CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196828_p7 (2539668)

Formula C₂₃H₃₁N₆O

MW 407.54

InChIKey HKODNYJFALMYIC-OWDOFNCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.12608

PSA 60.07

MR 133.255

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.65698

PM7_Total_Energy_ev -4647.01098

PM7_Electronic_Energy_ev -40629.02928

PM7_Dipole_Debye 12.51491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev -3.888

PM7_COSMO_Area_square_ang 442.73

PM7_COSMO_Volue_cubic_ang 517.94

PM7_Electron_Affinity_ev 3.888

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 6.122

PM7_Global_Hardness_ev 3.061

PM7_Global_Softness_ev 0.3266906239790918

PM7_Chemical_Potential_ev -6.949

PM7_Electronigativity_ev 6.949

PM7_Back_Donation_Energy_ev -0.76525

PM7_Electrophilicity_ev 7.887716595883698

OPENEYE_Name 2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile

SMILES C(#N)c1cccnc1N2CC[NH+](CC2)CCN3CCN(CC3)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CC[NH+]1CCN(CC1)c1ncccc1C#N

InChI 1/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3/p+1/fC23H31N6O/h27H/q+1

InChI_3D 1S/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3/p+1

AuxInfo 1/1/N:21,2,3,4,5,6,7,8,22,23,17,18,19,20,13,14,15,16,1,9,10,11,12,24,25,28,29,26,27,30/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;s1s5;d6;d7s10;d9;;;;;s13;s14;s15;s16;;;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s22;s19s20s23;s11s21;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:1.7328,-.0038,0;11.4509,.668,0;12.1019,1.4271,0;-.8675,.4975,0;;10.4669,.8465,0;11.7655,2.3744,0;-.8675,1.5027,0;.8675,.4975,0;10.1305,1.7938,0;10.7781,2.5625,0;.8675,1.5027,0;8.8118,2.9145,0;8.5022,1.2075,0;2.5981,1.4952,0;1.7352,3.0001,0;7.8228,3.0938,0;7.5132,1.3869,0;3.4701,1.9952,0;2.6071,3.5001,0;10.8412,4.9726,0;6.1847,2.5094,0;5.2007,2.6878,0;2.5981,-.505,0;0,2.0104,0;9.1466,1.9722,0;1.735,2.0001,0;7.1686,2.3309,0;3.4788,3.0001,0;10.1925,4.2116,0;11.6182,.1968,0;12.5935,1.3357,0;-1.3001,.2469,0;0,-.5,0;10.1431,.4655,0;12.091,2.7539,0;-1.3012,1.7514,0;9.3047,2.998,0;8.8147,3.4145,0;8.3293,.7384,0;8.9344,.9562,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;7.997,3.5625,0;7.392,3.3476,0;7.0207,1.3006,0;7.5117,.8869,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;10.4607,5.297,0;11.2217,4.6482,0;11.1656,5.3531,0;6.0955,2.0174,0;6.2739,3.0013,0;5.29,3.1798,0;5.1115,2.1958,0;3.6503,3.4698,0;

Duplicates CHEMBL5196828_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p7.sdf

Formula	C₂₃H₃₁N₆O
MW	407.54
InChIKey	HKODNYJFALMYIC-OWDOFNCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.12608
PSA	60.07
MR	133.255
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.65698
PM7_Total_Energy_ev	-4647.01098
PM7_Electronic_Energy_ev	-40629.02928
PM7_Dipole_Debye	12.51491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	-3.888
PM7_COSMO_Area_square_ang	442.73
PM7_COSMO_Volue_cubic_ang	517.94
PM7_Electron_Affinity_ev	3.888
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	6.122
PM7_Global_Hardness_ev	3.061
PM7_Global_Softness_ev	0.3266906239790918
PM7_Chemical_Potential_ev	-6.949
PM7_Electronigativity_ev	6.949
PM7_Back_Donation_Energy_ev	-0.76525
PM7_Electrophilicity_ev	7.887716595883698
OPENEYE_Name	2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2CC[NH+](CC2)CCN3CCN(CC3)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CC[NH+]1CCN(CC1)c1ncccc1C#N
InChI	1/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3/p+1/fC23H31N6O/h27H/q+1
InChI_3D	1S/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3/p+1
AuxInfo	1/1/N:21,2,3,4,5,6,7,8,22,23,17,18,19,20,13,14,15,16,1,9,10,11,12,24,25,28,29,26,27,30/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;s1s5;d6;d7s10;d9;;;;;s13;s14;s15;s16;;;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s22;s19s20s23;s11s21;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:1.7328,-.0038,0;11.4509,.668,0;12.1019,1.4271,0;-.8675,.4975,0;;10.4669,.8465,0;11.7655,2.3744,0;-.8675,1.5027,0;.8675,.4975,0;10.1305,1.7938,0;10.7781,2.5625,0;.8675,1.5027,0;8.8118,2.9145,0;8.5022,1.2075,0;2.5981,1.4952,0;1.7352,3.0001,0;7.8228,3.0938,0;7.5132,1.3869,0;3.4701,1.9952,0;2.6071,3.5001,0;10.8412,4.9726,0;6.1847,2.5094,0;5.2007,2.6878,0;2.5981,-.505,0;0,2.0104,0;9.1466,1.9722,0;1.735,2.0001,0;7.1686,2.3309,0;3.4788,3.0001,0;10.1925,4.2116,0;11.6182,.1968,0;12.5935,1.3357,0;-1.3001,.2469,0;0,-.5,0;10.1431,.4655,0;12.091,2.7539,0;-1.3012,1.7514,0;9.3047,2.998,0;8.8147,3.4145,0;8.3293,.7384,0;8.9344,.9562,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;7.997,3.5625,0;7.392,3.3476,0;7.0207,1.3006,0;7.5117,.8869,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;10.4607,5.297,0;11.2217,4.6482,0;11.1656,5.3531,0;6.0955,2.0174,0;6.2739,3.0013,0;5.29,3.1798,0;5.1115,2.1958,0;3.6503,3.4698,0;
Duplicates	CHEMBL5196828_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p7.sdf