CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184403_s0 (99131)

Formula C₁₈H₁₇NO₆

MW 343.34

InChIKey UUXSHXGLOWJTDV-DCYBUDGMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 2.0196

PSA 127.09

MR 91.0905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.90127

PM7_Total_Energy_ev -4398.18043

PM7_Electronic_Energy_ev -30781.96024

PM7_Dipole_Debye 3.64453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 358.77

PM7_COSMO_Volue_cubic_ang 397.15

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.7839745762711865

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

SMILES c1cc(ccc1C=CC(=O)NC(C(=O)O)Cc2ccc(c(c2)O)O)O

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O

InChI 1/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/f/h19,24H

InChI_3D 1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,13,4,5,6,14,17,7,8,9,10,18,11,12,15,16,19,22,23,24,20,21,25/E:(1,2)(5,6)(24,25)/F:1,2,3,13,4,5,6,14,17,7,8,9,10,18,11,12,15,16,19,22,23,24,20,25,21/E:(1,2)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;w13;s14;;s9;s16s17;s15s18;d15;d16;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s19;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-6.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-7.5013,0;.8623,-6.5039,0;;1.7321,-6,0;0,2.0104,0;1.7319,-8.0052,0;.8578,-7.509,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.7321,-4,0;1.7321,-5,0;1.7321,-4,0;1.7321,-3,0;0,-3,0;3.2321,-4.866,0;0,3.0104,0;1.7363,-9.0051,0;-.0075,-8.0103,0;3.2321,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-6.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-7.75,0;.4296,-6.2532,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-5,0;2.2321,-5,0;1.2321,-4,0;2.1651,-2.75,0;-.433,3.2604,0;2.1704,-9.2532,0;-.0068,-8.5103,0;3.7321,-3.134,0;

Duplicates ChEBI184403_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184403_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184403_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184403_s0.sdf

Formula	C₁₈H₁₇NO₆
MW	343.34
InChIKey	UUXSHXGLOWJTDV-DCYBUDGMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	2.0196
PSA	127.09
MR	91.0905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.90127
PM7_Total_Energy_ev	-4398.18043
PM7_Electronic_Energy_ev	-30781.96024
PM7_Dipole_Debye	3.64453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	358.77
PM7_COSMO_Volue_cubic_ang	397.15
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.7839745762711865
OPENEYE_Name	(2~{S})-3-(3,4-dihydroxyphenyl)-2-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILES	c1cc(ccc1C=CC(=O)NC(C(=O)O)Cc2ccc(c(c2)O)O)O
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O
InChI	1/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/f/h19,24H
InChI_3D	1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,13,4,5,6,14,17,7,8,9,10,18,11,12,15,16,19,22,23,24,20,21,25/E:(1,2)(5,6)(24,25)/F:1,2,3,13,4,5,6,14,17,7,8,9,10,18,11,12,15,16,19,22,23,24,20,25,21/E:(1,2)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;w13;s14;;s9;s16s17;s15s18;d15;d16;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s19;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-6.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-7.5013,0;.8623,-6.5039,0;;1.7321,-6,0;0,2.0104,0;1.7319,-8.0052,0;.8578,-7.509,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.7321,-4,0;1.7321,-5,0;1.7321,-4,0;1.7321,-3,0;0,-3,0;3.2321,-4.866,0;0,3.0104,0;1.7363,-9.0051,0;-.0075,-8.0103,0;3.2321,-3.134,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-6.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-7.75,0;.4296,-6.2532,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-5,0;2.2321,-5,0;1.2321,-4,0;2.1651,-2.75,0;-.433,3.2604,0;2.1704,-9.2532,0;-.0068,-8.5103,0;3.7321,-3.134,0;
Duplicates	ChEBI184403_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184403_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184403_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184403_s0.sdf