CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103871_p0_t0 (3988)

Formula C₂₀H₂₂N₄

MW 318.42

InChIKey PORLBUSMWVWYQB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.4018

PSA 35.16

MR 104.771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.25723

PM7_Total_Energy_ev -3496.70563

PM7_Electronic_Energy_ev -27140.38636

PM7_Dipole_Debye 4.00392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.935

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 360.86

PM7_COSMO_Volue_cubic_ang 398.95

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 7.935

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.175

PM7_Electronigativity_ev 4.175

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 2.3179022606382977

OPENEYE_Name 1-phenyl-4-[(2-phenyl-1~{H}-imidazol-4-yl)methyl]piperazine

SMILES c1ccc(cc1)c2nc(c[nH]2)CN3CCN(CC3)c4ccccc4

Canonical_SMILES c1ccc(cc1)N1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1

InChI 1/C20H22N4/c1-3-7-17(8-4-1)20-21-15-18(22-20)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,15H,11-14,16H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H22N4/c1-3-7-17(8-4-1)20-21-15-18(22-20)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,15H,11-14,16H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,16,17,11,20,12,14,13,15,22,21,24,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s12;;;s16;s17;s14;s14d15;s11s15;s13s16s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.1376,7.4907,0;.8674,-3.508,0;3.547,6.5783,0;2.1434,7.5981,0;-.0001,-3.0105,0;1.7349,-3.0105,0;2.9562,5.765,0;1.5525,6.7848,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.0591,4.1015,0;1.9559,5.8642,0;.8674,-1.4976,0;.8674,3.5126,0;1.3682,5.0552,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.6768,4.1023,0;.3637,5.0542,0;.8674,-.4976,0;.8674,1.5126,0;3.4315,7.8952,0;.8674,-4.008,0;4.0444,6.5267,0;1.9407,8.0551,0;-.4328,-3.2611,0;2.1675,-3.2611,0;3.1609,5.3089,0;1.0554,6.8386,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4161,3.9462,0;-.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;.0687,5.4579,0;

Duplicates CHEMBL103871_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p0_t0.sdf

Formula	C₂₀H₂₂N₄
MW	318.42
InChIKey	PORLBUSMWVWYQB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.4018
PSA	35.16
MR	104.771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.25723
PM7_Total_Energy_ev	-3496.70563
PM7_Electronic_Energy_ev	-27140.38636
PM7_Dipole_Debye	4.00392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.935
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	360.86
PM7_COSMO_Volue_cubic_ang	398.95
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	7.935
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.175
PM7_Electronigativity_ev	4.175
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	2.3179022606382977
OPENEYE_Name	1-phenyl-4-[(2-phenyl-1~{H}-imidazol-4-yl)methyl]piperazine
SMILES	c1ccc(cc1)c2nc(c[nH]2)CN3CCN(CC3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)N1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
InChI	1/C20H22N4/c1-3-7-17(8-4-1)20-21-15-18(22-20)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,15H,11-14,16H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H22N4/c1-3-7-17(8-4-1)20-21-15-18(22-20)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,15H,11-14,16H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,16,17,11,20,12,14,13,15,22,21,24,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s12;;;s16;s17;s14;s14d15;s11s15;s13s16s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.1376,7.4907,0;.8674,-3.508,0;3.547,6.5783,0;2.1434,7.5981,0;-.0001,-3.0105,0;1.7349,-3.0105,0;2.9562,5.765,0;1.5525,6.7848,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.0591,4.1015,0;1.9559,5.8642,0;.8674,-1.4976,0;.8674,3.5126,0;1.3682,5.0552,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.6768,4.1023,0;.3637,5.0542,0;.8674,-.4976,0;.8674,1.5126,0;3.4315,7.8952,0;.8674,-4.008,0;4.0444,6.5267,0;1.9407,8.0551,0;-.4328,-3.2611,0;2.1675,-3.2611,0;3.1609,5.3089,0;1.0554,6.8386,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4161,3.9462,0;-.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;.0687,5.4579,0;
Duplicates	CHEMBL103871_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p0_t0.sdf