CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192569 (106125)

Formula C₁₈H₁₇NO₇

MW 359.33

InChIKey GPZFXSWMDFBRGS-VIIWYGPONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.36

logP 1.7252

PSA 147.32

MR 93.1135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.67332

PM7_Total_Energy_ev -4693.31198

PM7_Electronic_Energy_ev -33056.77774

PM7_Dipole_Debye 3.13014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 367.69

PM7_COSMO_Volue_cubic_ang 407.95

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.9035206552706554

OPENEYE_Name (2~{S})-3-(3,4-dihydroxyphenyl)-2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid

SMILES c1cc(c(cc1C=CC(=O)NC(C(=O)O)Cc2ccc(c(c2)O)O)O)O

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/f/h19,25H

InChI_3D 1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1

AuxInfo 1/1/N:1,2,13,3,4,14,17,5,6,7,8,18,9,10,11,12,15,16,19,22,23,24,25,20,21,26/E:(25,26)/F:1,2,13,3,4,14,17,5,6,7,8,18,9,10,11,12,15,16,19,22,23,24,25,20,26,21/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;s8;s16s17;s15s18;d15;d16;s9;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;7.795,-.5138,0;-.8675,.4975,0;8.6625,-1.0113,0;.8675,1.5027,0;6.9275,-2.0165,0;.8675,.4975,0;6.9275,-1.0113,0;-.8675,1.5027,0;8.6625,-2.0165,0;0,2.0104,0;7.795,-2.5242,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.6982,.8565,0;6.0622,-.51,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;6.6982,.8551,0;-1.735,2.0001,0;9.53,-2.5139,0;0,3.0104,0;7.795,-3.5242,0;5.1994,1.7233,0;0,-.5,0;7.795,-.0138,0;-1.3001,.2469,0;9.0951,-.7607,0;1.3012,1.7514,0;6.4937,-2.2652,0;1.7321,-.5038,0;2.6003,.995,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;4.3323,.9925,0;-2.1673,1.7489,0;9.9623,-2.2627,0;-.433,3.2604,0;8.228,-3.7742,0;5.45,2.1559,0;

Duplicates ChEBI192569

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192569.sdf

Formula	C₁₈H₁₇NO₇
MW	359.33
InChIKey	GPZFXSWMDFBRGS-VIIWYGPONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.36
logP	1.7252
PSA	147.32
MR	93.1135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.67332
PM7_Total_Energy_ev	-4693.31198
PM7_Electronic_Energy_ev	-33056.77774
PM7_Dipole_Debye	3.13014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	367.69
PM7_COSMO_Volue_cubic_ang	407.95
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.9035206552706554
OPENEYE_Name	(2~{S})-3-(3,4-dihydroxyphenyl)-2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILES	c1cc(c(cc1C=CC(=O)NC(C(=O)O)Cc2ccc(c(c2)O)O)O)O
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/f/h19,25H
InChI_3D	1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1
AuxInfo	1/1/N:1,2,13,3,4,14,17,5,6,7,8,18,9,10,11,12,15,16,19,22,23,24,25,20,21,26/E:(25,26)/F:1,2,13,3,4,14,17,5,6,7,8,18,9,10,11,12,15,16,19,22,23,24,25,20,26,21/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;s8;s16s17;s15s18;d15;d16;s9;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;7.795,-.5138,0;-.8675,.4975,0;8.6625,-1.0113,0;.8675,1.5027,0;6.9275,-2.0165,0;.8675,.4975,0;6.9275,-1.0113,0;-.8675,1.5027,0;8.6625,-2.0165,0;0,2.0104,0;7.795,-2.5242,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.6982,.8565,0;6.0622,-.51,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;6.6982,.8551,0;-1.735,2.0001,0;9.53,-2.5139,0;0,3.0104,0;7.795,-3.5242,0;5.1994,1.7233,0;0,-.5,0;7.795,-.0138,0;-1.3001,.2469,0;9.0951,-.7607,0;1.3012,1.7514,0;6.4937,-2.2652,0;1.7321,-.5038,0;2.6003,.995,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;4.3323,.9925,0;-2.1673,1.7489,0;9.9623,-2.2627,0;-.433,3.2604,0;8.228,-3.7742,0;5.45,2.1559,0;
Duplicates	ChEBI192569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192569.sdf