CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192668_s0_p7 (106237)

Formula C₁₄H₁₈NO₃

MW 248.3

InChIKey YTATWVGRRUHFCG-YDRPQPHJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.467

PSA 39.97

MR 71.1942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.55569

PM7_Total_Energy_ev -3027.29183

PM7_Electronic_Energy_ev -20744.23496

PM7_Dipole_Debye 4.83913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.926

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 270.81

PM7_COSMO_Volue_cubic_ang 302.35

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 12.926

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -8.542

PM7_Electronigativity_ev 8.542

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 8.321825273722627

OPENEYE_Name (2~{S})-2-[(3~{a}~{R},6~{a}~{S})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-yl]-1-phenyl-propan-1-one

SMILES c1ccc(cc1)C(=O)C(C)[NH+]2CC3C(C2)OCO3

Canonical_SMILES C[C@@H](C(=O)c1ccccc1)[N@@H+]1C[C@@H]2[C@H](C1)OCO2

InChI 1/C14H17NO3/c1-10(14(16)11-5-3-2-4-6-11)15-7-12-13(8-15)18-9-17-12/h2-6,10,12-13H,7-9H2,1H3/p+1/fC14H18NO3/h15H/q+1

InChI_3D 1S/C14H17NO3/c1-10(14(16)11-5-3-2-4-6-11)15-7-12-13(8-15)18-9-17-12/h2-6,10,12-13H,7-9H2,1H3/p+1/t10-,12-,13+/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,8,9,10,14,6,11,12,7,15,16,17,18/E:(3,4)(5,6)(7,8)(12,13)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9s11;;s7s13;s8s9s14;d7;s10s11;s10s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:-1.4397,-4.7782,0;-.6916,-4.1146,0;-2.3903,-4.4675,0;-.896,-3.1304,0;-2.5948,-3.4833,0;-1.8487,-2.8098,0;-2.0521,-1.8307,0;.5916,.8063,0;.5841,-.8117,0;3.0866,-.0121,0;1.5413,.493,0;1.5367,-.5071,0;-1.9716,-.4188,0;-1.3059,-1.165,0;;-3.0017,-1.5173,0;2.4997,.8043,0;2.4914,-.8227,0;-1.338,-5.2677,0;-.217,-4.272,0;-2.7629,-4.8009,0;-.522,-2.7987,0;-3.07,-3.328,0;.1597,1.0583,0;.797,1.2621,0;.7853,-1.2694,0;.1499,-1.0597,0;3.4599,.3206,0;3.4565,-.3485,0;1.5424,.993,0;1.5343,-1.0071,0;-1.5985,-.0859,0;-2.3447,-.7516,0;-2.3044,-.0457,0;-.973,-1.5381,0;-.37,.3363,0;

Duplicates ChEBI192668_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p7.sdf

Formula	C₁₄H₁₈NO₃
MW	248.3
InChIKey	YTATWVGRRUHFCG-YDRPQPHJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.467
PSA	39.97
MR	71.1942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.55569
PM7_Total_Energy_ev	-3027.29183
PM7_Electronic_Energy_ev	-20744.23496
PM7_Dipole_Debye	4.83913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.926
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	270.81
PM7_COSMO_Volue_cubic_ang	302.35
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	12.926
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-8.542
PM7_Electronigativity_ev	8.542
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	8.321825273722627
OPENEYE_Name	(2~{S})-2-[(3~{a}~{R},6~{a}~{S})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyrrol-5-ium-5-yl]-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)[NH+]2CC3C(C2)OCO3
Canonical_SMILES	C[C@@H](C(=O)c1ccccc1)[N@@H+]1C[C@@H]2[C@H](C1)OCO2
InChI	1/C14H17NO3/c1-10(14(16)11-5-3-2-4-6-11)15-7-12-13(8-15)18-9-17-12/h2-6,10,12-13H,7-9H2,1H3/p+1/fC14H18NO3/h15H/q+1
InChI_3D	1S/C14H17NO3/c1-10(14(16)11-5-3-2-4-6-11)15-7-12-13(8-15)18-9-17-12/h2-6,10,12-13H,7-9H2,1H3/p+1/t10-,12-,13+/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,8,9,10,14,6,11,12,7,15,16,17,18/E:(3,4)(5,6)(7,8)(12,13)(17,18)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9s11;;s7s13;s8s9s14;d7;s10s11;s10s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:-1.4397,-4.7782,0;-.6916,-4.1146,0;-2.3903,-4.4675,0;-.896,-3.1304,0;-2.5948,-3.4833,0;-1.8487,-2.8098,0;-2.0521,-1.8307,0;.5916,.8063,0;.5841,-.8117,0;3.0866,-.0121,0;1.5413,.493,0;1.5367,-.5071,0;-1.9716,-.4188,0;-1.3059,-1.165,0;;-3.0017,-1.5173,0;2.4997,.8043,0;2.4914,-.8227,0;-1.338,-5.2677,0;-.217,-4.272,0;-2.7629,-4.8009,0;-.522,-2.7987,0;-3.07,-3.328,0;.1597,1.0583,0;.797,1.2621,0;.7853,-1.2694,0;.1499,-1.0597,0;3.4599,.3206,0;3.4565,-.3485,0;1.5424,.993,0;1.5343,-1.0071,0;-1.5985,-.0859,0;-2.3447,-.7516,0;-2.3044,-.0457,0;-.973,-1.5381,0;-.37,.3363,0;
Duplicates	ChEBI192668_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p7.sdf