CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111896_p0 (12993)

Formula C₁₉H₂₄N₂

MW 280.41

InChIKey BBEVNYGQARSQPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

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 3.77

logP 3.4443

PSA 6.48

MR 96.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.07862

PM7_Total_Energy_ev -3029.24168

PM7_Electronic_Energy_ev -23015.52492

PM7_Dipole_Debye 1.73288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.038

PM7_LUMO_Energy_ev 0.298

PM7_COSMO_Area_square_ang 337.7

PM7_COSMO_Volue_cubic_ang 377.41

PM7_Electron_Affinity_ev -0.298

PM7_Ionization_Energy_ev 8.038

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -3.87

PM7_Electronigativity_ev 3.87

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 1.7966530710172746

OPENEYE_Name 1-phenyl-4-(3-phenylpropyl)piperazine

SMILES c1ccc(cc1)CCCN2CCN(CC2)c3ccccc3

Canonical_SMILES c1ccc(cc1)CCCN1CCN(CC1)c1ccccc1

InChI 1/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2

InChI_3D 1S/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,18,7,8,17,9,10,19,15,16,13,14,11,12,21,20/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s17;s18;s12s13s14;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.8674,7.523,0;.8674,-3.508,0;1.7349,7.0255,0;-.0001,7.0255,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,6.0203,0;-.0001,6.0203,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,5.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,8.023,0;.8674,-4.008,0;2.1675,7.2761,0;-.4327,7.2761,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1686,5.7716,0;-.4338,5.7716,0;-.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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL111896_p0;CHEMBL2153432_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p0.sdf

Formula	C₁₉H₂₄N₂
MW	280.41
InChIKey	BBEVNYGQARSQPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
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	3.77
logP	3.4443
PSA	6.48
MR	96.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.07862
PM7_Total_Energy_ev	-3029.24168
PM7_Electronic_Energy_ev	-23015.52492
PM7_Dipole_Debye	1.73288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.038
PM7_LUMO_Energy_ev	0.298
PM7_COSMO_Area_square_ang	337.7
PM7_COSMO_Volue_cubic_ang	377.41
PM7_Electron_Affinity_ev	-0.298
PM7_Ionization_Energy_ev	8.038
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-3.87
PM7_Electronigativity_ev	3.87
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	1.7966530710172746
OPENEYE_Name	1-phenyl-4-(3-phenylpropyl)piperazine
SMILES	c1ccc(cc1)CCCN2CCN(CC2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)CCCN1CCN(CC1)c1ccccc1
InChI	1/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2
InChI_3D	1S/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,18,7,8,17,9,10,19,15,16,13,14,11,12,21,20/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s17;s18;s12s13s14;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.8674,7.523,0;.8674,-3.508,0;1.7349,7.0255,0;-.0001,7.0255,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,6.0203,0;-.0001,6.0203,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,5.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,8.023,0;.8674,-4.008,0;2.1675,7.2761,0;-.4327,7.2761,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1686,5.7716,0;-.4338,5.7716,0;-.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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL111896_p0;CHEMBL2153432_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p0.sdf