CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6943_s0_p7 (3155)

Formula C₁₂H₁₉N₂O₂

MW 223.29

InChIKey KQOUPMYYRQWZLI-VHBRIZDZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 1.0012

PSA 42.77

MR 64.6724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.66759

PM7_Total_Energy_ev -2687.23318

PM7_Electronic_Energy_ev -17861.29818

PM7_Dipole_Debye 8.46414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.443

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 265.18

PM7_COSMO_Volue_cubic_ang 293.16

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 12.443

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -8.181

PM7_Electronigativity_ev 8.181

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 7.8518020882214925

OPENEYE_Name dimethyl-[(1~{S})-1-[3-(methylcarbamoyloxy)phenyl]ethyl]ammonium

SMILES c1cc(cc(c1)OC(=O)NC)C(C)[NH+](C)C

Canonical_SMILES CNC(=O)Oc1cccc(c1)[C@@H]([NH+](C)C)C

InChI 1/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/p+1/fC12H19N2O2/h13-14H/q+1

InChI_3D 1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16/E:(3,4)/F:m/E:m/rA:35cCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5s8;s7s9;s10s11s12;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;2.883,.4856,0;2.5981,3.5104,0;2.7458,-1.7463,0;1.3793,-2.1103,0;2.3818,-.3797,0;1.7321,3.0104,0;1.8805,-1.245,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;2.9964,-1.3136,0;2.4952,-2.1789,0;3.1785,-1.9969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;2.8144,-.6303,0;1.7321,2.5104,0;1.4479,-.9944,0;

Duplicates ChEBI6943_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p7.sdf

Formula	C₁₂H₁₉N₂O₂
MW	223.29
InChIKey	KQOUPMYYRQWZLI-VHBRIZDZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	1.0012
PSA	42.77
MR	64.6724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.66759
PM7_Total_Energy_ev	-2687.23318
PM7_Electronic_Energy_ev	-17861.29818
PM7_Dipole_Debye	8.46414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.443
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	265.18
PM7_COSMO_Volue_cubic_ang	293.16
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	12.443
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-8.181
PM7_Electronigativity_ev	8.181
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	7.8518020882214925
OPENEYE_Name	dimethyl-[(1~{S})-1-[3-(methylcarbamoyloxy)phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)OC(=O)NC)C(C)[NH+](C)C
Canonical_SMILES	CNC(=O)Oc1cccc(c1)[C@@H]([NH+](C)C)C
InChI	1/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/p+1/fC12H19N2O2/h13-14H/q+1
InChI_3D	1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16/E:(3,4)/F:m/E:m/rA:35cCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5s8;s7s9;s10s11s12;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;2.883,.4856,0;2.5981,3.5104,0;2.7458,-1.7463,0;1.3793,-2.1103,0;2.3818,-.3797,0;1.7321,3.0104,0;1.8805,-1.245,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;2.9964,-1.3136,0;2.4952,-2.1789,0;3.1785,-1.9969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;2.8144,-.6303,0;1.7321,2.5104,0;1.4479,-.9944,0;
Duplicates	ChEBI6943_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6943_s0_p7.sdf