CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192668_s0_p0 (106236)

Formula C₁₄H₁₇NO₃

MW 247.29

InChIKey YTATWVGRRUHFCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.2528

PSA 38.77

MR 70.2315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.80159

PM7_Total_Energy_ev -3020.0128

PM7_Electronic_Energy_ev -20479.36139

PM7_Dipole_Debye 5.42348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 265.82

PM7_COSMO_Volue_cubic_ang 300.84

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.7510911270983214

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

SMILES c1ccc(cc1)C(=O)C(C)N2CC3C(C2)OCO3

Canonical_SMILES C[C@@H](C(=O)c1ccccc1)N1C[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

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/t10-,12-,13+/m0/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;/rC:-4.2672,-2.5874,0;-3.2672,-2.5949,0;-4.7657,-1.7205,0;-2.7606,-1.7267,0;-4.2591,-.8523,0;-3.254,-.851,0;-2.75,.0127,0;.5916,.8063,0;.5841,-.8117,0;3.0866,-.0121,0;1.5413,.493,0;1.5367,-.5071,0;-1.7454,1.0081,0;-1.75,.0081,0;;-3.246,.881,0;2.4997,.8043,0;2.4914,-.8227,0;-4.5192,-3.0192,0;-3.0198,-3.0294,0;-5.2657,-1.7189,0;-2.2606,-1.7305,0;-4.5084,-.4189,0;.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;-2.2454,1.0104,0;-1.2454,1.0058,0;-1.7431,1.5081,0;-1.7523,-.4919,0;

Duplicates ChEBI192668_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p0.sdf

Formula	C₁₄H₁₇NO₃
MW	247.29
InChIKey	YTATWVGRRUHFCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.2528
PSA	38.77
MR	70.2315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.80159
PM7_Total_Energy_ev	-3020.0128
PM7_Electronic_Energy_ev	-20479.36139
PM7_Dipole_Debye	5.42348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	265.82
PM7_COSMO_Volue_cubic_ang	300.84
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.7510911270983214
OPENEYE_Name	(2~{S})-2-[(3~{a}~{R},6~{a}~{S})-3~{a},4,6,6~{a}-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)N2CC3C(C2)OCO3
Canonical_SMILES	C[C@@H](C(=O)c1ccccc1)N1C[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
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/t10-,12-,13+/m0/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;/rC:-4.2672,-2.5874,0;-3.2672,-2.5949,0;-4.7657,-1.7205,0;-2.7606,-1.7267,0;-4.2591,-.8523,0;-3.254,-.851,0;-2.75,.0127,0;.5916,.8063,0;.5841,-.8117,0;3.0866,-.0121,0;1.5413,.493,0;1.5367,-.5071,0;-1.7454,1.0081,0;-1.75,.0081,0;;-3.246,.881,0;2.4997,.8043,0;2.4914,-.8227,0;-4.5192,-3.0192,0;-3.0198,-3.0294,0;-5.2657,-1.7189,0;-2.2606,-1.7305,0;-4.5084,-.4189,0;.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;-2.2454,1.0104,0;-1.2454,1.0058,0;-1.7431,1.5081,0;-1.7523,-.4919,0;
Duplicates	ChEBI192668_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192668_s0_p0.sdf