CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189807 (103948)

Formula C₁₂H₁₅NO₄

MW 237.25

InChIKey XSWMCCVFWWFVPJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.1265

PSA 86.63

MR 62.6907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.86782

PM7_Total_Energy_ev -3043.99031

PM7_Electronic_Energy_ev -17884.99468

PM7_Dipole_Debye 2.77198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 272.64

PM7_COSMO_Volue_cubic_ang 287.45

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.3255578920041535

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-~{N}-(3-oxopropyl)propanamide

SMILES c1cc(c(cc1CCC(=O)NCCC=O)O)O

Canonical_SMILES O=CCCNC(=O)CCc1ccc(c(c1)O)O

InChI 1/C12H15NO4/c14-7-1-6-13-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,7-8,15-16H,1,3,5-6H2,(H,13,17)/f/h13H

InChI_3D 1S/C12H15NO4/c14-7-1-6-13-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,7-8,15-16H,1,3,5-6H2,(H,13,17)

AuxInfo 1/1/N:10,1,9,2,11,12,7,3,4,5,6,8,13,14,16,17,15/F:m/rA:32nCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s8s9;s10;s8s12;d7;d8;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.926,-2.0113,0;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;6.9246,-3.0113,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.3594,-1.7619,0;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;-.433,3.2604,0;

Duplicates ChEBI189807

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189807.sdf

Formula	C₁₂H₁₅NO₄
MW	237.25
InChIKey	XSWMCCVFWWFVPJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.1265
PSA	86.63
MR	62.6907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.86782
PM7_Total_Energy_ev	-3043.99031
PM7_Electronic_Energy_ev	-17884.99468
PM7_Dipole_Debye	2.77198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	272.64
PM7_COSMO_Volue_cubic_ang	287.45
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.3255578920041535
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-~{N}-(3-oxopropyl)propanamide
SMILES	c1cc(c(cc1CCC(=O)NCCC=O)O)O
Canonical_SMILES	O=CCCNC(=O)CCc1ccc(c(c1)O)O
InChI	1/C12H15NO4/c14-7-1-6-13-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,7-8,15-16H,1,3,5-6H2,(H,13,17)/f/h13H
InChI_3D	1S/C12H15NO4/c14-7-1-6-13-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,7-8,15-16H,1,3,5-6H2,(H,13,17)
AuxInfo	1/1/N:10,1,9,2,11,12,7,3,4,5,6,8,13,14,16,17,15/F:m/rA:32nCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s8s9;s10;s8s12;d7;d8;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.926,-2.0113,0;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;6.9246,-3.0113,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.3594,-1.7619,0;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;-.433,3.2604,0;
Duplicates	ChEBI189807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189807.sdf