CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30661_s0_p7 (8909)

Formula C₁₅H₁₅NO₄

MW 273.29

InChIKey KKCIOUWDFWQUBT-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 1.4221

PSA 94.4

MR 75.2979

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.34878

PM7_Total_Energy_ev -3411.01127

PM7_Electronic_Energy_ev -21865.71479

PM7_Dipole_Debye 11.01879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 294.21

PM7_COSMO_Volue_cubic_ang 323.56

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.9040664134438305

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])Oc2ccc(cc2)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)Oc1ccc(cc1)O)[NH3+]

InChI 1/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/f/h16H

InChI_3D 1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/p+1/t14-/m0/s1

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,14,9,10,11,12,15,13,16,18,17,19,20/E:(1,2)(3,4)(5,6)(7,8)(18,19)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9;s13s14;s15;d13;s10;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s16;s18;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;-3.4731,5.7656,0;1.5,-1.134,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-.4397,5.5168,0;-1.7409,3.263,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-3.9061,5.5156,0;-1.5,-2,0;

Duplicates ChEBI30661_s0_p7;ChEBI30662_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p7.sdf

Formula	C₁₅H₁₅NO₄
MW	273.29
InChIKey	KKCIOUWDFWQUBT-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	1.4221
PSA	94.4
MR	75.2979
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.34878
PM7_Total_Energy_ev	-3411.01127
PM7_Electronic_Energy_ev	-21865.71479
PM7_Dipole_Debye	11.01879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	294.21
PM7_COSMO_Volue_cubic_ang	323.56
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.9040664134438305
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])Oc2ccc(cc2)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)Oc1ccc(cc1)O)[NH3+]
InChI	1/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/f/h16H
InChI_3D	1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/p+1/t14-/m0/s1
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,14,9,10,11,12,15,13,16,18,17,19,20/E:(1,2)(3,4)(5,6)(7,8)(18,19)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9;s13s14;s15;d13;s10;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s16;s18;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;-3.4731,5.7656,0;1.5,-1.134,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-.4397,5.5168,0;-1.7409,3.263,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-3.9061,5.5156,0;-1.5,-2,0;
Duplicates	ChEBI30661_s0_p7;ChEBI30662_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p7.sdf