CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112430_p0_t1 (13628)

Formula C₂₅H₃₄N₆O₂

MW 450.58

InChIKey YCKBHTBMFPXNSP-CYSSEVJCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.2796

PSA 91.82

MR 138.453

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.96042

PM7_Total_Energy_ev -5223.01069

PM7_Electronic_Energy_ev -50777.98099

PM7_Dipole_Debye 9.87652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.713

PM7_LUMO_Energy_ev -5.449

PM7_COSMO_Area_square_ang 455.55

PM7_COSMO_Volue_cubic_ang 556.79

PM7_Electron_Affinity_ev 5.449

PM7_Ionization_Energy_ev 12.713

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -9.081

PM7_Electronigativity_ev 9.081

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 11.352500137665197

OPENEYE_Name 2-[[4-hydroxy-14-(2-piperidin-1-ium-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc2c3c(c1C(=O)NCC[NH+](C)C)Nc4ccc(cc4-c3nn2CC[NH+]5CCCCC5)O

Canonical_SMILES C[NH+](CCNC(=O)c1ccc2c3c1[nH]c1ccc(cc1c3nn2CC[NH+]1CCCCC1)O)C

InChI 1/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,27,32H,3-5,10-15H2,1-2H3,(H,26,33)/p+2/fC25H34N6O2/h26,29-30H/q+2

InChI_3D 1S/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,27,32H,3-5,10-15H2,1-2H3,(H,26,33)/p+2

AuxInfo 1/1/N:20,21,15,16,17,4,1,3,2,23,18,19,25,24,22,5,12,8,7,10,9,6,11,13,14,29,28,26,31,30,27,33,32/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;s15;s15;s16;s17;;;;;s22;s23;d13;s9s22s26;s10s11;s14s23;s18s19s24;s20s21s25;d14;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;s33;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;0,1.007,0;2.6048,1.5144,0;4.3464,-2.2518,0;9.036,5.3007,0;8.6075,4.3971,0;8.4725,6.1268,0;7.6053,4.3188,0;7.4703,6.0486,0;2.4768,-5.7499,0;3.4757,-6.7509,0;5.0728,3.2141,0;3.4788,-3.7509,0;5.7851,3.9159,0;3.4778,-4.7509,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;3.4799,-2.7509,0;7.0317,5.1442,0;3.4768,-5.7509,0;5.2119,-2.7527,0;-.8675,1.5044,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;9.3932,5.6505,0;9.4431,5.0104,0;9.0895,4.2641,0;8.5597,3.8994,0;8.348,6.6111,0;8.928,6.333,0;7.7312,3.8349,0;7.1511,4.11,0;6.9891,6.1844,0;7.5195,6.5461,0;2.4773,-5.2499,0;2.4763,-6.2499,0;1.9768,-5.7494,0;2.9757,-6.7504,0;3.9757,-6.7514,0;3.4752,-7.2509,0;5.4237,2.8579,0;4.7219,3.5702,0;3.9788,-3.7514,0;2.9788,-3.7504,0;5.4342,4.2721,0;6.1361,3.5598,0;3.9778,-4.7514,0;2.9778,-4.7504,0;2.6068,-.9996,0;3.0471,-2.5005,0;6.6254,5.4356,0;3.9768,-5.7514,0;-1.2998,1.2531,0;

Duplicates CHEMBL112430_p0_t1;CHEMBL112430_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t1.sdf

Formula	C₂₅H₃₄N₆O₂
MW	450.58
InChIKey	YCKBHTBMFPXNSP-CYSSEVJCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.2796
PSA	91.82
MR	138.453
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.96042
PM7_Total_Energy_ev	-5223.01069
PM7_Electronic_Energy_ev	-50777.98099
PM7_Dipole_Debye	9.87652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.713
PM7_LUMO_Energy_ev	-5.449
PM7_COSMO_Area_square_ang	455.55
PM7_COSMO_Volue_cubic_ang	556.79
PM7_Electron_Affinity_ev	5.449
PM7_Ionization_Energy_ev	12.713
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-9.081
PM7_Electronigativity_ev	9.081
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	11.352500137665197
OPENEYE_Name	2-[[4-hydroxy-14-(2-piperidin-1-ium-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc2c3c(c1C(=O)NCC[NH+](C)C)Nc4ccc(cc4-c3nn2CC[NH+]5CCCCC5)O
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc2c3c1[nH]c1ccc(cc1c3nn2CC[NH+]1CCCCC1)O)C
InChI	1/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,27,32H,3-5,10-15H2,1-2H3,(H,26,33)/p+2/fC25H34N6O2/h26,29-30H/q+2
InChI_3D	1S/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,27,32H,3-5,10-15H2,1-2H3,(H,26,33)/p+2
AuxInfo	1/1/N:20,21,15,16,17,4,1,3,2,23,18,19,25,24,22,5,12,8,7,10,9,6,11,13,14,29,28,26,31,30,27,33,32/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;s15;s15;s16;s17;;;;;s22;s23;d13;s9s22s26;s10s11;s14s23;s18s19s24;s20s21s25;d14;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;s33;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;0,1.007,0;2.6048,1.5144,0;4.3464,-2.2518,0;9.036,5.3007,0;8.6075,4.3971,0;8.4725,6.1268,0;7.6053,4.3188,0;7.4703,6.0486,0;2.4768,-5.7499,0;3.4757,-6.7509,0;5.0728,3.2141,0;3.4788,-3.7509,0;5.7851,3.9159,0;3.4778,-4.7509,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;3.4799,-2.7509,0;7.0317,5.1442,0;3.4768,-5.7509,0;5.2119,-2.7527,0;-.8675,1.5044,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;9.3932,5.6505,0;9.4431,5.0104,0;9.0895,4.2641,0;8.5597,3.8994,0;8.348,6.6111,0;8.928,6.333,0;7.7312,3.8349,0;7.1511,4.11,0;6.9891,6.1844,0;7.5195,6.5461,0;2.4773,-5.2499,0;2.4763,-6.2499,0;1.9768,-5.7494,0;2.9757,-6.7504,0;3.9757,-6.7514,0;3.4752,-7.2509,0;5.4237,2.8579,0;4.7219,3.5702,0;3.9788,-3.7514,0;2.9788,-3.7504,0;5.4342,4.2721,0;6.1361,3.5598,0;3.9778,-4.7514,0;2.9778,-4.7504,0;2.6068,-.9996,0;3.0471,-2.5005,0;6.6254,5.4356,0;3.9768,-5.7514,0;-1.2998,1.2531,0;
Duplicates	CHEMBL112430_p0_t1;CHEMBL112430_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t1.sdf