CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191393_s0_p7 (105216)

Formula C₁₆H₁₉NO₅

MW 305.33

InChIKey OYPJESQPVLJHAA-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 1.7709

PSA 77.27

MR 84.8175

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.44291

PM7_Total_Energy_ev -3880.58075

PM7_Electronic_Energy_ev -26424.17913

PM7_Dipole_Debye 13.7582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -2.3

PM7_COSMO_Area_square_ang 334.32

PM7_COSMO_Volue_cubic_ang 366.08

PM7_Electron_Affinity_ev 2.3

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 6.489

PM7_Global_Hardness_ev 3.2445

PM7_Global_Softness_ev 0.30821390044691016

PM7_Chemical_Potential_ev -5.5445

PM7_Electronigativity_ev 5.5445

PM7_Back_Donation_Energy_ev -0.811125

PM7_Electrophilicity_ev 4.737475766682078

OPENEYE_Name (1~{R},2~{S})-1-[(~{E})-3-(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)prop-1-enyl]pyrrolidin-1-ium-2-carboxylate

SMILES C1=C(C(=O)C(=CC1=CC=C[NH+]2CCCC2C(=O)[O-])OC)OC

Canonical_SMILES COC1=C/C(=C/C=C/[NH+]2CCC[C@H]2C(=O)O)/C=C(C1=O)OC

InChI 1/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/f/h17H

InChI_3D 1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/p+1/b7-3+/t12-/m0/s1

AuxInfo 1/1/N:15,16,8,11,7,12,9,13,1,2,5,14,3,4,6,10,17,19,18,20,21,22/E:(1,2)(9,10)(13,14)(19,20)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;d5;s7;w8;;;s11;s11;s10s12;;;s9s13s14;s10;d6;d10;s3s15;s4s16;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-1.4027,6.2255,0;.2485,5.6929,0;-1.0942,7.1821,0;.5571,6.6496,0;-.7298,5.4857,0;-.1127,7.399,0;-1.0368,4.534,0;-.366,3.7923,0;-.673,2.8406,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7442,7.7089,0;2.2039,6.1131,0;.5008,1.5426,0;3.7208,.8236,0;.1942,8.3508,0;3.0136,-.7575,0;-1.7671,7.9219,0;1.5354,6.8567,0;-1.8914,6.1197,0;.5833,5.3216,0;-1.5256,4.429,0;.1228,3.8973,0;-1.1618,2.7355,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.6377,7.2204,0;-2.8506,8.1975,0;-3.2327,7.6025,0;1.8321,5.7788,0;2.5757,6.4473,0;2.5382,5.7412,0;.835,1.9145,0;

Duplicates ChEBI191393_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p7.sdf

Formula	C₁₆H₁₉NO₅
MW	305.33
InChIKey	OYPJESQPVLJHAA-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	1.7709
PSA	77.27
MR	84.8175
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.44291
PM7_Total_Energy_ev	-3880.58075
PM7_Electronic_Energy_ev	-26424.17913
PM7_Dipole_Debye	13.7582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-2.3
PM7_COSMO_Area_square_ang	334.32
PM7_COSMO_Volue_cubic_ang	366.08
PM7_Electron_Affinity_ev	2.3
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	6.489
PM7_Global_Hardness_ev	3.2445
PM7_Global_Softness_ev	0.30821390044691016
PM7_Chemical_Potential_ev	-5.5445
PM7_Electronigativity_ev	5.5445
PM7_Back_Donation_Energy_ev	-0.811125
PM7_Electrophilicity_ev	4.737475766682078
OPENEYE_Name	(1~{R},2~{S})-1-[(~{E})-3-(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)prop-1-enyl]pyrrolidin-1-ium-2-carboxylate
SMILES	C1=C(C(=O)C(=CC1=CC=C[NH+]2CCCC2C(=O)[O-])OC)OC
Canonical_SMILES	COC1=C/C(=C/C=C/[NH+]2CCC[C@H]2C(=O)O)/C=C(C1=O)OC
InChI	1/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/f/h17H
InChI_3D	1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/p+1/b7-3+/t12-/m0/s1
AuxInfo	1/1/N:15,16,8,11,7,12,9,13,1,2,5,14,3,4,6,10,17,19,18,20,21,22/E:(1,2)(9,10)(13,14)(19,20)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;d5;s7;w8;;;s11;s11;s10s12;;;s9s13s14;s10;d6;d10;s3s15;s4s16;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-1.4027,6.2255,0;.2485,5.6929,0;-1.0942,7.1821,0;.5571,6.6496,0;-.7298,5.4857,0;-.1127,7.399,0;-1.0368,4.534,0;-.366,3.7923,0;-.673,2.8406,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7442,7.7089,0;2.2039,6.1131,0;.5008,1.5426,0;3.7208,.8236,0;.1942,8.3508,0;3.0136,-.7575,0;-1.7671,7.9219,0;1.5354,6.8567,0;-1.8914,6.1197,0;.5833,5.3216,0;-1.5256,4.429,0;.1228,3.8973,0;-1.1618,2.7355,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.6377,7.2204,0;-2.8506,8.1975,0;-3.2327,7.6025,0;1.8321,5.7788,0;2.5757,6.4473,0;2.5382,5.7412,0;.835,1.9145,0;
Duplicates	ChEBI191393_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p7.sdf