CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193798_p7 (2536343)

Formula C₂₄H₃₄N₆O

MW 422.57

InChIKey VFLXXFOMEUTAEL-KBMNOZCLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.73038

PSA 61.27

MR 139.024

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 419.73539

PM7_Total_Energy_ev -4801.83527

PM7_Electronic_Energy_ev -41834.4753

PM7_Dipole_Debye 7.75969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.292

PM7_LUMO_Energy_ev -6.571

PM7_COSMO_Area_square_ang 470.92

PM7_COSMO_Volue_cubic_ang 535.32

PM7_Electron_Affinity_ev 6.571

PM7_Ionization_Energy_ev 12.292

PM7_Energy_Gap_ev 5.721

PM7_Global_Hardness_ev 2.8605

PM7_Global_Softness_ev 0.34958923265163433

PM7_Chemical_Potential_ev -9.4315

PM7_Electronigativity_ev 9.4315

PM7_Back_Donation_Energy_ev -0.715125

PM7_Electrophilicity_ev 15.548539110295403

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

SMILES C(#N)c1cccnc1N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)N1CC[NH+](CC1)CCC[NH+]1CCN(CC1)c1ncccc1C#N

InChI 1/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3/p+2/fC24H34N6O/h27-28H/q+2

InChI_3D 1S/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3/p+2

AuxInfo 1/1/N:21,2,22,3,4,5,6,7,8,23,24,17,18,19,20,13,14,15,16,1,9,10,11,12,25,26,29,30,27,28,31/E:(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s1s3;s4d5;s6d7;d9;;;;;s13;s14;s15;s16;;;s22;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s23;s19s20s24;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;s24;s24;s29;s30;/rC:1.7328,-.0038,0;-.8675,.4975,0;;7.9766,10.6639,0;8.8397,9.1588,0;8.8486,11.1639,0;9.7117,9.6588,0;-.8675,1.5027,0;.8675,.4975,0;7.9766,9.6639,0;9.7206,10.6639,0;.8675,1.5027,0;7.1089,8.1664,0;6.2459,9.6714,0;1.7352,3.0001,0;2.5981,1.4952,0;6.237,7.6665,0;5.374,9.1714,0;2.6071,3.5001,0;3.4701,1.9952,0;10.591,12.1614,0;4.422,5.5833,0;4.765,6.5226,0;4.0791,4.644,0;2.5981,-.505,0;0,2.0104,0;7.1091,9.1664,0;1.735,2.0001,0;5.3652,8.1665,0;3.4788,3.0001,0;10.5881,11.1614,0;-1.3001,.2469,0;0,-.5,0;7.544,10.9146,0;8.8375,8.6588,0;8.8486,11.6639,0;10.1432,9.4063,0;-1.3012,1.7514,0;7.6014,8.2527,0;7.279,7.6963,0;5.926,10.0556,0;6.5692,10.0529,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;6.558,7.2831,0;5.9159,7.2832,0;4.881,9.0879,0;5.2053,9.6421,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;10.091,12.1629,0;11.091,12.1599,0;10.5925,12.6614,0;4.8917,5.4118,0;3.9524,5.7548,0;4.2954,6.6941,0;5.2347,6.3511,0;4.5487,4.4725,0;3.6094,4.8154,0;4.8733,8.2557,0;3.9708,2.9109,0;

Duplicates CHEMBL5193798_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p7.sdf

Formula	C₂₄H₃₄N₆O
MW	422.57
InChIKey	VFLXXFOMEUTAEL-KBMNOZCLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.73038
PSA	61.27
MR	139.024
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	419.73539
PM7_Total_Energy_ev	-4801.83527
PM7_Electronic_Energy_ev	-41834.4753
PM7_Dipole_Debye	7.75969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.292
PM7_LUMO_Energy_ev	-6.571
PM7_COSMO_Area_square_ang	470.92
PM7_COSMO_Volue_cubic_ang	535.32
PM7_Electron_Affinity_ev	6.571
PM7_Ionization_Energy_ev	12.292
PM7_Energy_Gap_ev	5.721
PM7_Global_Hardness_ev	2.8605
PM7_Global_Softness_ev	0.34958923265163433
PM7_Chemical_Potential_ev	-9.4315
PM7_Electronigativity_ev	9.4315
PM7_Back_Donation_Energy_ev	-0.715125
PM7_Electrophilicity_ev	15.548539110295403
OPENEYE_Name	2-[4-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)N1CC[NH+](CC1)CCC[NH+]1CCN(CC1)c1ncccc1C#N
InChI	1/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3/p+2/fC24H34N6O/h27-28H/q+2
InChI_3D	1S/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3/p+2
AuxInfo	1/1/N:21,2,22,3,4,5,6,7,8,23,24,17,18,19,20,13,14,15,16,1,9,10,11,12,25,26,29,30,27,28,31/E:(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s1s3;s4d5;s6d7;d9;;;;;s13;s14;s15;s16;;;s22;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s23;s19s20s24;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;s24;s24;s29;s30;/rC:1.7328,-.0038,0;-.8675,.4975,0;;7.9766,10.6639,0;8.8397,9.1588,0;8.8486,11.1639,0;9.7117,9.6588,0;-.8675,1.5027,0;.8675,.4975,0;7.9766,9.6639,0;9.7206,10.6639,0;.8675,1.5027,0;7.1089,8.1664,0;6.2459,9.6714,0;1.7352,3.0001,0;2.5981,1.4952,0;6.237,7.6665,0;5.374,9.1714,0;2.6071,3.5001,0;3.4701,1.9952,0;10.591,12.1614,0;4.422,5.5833,0;4.765,6.5226,0;4.0791,4.644,0;2.5981,-.505,0;0,2.0104,0;7.1091,9.1664,0;1.735,2.0001,0;5.3652,8.1665,0;3.4788,3.0001,0;10.5881,11.1614,0;-1.3001,.2469,0;0,-.5,0;7.544,10.9146,0;8.8375,8.6588,0;8.8486,11.6639,0;10.1432,9.4063,0;-1.3012,1.7514,0;7.6014,8.2527,0;7.279,7.6963,0;5.926,10.0556,0;6.5692,10.0529,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;6.558,7.2831,0;5.9159,7.2832,0;4.881,9.0879,0;5.2053,9.6421,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;10.091,12.1629,0;11.091,12.1599,0;10.5925,12.6614,0;4.8917,5.4118,0;3.9524,5.7548,0;4.2954,6.6941,0;5.2347,6.3511,0;4.5487,4.4725,0;3.6094,4.8154,0;4.8733,8.2557,0;3.9708,2.9109,0;
Duplicates	CHEMBL5193798_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p7.sdf