CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10303_s0_p7 (4700)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey CAHPJJJZLQXPKS-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP 0.0199

PSA 85.17

MR 53.6269

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.79812

PM7_Total_Energy_ev -2475.30916

PM7_Electronic_Energy_ev -14337.59252

PM7_Dipole_Debye 10.3222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 216.46

PM7_COSMO_Volue_cubic_ang 238.49

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 9.228

PM7_Global_Hardness_ev 4.614

PM7_Global_Softness_ev 0.21673168617251842

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.1535

PM7_Electrophilicity_ev 2.340118010403121

OPENEYE_Name (2~{R})-2-azaniumyl-3-(3-hydroxyphenyl)-2-methyl-propanoate

SMILES c1cc(cc(c1)O)CC(C(=O)[O-])(C)[NH3+]

Canonical_SMILES Oc1cccc(c1)C[C@](C(=O)O)([NH3+])C

InChI 1/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/f/h11H

InChI_3D 1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/p+1/t10-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,11,13,12,14/E:(13,14)/F:m/E:m/rA:27cCCCCCCCCCCN+OOO-HHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7s8s9;s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;s11;s13;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;4.0994,.3588,0;0,3.0104,0;2.6006,1.227,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.714,-.5736,0;3.896,-1.2569,0;3.2128,-1.4389,0;1.9834,.4289,0;1.4822,-.4364,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-.433,3.2604,0;1.8462,-1.803,0;

Duplicates ChEBI10303_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p7.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	CAHPJJJZLQXPKS-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	0.0199
PSA	85.17
MR	53.6269
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.79812
PM7_Total_Energy_ev	-2475.30916
PM7_Electronic_Energy_ev	-14337.59252
PM7_Dipole_Debye	10.3222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	216.46
PM7_COSMO_Volue_cubic_ang	238.49
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	9.228
PM7_Global_Hardness_ev	4.614
PM7_Global_Softness_ev	0.21673168617251842
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.1535
PM7_Electrophilicity_ev	2.340118010403121
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(3-hydroxyphenyl)-2-methyl-propanoate
SMILES	c1cc(cc(c1)O)CC(C(=O)[O-])(C)[NH3+]
Canonical_SMILES	Oc1cccc(c1)C[C@](C(=O)O)([NH3+])C
InChI	1/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/f/h11H
InChI_3D	1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/p+1/t10-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,11,13,12,14/E:(13,14)/F:m/E:m/rA:27cCCCCCCCCCCN+OOO-HHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7s8s9;s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;s11;s13;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;4.0994,.3588,0;0,3.0104,0;2.6006,1.227,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.714,-.5736,0;3.896,-1.2569,0;3.2128,-1.4389,0;1.9834,.4289,0;1.4822,-.4364,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-.433,3.2604,0;1.8462,-1.803,0;
Duplicates	ChEBI10303_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p7.sdf