CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112271_p7_t0 (13439)

Formula C₂₄H₃₂N₆O₂

MW 436.56

InChIKey OEZYBIXLAGZEJI-QYRALZAJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

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 2.05

logP 1.8895

PSA 91.82

MR 133.646

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 358.07055

PM7_Total_Energy_ev -5071.19116

PM7_Electronic_Energy_ev -46576.65854

PM7_Dipole_Debye 13.55872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.175

PM7_LUMO_Energy_ev -5.781

PM7_COSMO_Area_square_ang 462.02

PM7_COSMO_Volue_cubic_ang 530.9

PM7_Electron_Affinity_ev 5.781

PM7_Ionization_Energy_ev 12.175

PM7_Energy_Gap_ev 6.394

PM7_Global_Hardness_ev 3.197

PM7_Global_Softness_ev 0.3127932436659368

PM7_Chemical_Potential_ev -8.978

PM7_Electronigativity_ev 8.978

PM7_Back_Donation_Energy_ev -0.79925

PM7_Electrophilicity_ev 12.606269002189553

OPENEYE_Name 2-[[(14~{R})-4-hydroxy-14-(2-pyrrolidin-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+]5CCCC5)O

Canonical_SMILES C[NH+](CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CC[NH+]1CCCC1)O)C

InChI 1/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2/fC24H32N6O2/h25,28-29H/q+2

InChI_3D 1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2

AuxInfo 1/1/N:19,20,15,16,4,1,2,3,23,17,18,24,22,21,5,13,8,6,9,11,7,10,12,14,29,25,26,30,28,27,32,31/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;;;;s21;;s23;d9s10;s12;s11s21s26;s17s18s22;s14s23;s19s20s24;d14;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s32;s28;s30;/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;8.5943,4.7099,0;8.5514,5.7104,0;7.6565,4.3629,0;7.5872,5.9812,0;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;9.0889,4.7829,0;8.7182,4.2255,0;8.6352,6.2034,0;9.0504,5.6791,0;7.8789,3.9151,0;7.2349,4.094,0;7.1441,6.2129,0;7.7716,6.446,0;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;6.6458,5.4622,0;4.7096,-5.0022,0;

Duplicates CHEMBL112271_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p7_t0.sdf

Formula	C₂₄H₃₂N₆O₂
MW	436.56
InChIKey	OEZYBIXLAGZEJI-QYRALZAJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
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	2.05
logP	1.8895
PSA	91.82
MR	133.646
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	358.07055
PM7_Total_Energy_ev	-5071.19116
PM7_Electronic_Energy_ev	-46576.65854
PM7_Dipole_Debye	13.55872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.175
PM7_LUMO_Energy_ev	-5.781
PM7_COSMO_Area_square_ang	462.02
PM7_COSMO_Volue_cubic_ang	530.9
PM7_Electron_Affinity_ev	5.781
PM7_Ionization_Energy_ev	12.175
PM7_Energy_Gap_ev	6.394
PM7_Global_Hardness_ev	3.197
PM7_Global_Softness_ev	0.3127932436659368
PM7_Chemical_Potential_ev	-8.978
PM7_Electronigativity_ev	8.978
PM7_Back_Donation_Energy_ev	-0.79925
PM7_Electrophilicity_ev	12.606269002189553
OPENEYE_Name	2-[[(14~{R})-4-hydroxy-14-(2-pyrrolidin-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+]5CCCC5)O
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CC[NH+]1CCCC1)O)C
InChI	1/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2/fC24H32N6O2/h25,28-29H/q+2
InChI_3D	1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,27,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2
AuxInfo	1/1/N:19,20,15,16,4,1,2,3,23,17,18,24,22,21,5,13,8,6,9,11,7,10,12,14,29,25,26,30,28,27,32,31/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;;;;s21;;s23;d9s10;s12;s11s21s26;s17s18s22;s14s23;s19s20s24;d14;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s32;s28;s30;/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;8.5943,4.7099,0;8.5514,5.7104,0;7.6565,4.3629,0;7.5872,5.9812,0;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;9.0889,4.7829,0;8.7182,4.2255,0;8.6352,6.2034,0;9.0504,5.6791,0;7.8789,3.9151,0;7.2349,4.094,0;7.1441,6.2129,0;7.7716,6.446,0;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;6.6458,5.4622,0;4.7096,-5.0022,0;
Duplicates	CHEMBL112271_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p7_t0.sdf