CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9593_p7 (4378)

Formula C₁₃H₂₂NO₂

MW 224.32

InChIKey UVHGSMZRSVGWDJ-LXASSSJQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.2731

PSA 30.74

MR 68.9617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.8909

PM7_Total_Energy_ev -2664.74413

PM7_Electronic_Energy_ev -18627.15873

PM7_Dipole_Debye 11.91541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.333

PM7_LUMO_Energy_ev -3.646

PM7_COSMO_Area_square_ang 267.31

PM7_COSMO_Volue_cubic_ang 296.85

PM7_Electron_Affinity_ev 3.646

PM7_Ionization_Energy_ev 12.333

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -7.9895

PM7_Electronigativity_ev 7.9895

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 7.3480039426729595

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (~{E})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OC1CC2CCC(C1)[NH+]2C)C)C

Canonical_SMILES C/C=C(/C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)C

InChI 1/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/p+1/fC13H22NO2/h14H/q+1

InChI_3D 1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/p+1/b9-4+/t10-,11+,12-

AuxInfo 1/1/N:11,12,13,1,4,5,6,7,2,8,9,10,3,14,15,16/E:(5,6)(7,8)(10,11)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;;s4s6;s5s7;s6s7;s1;s2;;s8s9s13;d3;s3s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:3.2349,1.239,0;2.605,.4623,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;4.2225,1.0818,0;2.9627,-.4715,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;3.0561,1.7059,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;4.1439,.588,0;4.3011,1.5756,0;4.7163,1.0032,0;2.4958,-.6504,0;3.4296,-.2927,0;3.1415,-.9385,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates ChEBI9593_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9593_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9593_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9593_p7.sdf

Formula	C₁₃H₂₂NO₂
MW	224.32
InChIKey	UVHGSMZRSVGWDJ-LXASSSJQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.2731
PSA	30.74
MR	68.9617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.8909
PM7_Total_Energy_ev	-2664.74413
PM7_Electronic_Energy_ev	-18627.15873
PM7_Dipole_Debye	11.91541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.333
PM7_LUMO_Energy_ev	-3.646
PM7_COSMO_Area_square_ang	267.31
PM7_COSMO_Volue_cubic_ang	296.85
PM7_Electron_Affinity_ev	3.646
PM7_Ionization_Energy_ev	12.333
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-7.9895
PM7_Electronigativity_ev	7.9895
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	7.3480039426729595
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (~{E})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OC1CC2CCC(C1)[NH+]2C)C)C
Canonical_SMILES	C/C=C(/C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)C
InChI	1/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/p+1/fC13H22NO2/h14H/q+1
InChI_3D	1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/p+1/b9-4+/t10-,11+,12-
AuxInfo	1/1/N:11,12,13,1,4,5,6,7,2,8,9,10,3,14,15,16/E:(5,6)(7,8)(10,11)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;;s4s6;s5s7;s6s7;s1;s2;;s8s9s13;d3;s3s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:3.2349,1.239,0;2.605,.4623,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;4.2225,1.0818,0;2.9627,-.4715,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;3.0561,1.7059,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;4.1439,.588,0;4.3011,1.5756,0;4.7163,1.0032,0;2.4958,-.6504,0;3.4296,-.2927,0;3.1415,-.9385,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	ChEBI9593_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9593_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9593_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9593_p7.sdf