CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112037_p0 (13158)

Formula C₂₃H₂₆N₂

MW 330.47

InChIKey ZDMWBBFQNAAKPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

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 4.82

logP 4.5975

PSA 6.48

MR 114.309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.06192

PM7_Total_Energy_ev -3547.3971

PM7_Electronic_Energy_ev -28707.55148

PM7_Dipole_Debye 1.82798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.046

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 383

PM7_COSMO_Volue_cubic_ang 434.36

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.046

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 2.5823892508143325

OPENEYE_Name 1-[3-(2-naphthyl)propyl]-4-phenyl-piperazine

SMILES c1ccc(cc1)N2CCN(CC2)CCCc3ccc4ccccc4c3

Canonical_SMILES c1ccc(cc1)N1CCN(CC1)CCCc1ccc2c(c1)cccc2

InChI 1/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2

InChI_3D 1S/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2

AuxInfo 1/0/N:1,4,5,2,3,22,21,6,7,10,11,9,8,23,19,20,17,18,12,15,13,14,16,25,24/E:(2,3)(10,11)(15,16)(17,18)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;;;s17;s18;s15;s21;s22;s16s17s18;s19s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8674,-3.508,0;1.7322,9.0245,0;2.6031,8.5214,0;-.0001,-3.0105,0;1.7349,-3.0105,0;.867,8.522,0;2.6086,7.5158,0;-.0023,7.0194,0;-.0041,6.0146,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7406,6.0155,0;.8633,7.5203,0;1.7348,7.0184,0;.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,-4.008,0;1.7317,9.5245,0;3.0354,8.7725,0;-.4328,-3.2611,0;2.1675,-3.2611,0;.4342,8.7722,0;3.0415,7.2657,0;-.4352,7.2696,0;-.4372,5.7647,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1742,5.7666,0;-.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 CHEMBL112037_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p0.sdf

Formula	C₂₃H₂₆N₂
MW	330.47
InChIKey	ZDMWBBFQNAAKPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
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	4.82
logP	4.5975
PSA	6.48
MR	114.309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.06192
PM7_Total_Energy_ev	-3547.3971
PM7_Electronic_Energy_ev	-28707.55148
PM7_Dipole_Debye	1.82798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.046
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	383
PM7_COSMO_Volue_cubic_ang	434.36
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.046
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	2.5823892508143325
OPENEYE_Name	1-[3-(2-naphthyl)propyl]-4-phenyl-piperazine
SMILES	c1ccc(cc1)N2CCN(CC2)CCCc3ccc4ccccc4c3
Canonical_SMILES	c1ccc(cc1)N1CCN(CC1)CCCc1ccc2c(c1)cccc2
InChI	1/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2
InChI_3D	1S/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2
AuxInfo	1/0/N:1,4,5,2,3,22,21,6,7,10,11,9,8,23,19,20,17,18,12,15,13,14,16,25,24/E:(2,3)(10,11)(15,16)(17,18)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;;;s17;s18;s15;s21;s22;s16s17s18;s19s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8674,-3.508,0;1.7322,9.0245,0;2.6031,8.5214,0;-.0001,-3.0105,0;1.7349,-3.0105,0;.867,8.522,0;2.6086,7.5158,0;-.0023,7.0194,0;-.0041,6.0146,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7406,6.0155,0;.8633,7.5203,0;1.7348,7.0184,0;.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,-4.008,0;1.7317,9.5245,0;3.0354,8.7725,0;-.4328,-3.2611,0;2.1675,-3.2611,0;.4342,8.7722,0;3.0415,7.2657,0;-.4352,7.2696,0;-.4372,5.7647,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1742,5.7666,0;-.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	CHEMBL112037_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p0.sdf