CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183966_s0_p0 (98708)

Formula C₁₂H₁₈N₂

MW 190.29

InChIKey WVHNHHJEHFWYHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.3551

PSA 24.06

MR 66.7624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.79384

PM7_Total_Energy_ev -2089.03084

PM7_Electronic_Energy_ev -13948.97793

PM7_Dipole_Debye 0.36941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 233.42

PM7_COSMO_Volue_cubic_ang 256.78

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.068189024390244

OPENEYE_Name (2~{R},3~{R},5~{R})-2,3-dimethyl-5-phenyl-piperazine

SMILES c1ccc(cc1)C2CNC(C(N2)C)C

Canonical_SMILES C[C@H]1N[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

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/t9-,10-,12+/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,7,9,10,6,8,13,14/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.0126,0;

Duplicates ChEBI183966_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p0.sdf

Formula	C₁₂H₁₈N₂
MW	190.29
InChIKey	WVHNHHJEHFWYHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.3551
PSA	24.06
MR	66.7624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.79384
PM7_Total_Energy_ev	-2089.03084
PM7_Electronic_Energy_ev	-13948.97793
PM7_Dipole_Debye	0.36941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	233.42
PM7_COSMO_Volue_cubic_ang	256.78
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.068189024390244
OPENEYE_Name	(2~{R},3~{R},5~{R})-2,3-dimethyl-5-phenyl-piperazine
SMILES	c1ccc(cc1)C2CNC(C(N2)C)C
Canonical_SMILES	C[C@H]1N[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
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/t9-,10-,12+/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,7,9,10,6,8,13,14/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.0126,0;
Duplicates	ChEBI183966_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183966_s0_p0.sdf