CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183976_s0_p7 (98717)

Formula C₁₃H₁₈NO₃

MW 236.29

InChIKey VLOXGPWMPMAHSR-YPOZVTIHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 0.9599

PSA 52.14

MR 65.9869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.3379

PM7_Total_Energy_ev -2904.28792

PM7_Electronic_Energy_ev -19663.74746

PM7_Dipole_Debye 11.90771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.844

PM7_LUMO_Energy_ev -4.101

PM7_COSMO_Area_square_ang 263.73

PM7_COSMO_Volue_cubic_ang 296.5

PM7_Electron_Affinity_ev 4.101

PM7_Ionization_Energy_ev 11.844

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.9725

PM7_Electronigativity_ev 7.9725

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 8.208802305308021

OPENEYE_Name [(1~{S})-1-(1,3-benzodioxole-4-carbonyl)butyl]-methyl-ammonium

SMILES c1cc(c2c(c1)OCO2)C(=O)C(CCC)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)c1cccc2c1OCO2)CCC

InChI 1/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3/p+1/fC13H18NO3/h14H/q+1

InChI_3D 1S/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:9,10,11,1,12,2,3,8,4,13,5,7,6,14,15,16,17/F:m/rA:35cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s9;s11;s7s12;s10s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;.867,-3.2537,0;3.2858,-.5036,0;3.9647,-3.8894,0;.7318,-5.4857,0;3.099,-3.3889,0;2.2332,-2.8884,0;1.7328,-3.7542,0;1.2323,-4.6199,0;.0007,-3.7532,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;4.215,-3.4566,0;3.7145,-4.3223,0;4.3976,-4.1397,0;1.1647,-5.7359,0;.2989,-5.2354,0;.4815,-5.9185,0;3.3492,-2.9561,0;2.8487,-3.8218,0;2.4835,-2.4556,0;1.8004,-2.6382,0;2.1656,-4.0044,0;.7994,-4.3697,0;1.6651,-4.8702,0;

Duplicates ChEBI183976_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p7.sdf

Formula	C₁₃H₁₈NO₃
MW	236.29
InChIKey	VLOXGPWMPMAHSR-YPOZVTIHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	0.9599
PSA	52.14
MR	65.9869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.3379
PM7_Total_Energy_ev	-2904.28792
PM7_Electronic_Energy_ev	-19663.74746
PM7_Dipole_Debye	11.90771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.844
PM7_LUMO_Energy_ev	-4.101
PM7_COSMO_Area_square_ang	263.73
PM7_COSMO_Volue_cubic_ang	296.5
PM7_Electron_Affinity_ev	4.101
PM7_Ionization_Energy_ev	11.844
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.9725
PM7_Electronigativity_ev	7.9725
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	8.208802305308021
OPENEYE_Name	[(1~{S})-1-(1,3-benzodioxole-4-carbonyl)butyl]-methyl-ammonium
SMILES	c1cc(c2c(c1)OCO2)C(=O)C(CCC)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)c1cccc2c1OCO2)CCC
InChI	1/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3/p+1/fC13H18NO3/h14H/q+1
InChI_3D	1S/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:9,10,11,1,12,2,3,8,4,13,5,7,6,14,15,16,17/F:m/rA:35cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s9;s11;s7s12;s10s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;.867,-3.2537,0;3.2858,-.5036,0;3.9647,-3.8894,0;.7318,-5.4857,0;3.099,-3.3889,0;2.2332,-2.8884,0;1.7328,-3.7542,0;1.2323,-4.6199,0;.0007,-3.7532,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;4.215,-3.4566,0;3.7145,-4.3223,0;4.3976,-4.1397,0;1.1647,-5.7359,0;.2989,-5.2354,0;.4815,-5.9185,0;3.3492,-2.9561,0;2.8487,-3.8218,0;2.4835,-2.4556,0;1.8004,-2.6382,0;2.1656,-4.0044,0;.7994,-4.3697,0;1.6651,-4.8702,0;
Duplicates	ChEBI183976_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p7.sdf