CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191151_p0 (105014)

Formula C₁₀H₂₃N₃

MW 185.31

InChIKey OJSYQVSXEGDEID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.5606

PSA 18.51

MR 60.5787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.90807

PM7_Total_Energy_ev -2097.23195

PM7_Electronic_Energy_ev -14212.20013

PM7_Dipole_Debye 3.49785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev 2.485

PM7_COSMO_Area_square_ang 246.41

PM7_COSMO_Volue_cubic_ang 266.09

PM7_Electron_Affinity_ev -2.485

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 11.114

PM7_Global_Hardness_ev 5.557

PM7_Global_Softness_ev 0.17995321216483715

PM7_Chemical_Potential_ev -3.072

PM7_Electronigativity_ev 3.072

PM7_Back_Donation_Energy_ev -1.38925

PM7_Electrophilicity_ev 0.8491257872953032

OPENEYE_Name ~{N},~{N},~{N}'-trimethyl-~{N}'-(4-piperidyl)ethane-1,2-diamine

SMILES C1CNCCC1N(C)CCN(C)C

Canonical_SMILES CN(C1CCNCC1)CCN(C)C

InChI 1/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3

InChI_3D 1S/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3

AuxInfo 1/0/N:7,8,6,1,2,3,4,10,9,5,11,13,12/E:(1,2)(4,5)(6,7)/rA:36cCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;;s9;s3s4;s5s6s9;s7s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;-.8902,-4.3324,0;.7368,-4.9264,0;.7807,-2.281,0;.4377,-3.2204,0;0,2.0104,0;1.1236,-1.3417,0;.0948,-4.1597,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.9765,-3.84,0;-.8038,-4.8249,0;-1.3827,-4.4188,0;.3535,-5.2474,0;1.1202,-4.6054,0;1.0579,-5.3097,0;.311,-2.1096,0;1.2503,-2.4525,0;.9074,-3.3919,0;-.032,-3.0489,0;0,2.5104,0;

Duplicates ChEBI191151_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p0.sdf

Formula	C₁₀H₂₃N₃
MW	185.31
InChIKey	OJSYQVSXEGDEID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.5606
PSA	18.51
MR	60.5787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.90807
PM7_Total_Energy_ev	-2097.23195
PM7_Electronic_Energy_ev	-14212.20013
PM7_Dipole_Debye	3.49785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	2.485
PM7_COSMO_Area_square_ang	246.41
PM7_COSMO_Volue_cubic_ang	266.09
PM7_Electron_Affinity_ev	-2.485
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	11.114
PM7_Global_Hardness_ev	5.557
PM7_Global_Softness_ev	0.17995321216483715
PM7_Chemical_Potential_ev	-3.072
PM7_Electronigativity_ev	3.072
PM7_Back_Donation_Energy_ev	-1.38925
PM7_Electrophilicity_ev	0.8491257872953032
OPENEYE_Name	~{N},~{N},~{N}'-trimethyl-~{N}'-(4-piperidyl)ethane-1,2-diamine
SMILES	C1CNCCC1N(C)CCN(C)C
Canonical_SMILES	CN(C1CCNCC1)CCN(C)C
InChI	1/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3
InChI_3D	1S/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3
AuxInfo	1/0/N:7,8,6,1,2,3,4,10,9,5,11,13,12/E:(1,2)(4,5)(6,7)/rA:36cCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;;s9;s3s4;s5s6s9;s7s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;-.8902,-4.3324,0;.7368,-4.9264,0;.7807,-2.281,0;.4377,-3.2204,0;0,2.0104,0;1.1236,-1.3417,0;.0948,-4.1597,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.9765,-3.84,0;-.8038,-4.8249,0;-1.3827,-4.4188,0;.3535,-5.2474,0;1.1202,-4.6054,0;1.0579,-5.3097,0;.311,-2.1096,0;1.2503,-2.4525,0;.9074,-3.3919,0;-.032,-3.0489,0;0,2.5104,0;
Duplicates	ChEBI191151_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191151_p0.sdf