CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30661_s0_p0 (8908)

Formula C₁₅H₁₅NO₄

MW 273.29

InChIKey KKCIOUWDFWQUBT-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 2.8392

PSA 92.78

MR 74.0402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.33545

PM7_Total_Energy_ev -3411.90563

PM7_Electronic_Energy_ev -22188.74835

PM7_Dipole_Debye 0.93758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 293.4

PM7_COSMO_Volue_cubic_ang 326.66

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.459008882373232

OPENEYE_Name (2~{S})-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)Oc2ccc(cc2)O

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

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/h18H

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)/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:1,2,5,6,3,4,7,8,14,9,10,11,12,15,13,16,18,19,17,20/E:(1,2)(3,4)(5,6)(7,8)/rA:35cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;s19;/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;0,-3,0;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;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-3.9061,5.5156,0;2,-1.134,0;

Duplicates ChEBI30661_s0_p0;ChEBI30662_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p0.sdf

Formula	C₁₅H₁₅NO₄
MW	273.29
InChIKey	KKCIOUWDFWQUBT-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	2.8392
PSA	92.78
MR	74.0402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.33545
PM7_Total_Energy_ev	-3411.90563
PM7_Electronic_Energy_ev	-22188.74835
PM7_Dipole_Debye	0.93758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	293.4
PM7_COSMO_Volue_cubic_ang	326.66
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.459008882373232
OPENEYE_Name	(2~{S})-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)Oc2ccc(cc2)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)Oc1ccc(cc1)O)N
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/h18H
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)/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:1,2,5,6,3,4,7,8,14,9,10,11,12,15,13,16,18,19,17,20/E:(1,2)(3,4)(5,6)(7,8)/rA:35cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;s19;/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;0,-3,0;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;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-3.9061,5.5156,0;2,-1.134,0;
Duplicates	ChEBI30661_s0_p0;ChEBI30662_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30661_s0_p0.sdf