CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183966_s0_p7 (98709)

Formula C₁₂H₁₉N₂

MW 191.3

InChIKey WVHNHHJEHFWYHH-QELWTTHENA-O

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 3

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.5693

PSA 28.64

MR 67.7251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.07734

PM7_Total_Energy_ev -2096.39482

PM7_Electronic_Energy_ev -14278.75009

PM7_Dipole_Debye 4.56527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.982

PM7_LUMO_Energy_ev -3.891

PM7_COSMO_Area_square_ang 235.55

PM7_COSMO_Volue_cubic_ang 260.1

PM7_Electron_Affinity_ev 3.891

PM7_Ionization_Energy_ev 12.982

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -8.4365

PM7_Electronigativity_ev 8.4365

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 7.829120256297437

OPENEYE_Name (2~{R},3~{R},5~{R})-2,3-dimethyl-5-phenyl-piperazin-4-ium

SMILES c1ccc(cc1)C2CNC(C([NH2+]2)C)C

Canonical_SMILES C[C@H]1[NH2+][C@@H](CN[C@@H]1C)c1ccccc1

InChI 1/C12H18N2/c1-9-10(2)14-12(8-13-9)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/p+1/fC12H19N2/h14H/q+1

InChI_3D 1S/C12H18N2/c1-9-10(2)14-12(8-13-9)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/p+1/t9-,10-,12+/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,4,5,7,9,10,6,8,13,14/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;;s9;s9;s10;s7s9;s8s10;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:-3.702,.345,0;-3.3645,1.2863,0;-3.0599,-.4217,0;-2.3749,1.4628,0;-2.0704,-.2453,0;-1.7228,.6979,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.0751,-.9403,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-4.1942,.2572,0;-3.6872,1.6683,0;-3.2307,-.8916,0;-2.2062,1.9335,0;-1.7494,-.6286,0;-.1701,-.4702,0;-.4925,.0864,0;-.1728,1.4743,0;2.2273,.0864,0;2.227,.9173,0;2.5452,-.7702,0;1.6049,-1.1105,0;2.2452,-1.4105,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.8674,-.9976,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates ChEBI183966_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p7.sdf

Formula	C₁₂H₁₉N₂
MW	191.3
InChIKey	WVHNHHJEHFWYHH-QELWTTHENA-O
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	3
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.5693
PSA	28.64
MR	67.7251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.07734
PM7_Total_Energy_ev	-2096.39482
PM7_Electronic_Energy_ev	-14278.75009
PM7_Dipole_Debye	4.56527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.982
PM7_LUMO_Energy_ev	-3.891
PM7_COSMO_Area_square_ang	235.55
PM7_COSMO_Volue_cubic_ang	260.1
PM7_Electron_Affinity_ev	3.891
PM7_Ionization_Energy_ev	12.982
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-8.4365
PM7_Electronigativity_ev	8.4365
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	7.829120256297437
OPENEYE_Name	(2~{R},3~{R},5~{R})-2,3-dimethyl-5-phenyl-piperazin-4-ium
SMILES	c1ccc(cc1)C2CNC(C([NH2+]2)C)C
Canonical_SMILES	C[C@H]1[NH2+][C@@H](CN[C@@H]1C)c1ccccc1
InChI	1/C12H18N2/c1-9-10(2)14-12(8-13-9)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/p+1/fC12H19N2/h14H/q+1
InChI_3D	1S/C12H18N2/c1-9-10(2)14-12(8-13-9)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/p+1/t9-,10-,12+/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,4,5,7,9,10,6,8,13,14/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;;s9;s9;s10;s7s9;s8s10;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:-3.702,.345,0;-3.3645,1.2863,0;-3.0599,-.4217,0;-2.3749,1.4628,0;-2.0704,-.2453,0;-1.7228,.6979,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.0751,-.9403,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-4.1942,.2572,0;-3.6872,1.6683,0;-3.2307,-.8916,0;-2.2062,1.9335,0;-1.7494,-.6286,0;-.1701,-.4702,0;-.4925,.0864,0;-.1728,1.4743,0;2.2273,.0864,0;2.227,.9173,0;2.5452,-.7702,0;1.6049,-1.1105,0;2.2452,-1.4105,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.8674,-.9976,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	ChEBI183966_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p7.sdf