@@H](c1ccc2c(c1)OCO2)[NH2+]C
InChI	1/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3/p+1/fC11H16NO2/h12H/q+1
InChI_3D	1S/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,7,4,11,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s4s10;s9s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.5167,-.1523,0;-.5119,-3.6136,0;-2.0155,-1.0176,0;-1.5143,-1.8829,0;-1.0131,-2.7482,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.0841,.0983,0;-2.9494,-.4029,0;-2.7674,.2804,0;-.9446,-3.8642,0;-.0792,-3.363,0;-.2613,-4.0462,0;-2.4482,-1.2682,0;-1.5829,-.767,0;-1.947,-2.1335,0;-.5804,-2.4976,0;-1.4458,-2.9989,0;
Duplicates	ChEBI189208_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p7.sdf