CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111907_p7 (13008)

Formula C₂₄H₃₄N₆O₂

MW 438.57

InChIKey OEBGZSGWQMSCBK-ORQFOIPUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 0.4792

PSA 80.82

MR 131.802

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 321.25188

PM7_Total_Energy_ev -5099.26272

PM7_Electronic_Energy_ev -48296.13856

PM7_Dipole_Debye 15.66879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.22

PM7_LUMO_Energy_ev -5.403

PM7_COSMO_Area_square_ang 459.9

PM7_COSMO_Volue_cubic_ang 549.13

PM7_Electron_Affinity_ev 5.403

PM7_Ionization_Energy_ev 12.22

PM7_Energy_Gap_ev 6.817

PM7_Global_Hardness_ev 3.4085

PM7_Global_Softness_ev 0.29338418659234267

PM7_Chemical_Potential_ev -8.8115

PM7_Electronigativity_ev 8.8115

PM7_Back_Donation_Energy_ev -0.852125

PM7_Electrophilicity_ev 11.389545584567992

OPENEYE_Name 3-[10-[2-(dimethylammonio)ethylcarbamoyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]propyl-dimethyl-ammonium

SMILES c1cc2c3c(c1C(=O)NCC[NH+](C)C)Nc4ccc(cc4-c3nn2CCC[NH+](C)C)OC

Canonical_SMILES COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)C(=O)NCC[NH+](C)C)CCC[NH+](C)C

InChI 1/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)/p+2/fC24H34N6O2/h25,28-29H/q+2

InChI_3D 1S/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)/p+2

AuxInfo 1/1/N:15,16,17,18,19,20,4,1,3,2,23,22,21,24,5,12,8,7,10,9,6,11,13,14,28,27,25,29,30,26,31,32/E:(1,2)(3,4)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;;;;;;s20;s20;;s23;d13;s9s21s25;s10s11;s14s23;s15s16s22;s17s18s24;d14;s12s19;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/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;6.5079,6.032,0;7.9221,6.0215,0;2.4768,-5.7499,0;3.4757,-6.7509,0;-1.5211,2.8775,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;3.4788,-3.7509,0;3.4778,-4.7509,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;3.4799,-2.7509,0;7.2097,5.3197,0;3.4768,-5.7509,0;5.2119,-2.7527,0;-1.5181,1.8775,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;6.1517,5.681,0;6.864,6.3829,0;6.157,6.3881,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;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;-1.0211,2.879,0;-2.0211,2.876,0;-1.5226,3.3775,0;6.1361,3.5598,0;5.4342,4.2721,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1465,4.9739,0;6.8484,4.2616,0;3.9788,-3.7514,0;2.9788,-3.7504,0;3.9778,-4.7514,0;2.9778,-4.7504,0;2.6068,-.9996,0;3.0471,-2.5005,0;7.5607,4.9635,0;3.9768,-5.7514,0;

Duplicates CHEMBL111907_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p7.sdf

Formula	C₂₄H₃₄N₆O₂
MW	438.57
InChIKey	OEBGZSGWQMSCBK-ORQFOIPUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	0.4792
PSA	80.82
MR	131.802
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	321.25188
PM7_Total_Energy_ev	-5099.26272
PM7_Electronic_Energy_ev	-48296.13856
PM7_Dipole_Debye	15.66879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.22
PM7_LUMO_Energy_ev	-5.403
PM7_COSMO_Area_square_ang	459.9
PM7_COSMO_Volue_cubic_ang	549.13
PM7_Electron_Affinity_ev	5.403
PM7_Ionization_Energy_ev	12.22
PM7_Energy_Gap_ev	6.817
PM7_Global_Hardness_ev	3.4085
PM7_Global_Softness_ev	0.29338418659234267
PM7_Chemical_Potential_ev	-8.8115
PM7_Electronigativity_ev	8.8115
PM7_Back_Donation_Energy_ev	-0.852125
PM7_Electrophilicity_ev	11.389545584567992
OPENEYE_Name	3-[10-[2-(dimethylammonio)ethylcarbamoyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]propyl-dimethyl-ammonium
SMILES	c1cc2c3c(c1C(=O)NCC[NH+](C)C)Nc4ccc(cc4-c3nn2CCC[NH+](C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)C(=O)NCC[NH+](C)C)CCC[NH+](C)C
InChI	1/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)/p+2/fC24H34N6O2/h25,28-29H/q+2
InChI_3D	1S/C24H32N6O2/c1-28(2)12-6-13-30-20-10-8-17(24(31)25-11-14-29(3)4)22-21(20)23(27-30)18-15-16(32-5)7-9-19(18)26-22/h7-10,15,26H,6,11-14H2,1-5H3,(H,25,31)/p+2
AuxInfo	1/1/N:15,16,17,18,19,20,4,1,3,2,23,22,21,24,5,12,8,7,10,9,6,11,13,14,28,27,25,29,30,26,31,32/E:(1,2)(3,4)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;;;;;;s20;s20;;s23;d13;s9s21s25;s10s11;s14s23;s15s16s22;s17s18s24;d14;s12s19;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/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;6.5079,6.032,0;7.9221,6.0215,0;2.4768,-5.7499,0;3.4757,-6.7509,0;-1.5211,2.8775,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;3.4788,-3.7509,0;3.4778,-4.7509,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;3.4799,-2.7509,0;7.2097,5.3197,0;3.4768,-5.7509,0;5.2119,-2.7527,0;-1.5181,1.8775,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;6.1517,5.681,0;6.864,6.3829,0;6.157,6.3881,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;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;-1.0211,2.879,0;-2.0211,2.876,0;-1.5226,3.3775,0;6.1361,3.5598,0;5.4342,4.2721,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1465,4.9739,0;6.8484,4.2616,0;3.9788,-3.7514,0;2.9788,-3.7504,0;3.9778,-4.7514,0;2.9778,-4.7504,0;2.6068,-.9996,0;3.0471,-2.5005,0;7.5607,4.9635,0;3.9768,-5.7514,0;
Duplicates	CHEMBL111907_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111907_p7.sdf