CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103871_p7_t0 (3989)

Formula C₂₀H₂₃N₄

MW 319.43

InChIKey PORLBUSMWVWYQB-UVRABSTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.616

PSA 36.36

MR 105.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.28341

PM7_Total_Energy_ev -3504.28656

PM7_Electronic_Energy_ev -28108.52625

PM7_Dipole_Debye 7.42784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.089

PM7_LUMO_Energy_ev -3.334

PM7_COSMO_Area_square_ang 358.73

PM7_COSMO_Volue_cubic_ang 404.95

PM7_Electron_Affinity_ev 3.334

PM7_Ionization_Energy_ev 11.089

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -7.2115

PM7_Electronigativity_ev 7.2115

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 6.70609055448098

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

SMILES c1ccc(cc1)c2nc(c[nH]2)C[NH+]3CCN(CC3)c4ccccc4

Canonical_SMILES c1ccc(cc1)N1CC[NH+](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)/p+1/fC20H23N4/h21,23H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-1.7309,8.1209,0;.8674,-3.508,0;-.83,7.6868,0;-2.5606,7.5625,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.758,6.6842,0;-2.4885,6.5599,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-1.9019,3.5455,0;-1.5868,6.1156,0;.8674,-1.4976,0;-.9043,3.6158,0;-1.5152,5.1182,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.6652,4.5883,0;-2.2828,4.4703,0;.8674,-.4976,0;.8674,1.5126,0;-1.7668,8.6196,0;.8674,-4.008,0;-.4164,7.9678,0;-3.0101,7.7814,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.3075,6.4672,0;-2.9033,6.2807,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.1653,3.1205,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.7685,4.589,0;1.1895,1.895,0;

Duplicates CHEMBL103871_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p7_t0.sdf

Formula	C₂₀H₂₃N₄
MW	319.43
InChIKey	PORLBUSMWVWYQB-UVRABSTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.616
PSA	36.36
MR	105.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.28341
PM7_Total_Energy_ev	-3504.28656
PM7_Electronic_Energy_ev	-28108.52625
PM7_Dipole_Debye	7.42784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.089
PM7_LUMO_Energy_ev	-3.334
PM7_COSMO_Area_square_ang	358.73
PM7_COSMO_Volue_cubic_ang	404.95
PM7_Electron_Affinity_ev	3.334
PM7_Ionization_Energy_ev	11.089
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-7.2115
PM7_Electronigativity_ev	7.2115
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	6.70609055448098
OPENEYE_Name	1-phenyl-4-[(2-phenyl-1~{H}-imidazol-4-yl)methyl]piperazin-4-ium
SMILES	c1ccc(cc1)c2nc(c[nH]2)C[NH+]3CCN(CC3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)N1CC[NH+](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)/p+1/fC20H23N4/h21,23H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-1.7309,8.1209,0;.8674,-3.508,0;-.83,7.6868,0;-2.5606,7.5625,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.758,6.6842,0;-2.4885,6.5599,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-1.9019,3.5455,0;-1.5868,6.1156,0;.8674,-1.4976,0;-.9043,3.6158,0;-1.5152,5.1182,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.6652,4.5883,0;-2.2828,4.4703,0;.8674,-.4976,0;.8674,1.5126,0;-1.7668,8.6196,0;.8674,-4.008,0;-.4164,7.9678,0;-3.0101,7.7814,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.3075,6.4672,0;-2.9033,6.2807,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.1653,3.1205,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.7685,4.589,0;1.1895,1.895,0;
Duplicates	CHEMBL103871_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103871_p7_t0.sdf