CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100122_p7 (127)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey DYSKIYNLUZTAPM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 1.4447

PSA 53.91

MR 57.9732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.63555

PM7_Total_Energy_ev -2301.05647

PM7_Electronic_Energy_ev -13573.60404

PM7_Dipole_Debye 11.02002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 218.51

PM7_COSMO_Volue_cubic_ang 239.03

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.340800997782705

OPENEYE_Name (2~{R})-2-[(2~{S})-aziridin-1-ium-2-yl]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])C2C[NH2+]2

Canonical_SMILES OC(=O)[C@@H]([C@@H]1[NH2+]C1)Cc1ccccc1

InChI 1/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/f/h12H

InChI_3D 1S/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/p+1/t9-,10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,8,6,11,9,7,12,13,14/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s9s10;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s12;/rC:6.4144,1.9663,0;6.2429,.981,0;5.6507,2.6118,0;5.2981,.6379,0;4.7059,2.2687,0;4.5248,1.28,0;2.9862,-.3426,0;;1,0,0;3.5848,.9387,0;2.6449,.5973,0;.5,.8682,0;2.3429,-1.1082,0;3.9709,-.517,0;6.8844,2.1369,0;6.6262,.6599,0;5.7386,3.1041,0;5.2124,.1453,0;4.324,2.5915,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.7555,.4687,0;3.4142,1.4087,0;2.4742,1.0673,0;.1169,1.1895,0;.8831,1.1895,0;

Duplicates CHEMBL100122_p7;CHEMBL318266_p7;CHEMBL318559_p7;CHEMBL321983_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	DYSKIYNLUZTAPM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	1.4447
PSA	53.91
MR	57.9732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.63555
PM7_Total_Energy_ev	-2301.05647
PM7_Electronic_Energy_ev	-13573.60404
PM7_Dipole_Debye	11.02002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	218.51
PM7_COSMO_Volue_cubic_ang	239.03
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.340800997782705
OPENEYE_Name	(2~{R})-2-[(2~{S})-aziridin-1-ium-2-yl]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])C2C[NH2+]2
Canonical_SMILES	OC(=O)[C@@H]([C@@H]1[NH2+]C1)Cc1ccccc1
InChI	1/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/f/h12H
InChI_3D	1S/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/p+1/t9-,10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,8,6,11,9,7,12,13,14/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s9s10;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s12;/rC:6.4144,1.9663,0;6.2429,.981,0;5.6507,2.6118,0;5.2981,.6379,0;4.7059,2.2687,0;4.5248,1.28,0;2.9862,-.3426,0;;1,0,0;3.5848,.9387,0;2.6449,.5973,0;.5,.8682,0;2.3429,-1.1082,0;3.9709,-.517,0;6.8844,2.1369,0;6.6262,.6599,0;5.7386,3.1041,0;5.2124,.1453,0;4.324,2.5915,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.7555,.4687,0;3.4142,1.4087,0;2.4742,1.0673,0;.1169,1.1895,0;.8831,1.1895,0;
Duplicates	CHEMBL100122_p7;CHEMBL318266_p7;CHEMBL318559_p7;CHEMBL321983_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.sdf