CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198731_p7 (2541660)

Formula C₂₄H₂₆N₅O₂

MW 416.5

InChIKey BBQUSIVDWLMQKD-VEJTZYHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

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 2.78

logP 4.0309

PSA 67.74

MR 129.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.09521

PM7_Total_Energy_ev -4811.73596

PM7_Electronic_Energy_ev -42675.981

PM7_Dipole_Debye 12.59575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.063

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 430.71

PM7_COSMO_Volue_cubic_ang 506.19

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 11.063

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -7.389

PM7_Electronigativity_ev 7.389

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 7.430228769733261

OPENEYE_Name ~{N}-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide

SMILES c1ccc2c(c1)nc(n2C)C[NH+]3CCN(CC3)c4ccccc4NC(=O)c5ccco5

Canonical_SMILES O=C(c1ccco1)Nc1ccccc1N1CC[NH+](CC1)Cc1nc2c(n1C)cccc2

InChI 1/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)/p+1/fC24H26N5O2/h26,28H/q+1

InChI_3D 1S/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)/p+1

AuxInfo 1/1/N:23,1,4,2,3,5,6,9,7,8,10,21,22,19,20,11,24,12,15,13,14,16,17,18,25,29,26,28,27,30,31/E:(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;s5;d5;d6;d7s12;d8;d9s14;d10;;s16;;;s19;s20;;s17;s12d17;s13s17s23;s14s19s20;s21s22s24;s15s18;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s28;/rC:;0,1.0058,0;10.6209,-2.2194,0;10.4511,-3.2049,0;5.4044,-5.5803,0;.868,-.4979,0;.868,1.5137,0;9.856,-1.5752,0;9.5069,-3.5498,0;6.4052,-5.5429,0;5.0626,-4.6407,0;1.736,-.0013,0;1.736,1.0058,0;8.9118,-1.92,0;8.7324,-2.9091,0;6.6812,-4.5801,0;3.2858,.5022,0;7.6205,-4.2371,0;6.6339,-1.1355,0;7.7515,.1913,0;5.8652,-.488,0;6.9828,.8388,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;7.5733,-.7926,0;6.0358,.5024,0;7.7931,-3.2521,0;8.3873,-4.879,0;5.8472,-4.0201,0;-.4327,-.2506,0;-.4337,1.2545,0;11.0905,-2.0479,0;10.835,-3.5254,0;5.1253,-5.9952,0;.8677,-.9979,0;.868,2.0137,0;9.943,-1.0828,0;9.4221,-4.0425,0;6.7136,-5.9365,0;4.5815,-4.5042,0;6.8839,-1.5685,0;6.2506,-1.4565,0;8.0027,.6237,0;8.2207,.0186,0;5.6152,-.921,0;5.395,-.3179,0;6.7352,1.2733,0;7.367,1.1588,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;7.4098,-2.9311,0;5.9508,.9951,0;

Duplicates CHEMBL5198731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p7.sdf

Formula	C₂₄H₂₆N₅O₂
MW	416.5
InChIKey	BBQUSIVDWLMQKD-VEJTZYHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
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	2.78
logP	4.0309
PSA	67.74
MR	129.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.09521
PM7_Total_Energy_ev	-4811.73596
PM7_Electronic_Energy_ev	-42675.981
PM7_Dipole_Debye	12.59575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.063
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	430.71
PM7_COSMO_Volue_cubic_ang	506.19
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	11.063
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-7.389
PM7_Electronigativity_ev	7.389
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	7.430228769733261
OPENEYE_Name	~{N}-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide
SMILES	c1ccc2c(c1)nc(n2C)C[NH+]3CCN(CC3)c4ccccc4NC(=O)c5ccco5
Canonical_SMILES	O=C(c1ccco1)Nc1ccccc1N1CC[NH+](CC1)Cc1nc2c(n1C)cccc2
InChI	1/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)/p+1/fC24H26N5O2/h26,28H/q+1
InChI_3D	1S/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)/p+1
AuxInfo	1/1/N:23,1,4,2,3,5,6,9,7,8,10,21,22,19,20,11,24,12,15,13,14,16,17,18,25,29,26,28,27,30,31/E:(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;s5;d5;d6;d7s12;d8;d9s14;d10;;s16;;;s19;s20;;s17;s12d17;s13s17s23;s14s19s20;s21s22s24;s15s18;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s28;/rC:;0,1.0058,0;10.6209,-2.2194,0;10.4511,-3.2049,0;5.4044,-5.5803,0;.868,-.4979,0;.868,1.5137,0;9.856,-1.5752,0;9.5069,-3.5498,0;6.4052,-5.5429,0;5.0626,-4.6407,0;1.736,-.0013,0;1.736,1.0058,0;8.9118,-1.92,0;8.7324,-2.9091,0;6.6812,-4.5801,0;3.2858,.5022,0;7.6205,-4.2371,0;6.6339,-1.1355,0;7.7515,.1913,0;5.8652,-.488,0;6.9828,.8388,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;7.5733,-.7926,0;6.0358,.5024,0;7.7931,-3.2521,0;8.3873,-4.879,0;5.8472,-4.0201,0;-.4327,-.2506,0;-.4337,1.2545,0;11.0905,-2.0479,0;10.835,-3.5254,0;5.1253,-5.9952,0;.8677,-.9979,0;.868,2.0137,0;9.943,-1.0828,0;9.4221,-4.0425,0;6.7136,-5.9365,0;4.5815,-4.5042,0;6.8839,-1.5685,0;6.2506,-1.4565,0;8.0027,.6237,0;8.2207,.0186,0;5.6152,-.921,0;5.395,-.3179,0;6.7352,1.2733,0;7.367,1.1588,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;7.4098,-2.9311,0;5.9508,.9951,0;
Duplicates	CHEMBL5198731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p7.sdf