CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101032_p0 (1089)

Formula C₁₇H₂₀N₂

MW 252.36

InChIKey VEJWDLHOLWGRLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.0117

PSA 6.48

MR 87.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.55482

PM7_Total_Energy_ev -2729.30563

PM7_Electronic_Energy_ev -19752.18911

PM7_Dipole_Debye 1.63301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 299.45

PM7_COSMO_Volue_cubic_ang 331.12

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -3.919

PM7_Electronigativity_ev 3.919

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 1.8711697124756335

OPENEYE_Name 1-benzyl-4-phenyl-piperazine

SMILES c1ccc(cc1)CN2CCN(CC2)c3ccccc3

Canonical_SMILES c1ccc(cc1)CN1CCN(CC1)c1ccccc1

InChI 1/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2

InChI_3D 1S/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,17,11,12,19,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:39nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s12s13s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8674,5.523,0;.8674,-3.508,0;1.7349,5.0255,0;-.0001,5.0255,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,4.0203,0;-.0001,4.0203,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,3.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.023,0;.8674,-4.008,0;2.1676,5.2761,0;-.4327,5.2761,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL101032_p0;CHEMBL2153430_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p0.sdf

Formula	C₁₇H₂₀N₂
MW	252.36
InChIKey	VEJWDLHOLWGRLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.0117
PSA	6.48
MR	87.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.55482
PM7_Total_Energy_ev	-2729.30563
PM7_Electronic_Energy_ev	-19752.18911
PM7_Dipole_Debye	1.63301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	299.45
PM7_COSMO_Volue_cubic_ang	331.12
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-3.919
PM7_Electronigativity_ev	3.919
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	1.8711697124756335
OPENEYE_Name	1-benzyl-4-phenyl-piperazine
SMILES	c1ccc(cc1)CN2CCN(CC2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)CN1CCN(CC1)c1ccccc1
InChI	1/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2
InChI_3D	1S/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,17,11,12,19,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:39nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s12s13s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8674,5.523,0;.8674,-3.508,0;1.7349,5.0255,0;-.0001,5.0255,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,4.0203,0;-.0001,4.0203,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,3.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.023,0;.8674,-4.008,0;2.1676,5.2761,0;-.4327,5.2761,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL101032_p0;CHEMBL2153430_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p0.sdf