CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39733_p7_t0 (12813)

Formula C₂₇H₂₈N₅O₂

MW 454.55

InChIKey MLSAQOINCGAULQ-AMLPOZBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 3.4535

PSA 87.83

MR 134.797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.38334

PM7_Total_Energy_ev -5206.41491

PM7_Electronic_Energy_ev -45383.98734

PM7_Dipole_Debye 47.00502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -4.452

PM7_COSMO_Area_square_ang 488.1

PM7_COSMO_Volue_cubic_ang 552.04

PM7_Electron_Affinity_ev 4.452

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 5.589

PM7_Global_Hardness_ev 2.7945

PM7_Global_Softness_ev 0.3578457684737878

PM7_Chemical_Potential_ev -7.2465

PM7_Electronigativity_ev 7.2465

PM7_Back_Donation_Energy_ev -0.698625

PM7_Electrophilicity_ev 9.395555958132045

OPENEYE_Name 2-[4-[4-[(1~{Z})-1-hydroxyiminoindan-5-yl]-5-(4-pyridyl)-1~{H}-imidazol-2-yl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1cc2c(cc1c3c([nH]c(n3)c4ccc(cc4)OCC[NH+](C)C)c5ccncc5)CCC2=NO

Canonical_SMILES O/N=C1/CCc2c1ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)OCC[NH+](C)C

InChI 1/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/p+1/fC27H28N5O2/h29,32H/q+1

InChI_3D 1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/p+1/b31-24-

AuxInfo 1/1/N:24,25,2,3,1,22,5,6,4,23,7,8,10,11,26,27,9,14,12,16,13,17,15,21,19,18,20,28,31,29,30,32,33,34/E:(1,2)(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s8;s2d3;s1d9;s7d8;s4;s9d15;s5d6;s13;s14d18;s12;s15;s16;s21s22;;;;s26;s10d11;s18d20;w21;s19s20;s24s25s26;s30;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s33;s32;/rC:2.6788,-.0569,0;-.6753,-4.2622,0;-2.0807,-3.2448,0;3.6299,.254,0;-1.2648,-5.0765,0;-2.6702,-4.0591,0;-.8675,.4975,0;.8675,.4975,0;3.2208,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0863,-3.3505,0;2.4742,-1.0417,0;;4.3788,-.4087,0;4.174,-1.3948,0;-2.2652,-4.979,0;.8108,-1.5853,0;0,-1,0;-.4999,-2.5405,0;5.3799,-.2988,0;5.0485,-1.8941,0;5.7938,-1.2169,0;-.7138,-8.1193,0;-1.2184,-9.4404,0;-2.035,-7.6147,0;-2.4433,-6.7019,0;0,2.0104,0;.5017,-2.5378,0;5.8758,.5696,0;-.811,-1.5855,0;-1.6267,-8.5276,0;6.8758,.5743,0;-2.8516,-5.789,0;2.3062,.2764,0;-.1779,-4.3129,0;-2.2842,-2.7881,0;3.7314,.7436,0;-1.0593,-5.5323,0;-3.1674,-4.0062,0;-1.3001,.2469,0;1.3001,.2469,0;3.1191,-2.2051,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7565,-2.3,0;5.4216,-2.2269,0;6.0895,-1.6201,0;6.2257,-.9649,0;-.918,-7.6629,0;-.5097,-8.5757,0;-.2574,-7.9151,0;-.762,-9.2363,0;-1.6748,-9.6446,0;-1.0142,-9.8969,0;-1.5786,-7.4106,0;-2.4914,-7.8189,0;-2.8997,-6.906,0;-1.9869,-6.4977,0;-1.2864,-1.4304,0;7.1238,1.0084,0;-2.0831,-8.7317,0;

Duplicates ChEBI39733_p7_t0;ChEBI131881_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p7_t0.sdf

Formula	C₂₇H₂₈N₅O₂
MW	454.55
InChIKey	MLSAQOINCGAULQ-AMLPOZBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	3.4535
PSA	87.83
MR	134.797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.38334
PM7_Total_Energy_ev	-5206.41491
PM7_Electronic_Energy_ev	-45383.98734
PM7_Dipole_Debye	47.00502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-4.452
PM7_COSMO_Area_square_ang	488.1
PM7_COSMO_Volue_cubic_ang	552.04
PM7_Electron_Affinity_ev	4.452
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	5.589
PM7_Global_Hardness_ev	2.7945
PM7_Global_Softness_ev	0.3578457684737878
PM7_Chemical_Potential_ev	-7.2465
PM7_Electronigativity_ev	7.2465
PM7_Back_Donation_Energy_ev	-0.698625
PM7_Electrophilicity_ev	9.395555958132045
OPENEYE_Name	2-[4-[4-[(1~{Z})-1-hydroxyiminoindan-5-yl]-5-(4-pyridyl)-1~{H}-imidazol-2-yl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1cc2c(cc1c3c([nH]c(n3)c4ccc(cc4)OCC[NH+](C)C)c5ccncc5)CCC2=NO
Canonical_SMILES	O/N=C1/CCc2c1ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)OCC[NH+](C)C
InChI	1/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/p+1/fC27H28N5O2/h29,32H/q+1
InChI_3D	1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/p+1/b31-24-
AuxInfo	1/1/N:24,25,2,3,1,22,5,6,4,23,7,8,10,11,26,27,9,14,12,16,13,17,15,21,19,18,20,28,31,29,30,32,33,34/E:(1,2)(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s8;s2d3;s1d9;s7d8;s4;s9d15;s5d6;s13;s14d18;s12;s15;s16;s21s22;;;;s26;s10d11;s18d20;w21;s19s20;s24s25s26;s30;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s33;s32;/rC:2.6788,-.0569,0;-.6753,-4.2622,0;-2.0807,-3.2448,0;3.6299,.254,0;-1.2648,-5.0765,0;-2.6702,-4.0591,0;-.8675,.4975,0;.8675,.4975,0;3.2208,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0863,-3.3505,0;2.4742,-1.0417,0;;4.3788,-.4087,0;4.174,-1.3948,0;-2.2652,-4.979,0;.8108,-1.5853,0;0,-1,0;-.4999,-2.5405,0;5.3799,-.2988,0;5.0485,-1.8941,0;5.7938,-1.2169,0;-.7138,-8.1193,0;-1.2184,-9.4404,0;-2.035,-7.6147,0;-2.4433,-6.7019,0;0,2.0104,0;.5017,-2.5378,0;5.8758,.5696,0;-.811,-1.5855,0;-1.6267,-8.5276,0;6.8758,.5743,0;-2.8516,-5.789,0;2.3062,.2764,0;-.1779,-4.3129,0;-2.2842,-2.7881,0;3.7314,.7436,0;-1.0593,-5.5323,0;-3.1674,-4.0062,0;-1.3001,.2469,0;1.3001,.2469,0;3.1191,-2.2051,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7565,-2.3,0;5.4216,-2.2269,0;6.0895,-1.6201,0;6.2257,-.9649,0;-.918,-7.6629,0;-.5097,-8.5757,0;-.2574,-7.9151,0;-.762,-9.2363,0;-1.6748,-9.6446,0;-1.0142,-9.8969,0;-1.5786,-7.4106,0;-2.4914,-7.8189,0;-2.8997,-6.906,0;-1.9869,-6.4977,0;-1.2864,-1.4304,0;7.1238,1.0084,0;-2.0831,-8.7317,0;
Duplicates	ChEBI39733_p7_t0;ChEBI131881_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p7_t0.sdf