CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192372_m2_p0 (2534743)

Formula C₁₁H₂₅N₂O₂

MW 217.33

InChIKey IURRERDPVJSHES-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 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 -1.34

logP 1.7537

PSA 63.32

MR 61.8446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.1475

PM7_Total_Energy_ev -2646.06467

PM7_Electronic_Energy_ev -17732.50662

PM7_Dipole_Debye 13.9227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.422

PM7_LUMO_Energy_ev -3.981

PM7_COSMO_Area_square_ang 276.75

PM7_COSMO_Volue_cubic_ang 305.47

PM7_Electron_Affinity_ev 3.981

PM7_Ionization_Energy_ev 12.422

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -8.2015

PM7_Electronigativity_ev 8.2015

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 7.968795433005568

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

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

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

InChI 1/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+1/fC11H25N2O2/h14H/q+1

InChI_3D 1S/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,11,10,1,12,13,14,15/E:(1,2)(3,4)(14,15)/F:2,3,4,5,6,7,8,9,11,10,1,12,13,15,14/E:(1,2)(3,4)/CRV:13+1,15-1/rA:40cCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s3;s10;s4s5s9s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s15;/rC:;-3.366,-3.8301,0;-4.7321,-4.1962,0;-4.5981,-1.9641,0;-2.866,-2.9641,0;-2.2321,.134,0;-2.7321,-.7321,0;-1.366,-.366,0;-3.2321,-1.5981,0;-.5,-.866,0;-4.2321,-3.3301,0;.366,-1.366,0;-3.7321,-2.4641,0;1,0,0;-.5,.866,0;-3.616,-4.2631,0;-3.116,-3.3971,0;-2.933,-4.0801,0;-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;-3.116,-3.3971,0;-2.616,-2.5311,0;-2.433,-3.2141,0;-1.9821,.567,0;-2.6651,.384,0;-3.1651,-.4821,0;-2.299,-.9821,0;-1.616,-.799,0;-1.116,.067,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-.75,-1.299,0;-4.6651,-3.0801,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;

Duplicates CHEMBL5192372_m2_p0;CHEMBL5222160_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p0.sdf

Formula	C₁₁H₂₅N₂O₂
MW	217.33
InChIKey	IURRERDPVJSHES-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	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	-1.34
logP	1.7537
PSA	63.32
MR	61.8446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.1475
PM7_Total_Energy_ev	-2646.06467
PM7_Electronic_Energy_ev	-17732.50662
PM7_Dipole_Debye	13.9227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.422
PM7_LUMO_Energy_ev	-3.981
PM7_COSMO_Area_square_ang	276.75
PM7_COSMO_Volue_cubic_ang	305.47
PM7_Electron_Affinity_ev	3.981
PM7_Ionization_Energy_ev	12.422
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-8.2015
PM7_Electronigativity_ev	8.2015
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	7.968795433005568
OPENEYE_Name	[(5~{S})-5-amino-5-carboxy-pentyl]-isopropyl-dimethyl-ammonium
SMILES	C(=O)(C(CCCC[N+](C)(C)C(C)C)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCCC[N+](C(C)C)(C)C
InChI	1/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+1/fC11H25N2O2/h14H/q+1
InChI_3D	1S/C11H24N2O2/c1-9(2)13(3,4)8-6-5-7-10(12)11(14)15/h9-10H,5-8,12H2,1-4H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,11,10,1,12,13,14,15/E:(1,2)(3,4)(14,15)/F:2,3,4,5,6,7,8,9,11,10,1,12,13,15,14/E:(1,2)(3,4)/CRV:13+1,15-1/rA:40cCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s3;s10;s4s5s9s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s15;/rC:;-3.366,-3.8301,0;-4.7321,-4.1962,0;-4.5981,-1.9641,0;-2.866,-2.9641,0;-2.2321,.134,0;-2.7321,-.7321,0;-1.366,-.366,0;-3.2321,-1.5981,0;-.5,-.866,0;-4.2321,-3.3301,0;.366,-1.366,0;-3.7321,-2.4641,0;1,0,0;-.5,.866,0;-3.616,-4.2631,0;-3.116,-3.3971,0;-2.933,-4.0801,0;-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;-3.116,-3.3971,0;-2.616,-2.5311,0;-2.433,-3.2141,0;-1.9821,.567,0;-2.6651,.384,0;-3.1651,-.4821,0;-2.299,-.9821,0;-1.616,-.799,0;-1.116,.067,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-.75,-1.299,0;-4.6651,-3.0801,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;
Duplicates	CHEMBL5192372_m2_p0;CHEMBL5222160_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192372_m2_p0.sdf