CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4290_m1 (1680)

Formula C₁₂H₁₉N₂

MW 191.3

InChIKey MKGIQRNAGSSHRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.6068

PSA 3.24

MR 68.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.48298

PM7_Total_Energy_ev -2095.61601

PM7_Electronic_Energy_ev -14202.73556

PM7_Dipole_Debye 12.08777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.366

PM7_LUMO_Energy_ev -4.1

PM7_COSMO_Area_square_ang 237.15

PM7_COSMO_Volue_cubic_ang 261.64

PM7_Electron_Affinity_ev 4.1

PM7_Ionization_Energy_ev 11.366

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -7.733

PM7_Electronigativity_ev 7.733

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 8.230015001376273

OPENEYE_Name 1,1-dimethyl-4-phenyl-piperazin-1-ium

SMILES c1ccc(cc1)N2CC[N+](CC2)(C)C

Canonical_SMILES C[N+]1(C)CCN(CC1)c1ccccc1

InChI 1/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1

InChI_3D 1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1

AuxInfo 1/0/N:11,12,1,2,3,4,5,7,8,9,10,6,13,14/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:14+1/rA:33nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s6s7s8;s9s10s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;

Duplicates ChEBI4290_m1;ChEBI124985

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4290_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4290_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4290_m1.sdf

Formula	C₁₂H₁₉N₂
MW	191.3
InChIKey	MKGIQRNAGSSHRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.6068
PSA	3.24
MR	68.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.48298
PM7_Total_Energy_ev	-2095.61601
PM7_Electronic_Energy_ev	-14202.73556
PM7_Dipole_Debye	12.08777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.366
PM7_LUMO_Energy_ev	-4.1
PM7_COSMO_Area_square_ang	237.15
PM7_COSMO_Volue_cubic_ang	261.64
PM7_Electron_Affinity_ev	4.1
PM7_Ionization_Energy_ev	11.366
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-7.733
PM7_Electronigativity_ev	7.733
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	8.230015001376273
OPENEYE_Name	1,1-dimethyl-4-phenyl-piperazin-1-ium
SMILES	c1ccc(cc1)N2CC[N+](CC2)(C)C
Canonical_SMILES	C[N+]1(C)CCN(CC1)c1ccccc1
InChI	1/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1
InChI_3D	1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1
AuxInfo	1/0/N:11,12,1,2,3,4,5,7,8,9,10,6,13,14/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:14+1/rA:33nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s6s7s8;s9s10s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;
Duplicates	ChEBI4290_m1;ChEBI124985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4290_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4290_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4290_m1.sdf