CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112430_p7_t0 (13629)

Formula C₂₅H₃₄N₆O₂

MW 450.58

InChIKey OTKXDWWZLHVJBA-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 2.54

logP 2.2796

PSA 91.82

MR 138.453

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 346.74956

PM7_Total_Energy_ev -5221.41089

PM7_Electronic_Energy_ev -48885.2806

PM7_Dipole_Debye 12.51374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.15

PM7_LUMO_Energy_ev -5.748

PM7_COSMO_Area_square_ang 476.48

PM7_COSMO_Volue_cubic_ang 549.62

PM7_Electron_Affinity_ev 5.748

PM7_Ionization_Energy_ev 12.15

PM7_Energy_Gap_ev 6.402

PM7_Global_Hardness_ev 3.201

PM7_Global_Softness_ev 0.31240237425804435

PM7_Chemical_Potential_ev -8.949

PM7_Electronigativity_ev 8.949

PM7_Back_Donation_Energy_ev -0.80025

PM7_Electrophilicity_ev 12.509309746954077

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

SMILES c1cc2c3c(c1C(=O)NCC[NH+](C)C)nc4ccc(cc4c3NN2CC[NH+]5CCCCC5)O

Canonical_SMILES C[NH+](CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CC[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/h6-9,16,28,32H,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/h6-9,16,28,32H,3-5,10-15H2,1-2H3,(H,26,33)/p+2

AuxInfo 1/1/N:20,21,15,16,17,4,1,2,3,24,18,19,25,23,22,5,13,8,6,9,11,7,10,12,14,30,26,27,31,29,28,33,32/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;s17;;;;s22;;s24;d9s10;s12;s11s22s27;s18s19s23;s14s24;s20s21s25;d14;s13;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;s27;s30;s33;s29;s31;/rC:5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;;.8691,1.5157,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;0,1.007,0;4.3472,-1.5018,0;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;6.2096,-5.0037,0;5.2086,-6.0027,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2116,-3.0027,0;5.2106,-4.0027,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;7.0317,5.1442,0;5.2127,-2.0027,0;5.2096,-5.0027,0;3.4806,-2.0009,0;-.8675,1.5044,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;-.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;6.2091,-5.5037,0;6.7096,-5.0042,0;6.2101,-4.5037,0;4.7086,-6.0022,0;5.7086,-6.0032,0;5.208,-6.5027,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;4.7116,-3.0022,0;5.7116,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;2.2535,2.878,0;5.6459,-1.7531,0;-1.2998,1.2531,0;6.6254,5.4356,0;4.7096,-5.0022,0;

Duplicates CHEMBL112430_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p7_t0.sdf

Formula	C₂₅H₃₄N₆O₂
MW	450.58
InChIKey	OTKXDWWZLHVJBA-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	2.54
logP	2.2796
PSA	91.82
MR	138.453
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	346.74956
PM7_Total_Energy_ev	-5221.41089
PM7_Electronic_Energy_ev	-48885.2806
PM7_Dipole_Debye	12.51374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.15
PM7_LUMO_Energy_ev	-5.748
PM7_COSMO_Area_square_ang	476.48
PM7_COSMO_Volue_cubic_ang	549.62
PM7_Electron_Affinity_ev	5.748
PM7_Ionization_Energy_ev	12.15
PM7_Energy_Gap_ev	6.402
PM7_Global_Hardness_ev	3.201
PM7_Global_Softness_ev	0.31240237425804435
PM7_Chemical_Potential_ev	-8.949
PM7_Electronigativity_ev	8.949
PM7_Back_Donation_Energy_ev	-0.80025
PM7_Electrophilicity_ev	12.509309746954077
OPENEYE_Name	2-[[(14~{R})-4-hydroxy-14-(2-piperidin-1-ium-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,3,5,7,9,11,13(16)-heptaene-10-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc2c3c(c1C(=O)NCC[NH+](C)C)nc4ccc(cc4c3NN2CC[NH+]5CCCCC5)O
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CC[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/h6-9,16,28,32H,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/h6-9,16,28,32H,3-5,10-15H2,1-2H3,(H,26,33)/p+2
AuxInfo	1/1/N:20,21,15,16,17,4,1,2,3,24,18,19,25,23,22,5,13,8,6,9,11,7,10,12,14,30,26,27,31,29,28,33,32/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;s17;;;;s22;;s24;d9s10;s12;s11s22s27;s18s19s23;s14s24;s20s21s25;d14;s13;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;s27;s30;s33;s29;s31;/rC:5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;;.8691,1.5157,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;0,1.007,0;4.3472,-1.5018,0;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;6.2096,-5.0037,0;5.2086,-6.0027,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2116,-3.0027,0;5.2106,-4.0027,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;7.0317,5.1442,0;5.2127,-2.0027,0;5.2096,-5.0027,0;3.4806,-2.0009,0;-.8675,1.5044,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;-.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;6.2091,-5.5037,0;6.7096,-5.0042,0;6.2101,-4.5037,0;4.7086,-6.0022,0;5.7086,-6.0032,0;5.208,-6.5027,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;4.7116,-3.0022,0;5.7116,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;2.2535,2.878,0;5.6459,-1.7531,0;-1.2998,1.2531,0;6.6254,5.4356,0;4.7096,-5.0022,0;
Duplicates	CHEMBL112430_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p7_t0.sdf