CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195112_m2_p0 (2537786)

Formula C₁₁H₂₅N₂O₂

MW 217.33

InChIKey ZITBSFSDKYIMHL-SENNRRNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

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 -1.38

logP 1.7553

PSA 63.32

MR 61.8446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.09543

PM7_Total_Energy_ev -2646.03267

PM7_Electronic_Energy_ev -17510.98245

PM7_Dipole_Debye 13.49135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.435

PM7_LUMO_Energy_ev -4.059

PM7_COSMO_Area_square_ang 283.04

PM7_COSMO_Volue_cubic_ang 306.83

PM7_Electron_Affinity_ev 4.059

PM7_Ionization_Energy_ev 12.435

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -8.247

PM7_Electronigativity_ev 8.247

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 8.119986747851003

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

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

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

InChI 1/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+1/fC11H25N2O2/h14H/q+1

InChI_3D 1S/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(2,3)(14,15)/F:2,3,4,5,6,7,8,9,10,11,1,12,13,15,14/E:(2,3)/CRV:13+1,15-1/rA:40cCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s5;s7;s1s8;s11;s3s4s9s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;/rC:;-.4019,-6.6962,0;-3.5,-6.0622,0;-3.866,-4.6962,0;-1.2679,-6.1962,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.134,-5.6962,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.1519,-6.2631,0;-.6519,-7.1292,0;.0311,-6.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-4.299,-4.4462,0;-1.5179,-6.6292,0;-1.0179,-5.7631,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.384,-6.1292,0;-1.884,-5.2631,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates CHEMBL5195112_m2_p0;CHEMBL5222465_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p0.sdf

Formula	C₁₁H₂₅N₂O₂
MW	217.33
InChIKey	ZITBSFSDKYIMHL-SENNRRNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
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	-1.38
logP	1.7553
PSA	63.32
MR	61.8446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.09543
PM7_Total_Energy_ev	-2646.03267
PM7_Electronic_Energy_ev	-17510.98245
PM7_Dipole_Debye	13.49135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.435
PM7_LUMO_Energy_ev	-4.059
PM7_COSMO_Area_square_ang	283.04
PM7_COSMO_Volue_cubic_ang	306.83
PM7_Electron_Affinity_ev	4.059
PM7_Ionization_Energy_ev	12.435
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-8.247
PM7_Electronigativity_ev	8.247
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	8.119986747851003
OPENEYE_Name	[(5~{S})-5-amino-5-carboxy-pentyl]-dimethyl-propyl-ammonium
SMILES	C(=O)(C(CCCC[N+](C)(C)CCC)N)O
Canonical_SMILES	CCC[N+](CCCC[C@@H](C(=O)O)N)(C)C
InChI	1/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+1/fC11H25N2O2/h14H/q+1
InChI_3D	1S/C11H24N2O2/c1-4-8-13(2,3)9-6-5-7-10(12)11(14)15/h10H,4-9,12H2,1-3H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(2,3)(14,15)/F:2,3,4,5,6,7,8,9,10,11,1,12,13,15,14/E:(2,3)/CRV:13+1,15-1/rA:40cCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s5;s7;s1s8;s11;s3s4s9s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;/rC:;-.4019,-6.6962,0;-3.5,-6.0622,0;-3.866,-4.6962,0;-1.2679,-6.1962,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.134,-5.6962,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.1519,-6.2631,0;-.6519,-7.1292,0;.0311,-6.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-4.299,-4.4462,0;-1.5179,-6.6292,0;-1.0179,-5.7631,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.384,-6.1292,0;-1.884,-5.2631,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	CHEMBL5195112_m2_p0;CHEMBL5222465_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195112_m2_p0.sdf