CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196808_m2_p0 (2539639)

Formula C₁₀H₂₃N₂O₂

MW 203.3

InChIKey TWPJGWTZBKAMPY-JTEYLJHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP 1.3652

PSA 63.32

MR 57.0376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.4626

PM7_Total_Energy_ev -2496.06749

PM7_Electronic_Energy_ev -15913.64009

PM7_Dipole_Debye 14.96973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.448

PM7_LUMO_Energy_ev -4.101

PM7_COSMO_Area_square_ang 263.16

PM7_COSMO_Volue_cubic_ang 284.91

PM7_Electron_Affinity_ev 4.101

PM7_Ionization_Energy_ev 12.448

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -8.2745

PM7_Electronigativity_ev 8.2745

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 8.202629717263688

OPENEYE_Name [(5~{S})-5-amino-5-carboxy-pentyl]-ethyl-dimethyl-ammonium

SMILES C(=O)(C(CCCC[N+](C)(C)CC)N)O

Canonical_SMILES CC[N+](CCCC[C@@H](C(=O)O)N)(C)C

InChI 1/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+1/fC10H23N2O2/h13H/q+1

InChI_3D 1S/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:2,3,4,8,5,6,7,9,10,1,11,12,13,14/E:(2,3)(13,14)/F:2,3,4,8,5,6,7,9,10,1,11,12,14,13/E:(2,3)/CRV:12+1,14-1/rA:37cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s6;s1s7;s10;s3s4s8s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;/rC:;-4.7321,-4.1962,0;-4.5981,-1.9641,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-4.2321,-3.3301,0;-2.866,-2.9641,0;-.5,-.866,0;-1.366,-.366,0;-3.7321,-2.4641,0;1,0,0;-.5,.866,0;-4.299,-4.4462,0;-5.1651,-3.9462,0;-4.9821,-4.6292,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.0311,-1.7141,0;-2.799,-1.8481,0;-3.6651,-1.3481,0;-2.9821,-1.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.6651,-3.0801,0;-3.799,-3.5801,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates CHEMBL5196808_m2_p0;CHEMBL5222325_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p0.sdf

Formula	C₁₀H₂₃N₂O₂
MW	203.3
InChIKey	TWPJGWTZBKAMPY-JTEYLJHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	1.3652
PSA	63.32
MR	57.0376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.4626
PM7_Total_Energy_ev	-2496.06749
PM7_Electronic_Energy_ev	-15913.64009
PM7_Dipole_Debye	14.96973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.448
PM7_LUMO_Energy_ev	-4.101
PM7_COSMO_Area_square_ang	263.16
PM7_COSMO_Volue_cubic_ang	284.91
PM7_Electron_Affinity_ev	4.101
PM7_Ionization_Energy_ev	12.448
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-8.2745
PM7_Electronigativity_ev	8.2745
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	8.202629717263688
OPENEYE_Name	[(5~{S})-5-amino-5-carboxy-pentyl]-ethyl-dimethyl-ammonium
SMILES	C(=O)(C(CCCC[N+](C)(C)CC)N)O
Canonical_SMILES	CC[N+](CCCC[C@@H](C(=O)O)N)(C)C
InChI	1/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+1/fC10H23N2O2/h13H/q+1
InChI_3D	1S/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:2,3,4,8,5,6,7,9,10,1,11,12,13,14/E:(2,3)(13,14)/F:2,3,4,8,5,6,7,9,10,1,11,12,14,13/E:(2,3)/CRV:12+1,14-1/rA:37cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s6;s1s7;s10;s3s4s8s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;/rC:;-4.7321,-4.1962,0;-4.5981,-1.9641,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-4.2321,-3.3301,0;-2.866,-2.9641,0;-.5,-.866,0;-1.366,-.366,0;-3.7321,-2.4641,0;1,0,0;-.5,.866,0;-4.299,-4.4462,0;-5.1651,-3.9462,0;-4.9821,-4.6292,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.0311,-1.7141,0;-2.799,-1.8481,0;-3.6651,-1.3481,0;-2.9821,-1.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.6651,-3.0801,0;-3.799,-3.5801,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	CHEMBL5196808_m2_p0;CHEMBL5222325_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p0.sdf