CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191451 (105255)

Formula C₁₇H₁₉NO₅

MW 317.34

InChIKey JSRZDPROOJRCNF-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 2.1914

PSA 110.02

MR 86.2167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.9233

PM7_Total_Energy_ev -4007.43884

PM7_Electronic_Energy_ev -27611.65985

PM7_Dipole_Debye 4.2104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 343.14

PM7_COSMO_Volue_cubic_ang 380.94

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.4065816653089724

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]propanamide

SMILES c1cc(c(cc1CCC(=O)NCCc2ccc(c(c2)O)O)O)O

Canonical_SMILES O=C(CCc1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O

InChI 1/C17H19NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-2,4-5,9-10,19-22H,3,6-8H2,(H,18,23)/f/h18H

InChI_3D 1S/C17H19NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-2,4-5,9-10,19-22H,3,6-8H2,(H,18,23)

AuxInfo 1/1/N:1,2,14,3,4,16,15,17,5,6,7,8,9,10,11,12,13,18,20,21,22,23,19/F:m/rA:42nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s8;s13s14;s15;s13s17;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s23;/rC:;7.7935,-1.5138,0;-.8675,.4975,0;8.661,-2.0113,0;.8675,1.5027,0;6.926,-3.0165,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;8.661,-3.0165,0;0,2.0104,0;7.7935,-3.5242,0;3.4634,-1.0063,0;1.7328,-.0038,0;6.0607,-1.51,0;2.5981,-.505,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;9.5285,-3.5139,0;0,3.0104,0;7.7935,-4.5242,0;0,-.5,0;7.7935,-1.0138,0;-1.3001,.2469,0;9.0937,-1.7607,0;1.3012,1.7514,0;6.4923,-3.2652,0;1.9834,.4289,0;1.4822,-.4364,0;5.8101,-1.9427,0;6.3114,-1.0774,0;2.3475,-.9377,0;2.8487,-.0724,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.3309,-.0075,0;-2.1673,1.7489,0;9.9608,-3.2627,0;-.433,3.2604,0;8.2266,-4.7742,0;

Duplicates ChEBI191451

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191451.sdf

Formula	C₁₇H₁₉NO₅
MW	317.34
InChIKey	JSRZDPROOJRCNF-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	2.1914
PSA	110.02
MR	86.2167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.9233
PM7_Total_Energy_ev	-4007.43884
PM7_Electronic_Energy_ev	-27611.65985
PM7_Dipole_Debye	4.2104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	343.14
PM7_COSMO_Volue_cubic_ang	380.94
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.4065816653089724
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
SMILES	c1cc(c(cc1CCC(=O)NCCc2ccc(c(c2)O)O)O)O
Canonical_SMILES	O=C(CCc1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O
InChI	1/C17H19NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-2,4-5,9-10,19-22H,3,6-8H2,(H,18,23)/f/h18H
InChI_3D	1S/C17H19NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-2,4-5,9-10,19-22H,3,6-8H2,(H,18,23)
AuxInfo	1/1/N:1,2,14,3,4,16,15,17,5,6,7,8,9,10,11,12,13,18,20,21,22,23,19/F:m/rA:42nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s8;s13s14;s15;s13s17;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s23;/rC:;7.7935,-1.5138,0;-.8675,.4975,0;8.661,-2.0113,0;.8675,1.5027,0;6.926,-3.0165,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;8.661,-3.0165,0;0,2.0104,0;7.7935,-3.5242,0;3.4634,-1.0063,0;1.7328,-.0038,0;6.0607,-1.51,0;2.5981,-.505,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;9.5285,-3.5139,0;0,3.0104,0;7.7935,-4.5242,0;0,-.5,0;7.7935,-1.0138,0;-1.3001,.2469,0;9.0937,-1.7607,0;1.3012,1.7514,0;6.4923,-3.2652,0;1.9834,.4289,0;1.4822,-.4364,0;5.8101,-1.9427,0;6.3114,-1.0774,0;2.3475,-.9377,0;2.8487,-.0724,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.3309,-.0075,0;-2.1673,1.7489,0;9.9608,-3.2627,0;-.433,3.2604,0;8.2266,-4.7742,0;
Duplicates	ChEBI191451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191451.sdf