CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191149_p7 (2533441)

Formula C₃₆H₄₀N₃O₄

MW 578.73

InChIKey MWSWGNOJFLALFM-LAIXJPSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.58

logP 6.60188

PSA 108.19

MR 169.923

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.92057

PM7_Total_Energy_ev -6693.23585

PM7_Electronic_Energy_ev -67540.50559

PM7_Dipole_Debye 16.22788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.966

PM7_LUMO_Energy_ev -3.358

PM7_COSMO_Area_square_ang 602.74

PM7_COSMO_Volue_cubic_ang 750.37

PM7_Electron_Affinity_ev 3.358

PM7_Ionization_Energy_ev 10.966

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -7.162

PM7_Electronigativity_ev 7.162

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 6.74214563617245

OPENEYE_Name [2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[7-(hydroxyamino)-7-oxo-heptyl]ammonium

SMILES C(#N)c1cccc(c1)COc2cc(ccc2C[NH2+]CCCCCCC(=O)NO)OCc3cccc(c3C)c4ccccc4

Canonical_SMILES ONC(=O)CCCCCC[NH2+]Cc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1

InChI 1/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)/p+1/fC36H40N3O4/h38-39H/q+1

InChI_3D 1S/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)/p+1

AuxInfo 1/1/N:27,33,34,2,3,4,32,35,5,6,7,11,8,9,12,10,31,13,14,36,15,16,1,28,29,30,23,17,20,18,22,21,24,19,25,26,37,39,38,40,41,42,43/E:(5,6)(13,14)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;d13;;;s1s7d15;d8s9;s10s18;d11s15;d12;s13;d19s21;s14d16;s16d22;;s23;s22;s20;s21;s26;s31;s32;s33;s34;s35;t1;s26;s28s36;d26;s38;s24s30;s25s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s41;s39;/rC:8.6573,8.8217,0;;-.8675,.4975,0;.8675,.4975,0;6.9378,6.8077,0;-.8721,5.2605,0;7.7987,7.3166,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;6.0636,7.3039,0;-.0089,5.7655,0;1.7048,8.7718,0;1.715,7.7719,0;6.9201,8.8128,0;3.4501,7.7847,0;7.7943,8.3166,0;0,2.0104,0;0,3.7604,0;6.0503,8.3089,0;.8631,5.2655,0;2.5716,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;3.4486,8.7898,0;2.4788,18.2803,0;1.7395,3.763,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;2.4891,17.2804,0;2.4994,16.2804,0;2.5097,15.2805,0;2.5201,14.2806,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;1.6077,18.7714,0;2.551,11.2807,0;3.3397,18.7892,0;1.5974,19.7713,0;2.5892,6.2757,0;4.311,9.2962,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.9422,6.3077,0;-1.3058,5.5092,0;8.2336,7.0698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;5.6332,7.0494,0;-.0111,6.2655,0;1.2696,9.018,0;1.2838,7.5187,0;6.9179,9.3128,0;3.8842,7.5366,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;2.0613,10.2756,0;3.0612,10.2859,0;5.4274,9.2374,0;4.9338,8.3677,0;1.9787,5.3391,0;1.4736,6.2021,0;2.9891,17.2855,0;1.9892,17.2752,0;2.9994,16.2856,0;1.9995,16.2753,0;3.0097,15.2856,0;2.0098,15.2753,0;3.02,14.2857,0;2.0201,14.2754,0;3.0303,13.2858,0;2.0304,13.2755,0;3.0406,12.2858,0;2.0407,12.2755,0;1.1773,18.5169,0;2.051,11.2756,0;1.1618,20.0169,0;3.0509,11.2859,0;

Duplicates CHEMBL5191149_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p7.sdf

Formula	C₃₆H₄₀N₃O₄
MW	578.73
InChIKey	MWSWGNOJFLALFM-LAIXJPSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.58
logP	6.60188
PSA	108.19
MR	169.923
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.92057
PM7_Total_Energy_ev	-6693.23585
PM7_Electronic_Energy_ev	-67540.50559
PM7_Dipole_Debye	16.22788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.966
PM7_LUMO_Energy_ev	-3.358
PM7_COSMO_Area_square_ang	602.74
PM7_COSMO_Volue_cubic_ang	750.37
PM7_Electron_Affinity_ev	3.358
PM7_Ionization_Energy_ev	10.966
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-7.162
PM7_Electronigativity_ev	7.162
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	6.74214563617245
OPENEYE_Name	[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[7-(hydroxyamino)-7-oxo-heptyl]ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(ccc2C[NH2+]CCCCCCC(=O)NO)OCc3cccc(c3C)c4ccccc4
Canonical_SMILES	ONC(=O)CCCCCC[NH2+]Cc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1
InChI	1/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)/p+1/fC36H40N3O4/h38-39H/q+1
InChI_3D	1S/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)/p+1
AuxInfo	1/1/N:27,33,34,2,3,4,32,35,5,6,7,11,8,9,12,10,31,13,14,36,15,16,1,28,29,30,23,17,20,18,22,21,24,19,25,26,37,39,38,40,41,42,43/E:(5,6)(13,14)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;d13;;;s1s7d15;d8s9;s10s18;d11s15;d12;s13;d19s21;s14d16;s16d22;;s23;s22;s20;s21;s26;s31;s32;s33;s34;s35;t1;s26;s28s36;d26;s38;s24s30;s25s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s41;s39;/rC:8.6573,8.8217,0;;-.8675,.4975,0;.8675,.4975,0;6.9378,6.8077,0;-.8721,5.2605,0;7.7987,7.3166,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;6.0636,7.3039,0;-.0089,5.7655,0;1.7048,8.7718,0;1.715,7.7719,0;6.9201,8.8128,0;3.4501,7.7847,0;7.7943,8.3166,0;0,2.0104,0;0,3.7604,0;6.0503,8.3089,0;.8631,5.2655,0;2.5716,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;3.4486,8.7898,0;2.4788,18.2803,0;1.7395,3.763,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;2.4891,17.2804,0;2.4994,16.2804,0;2.5097,15.2805,0;2.5201,14.2806,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;1.6077,18.7714,0;2.551,11.2807,0;3.3397,18.7892,0;1.5974,19.7713,0;2.5892,6.2757,0;4.311,9.2962,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.9422,6.3077,0;-1.3058,5.5092,0;8.2336,7.0698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;5.6332,7.0494,0;-.0111,6.2655,0;1.2696,9.018,0;1.2838,7.5187,0;6.9179,9.3128,0;3.8842,7.5366,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;2.0613,10.2756,0;3.0612,10.2859,0;5.4274,9.2374,0;4.9338,8.3677,0;1.9787,5.3391,0;1.4736,6.2021,0;2.9891,17.2855,0;1.9892,17.2752,0;2.9994,16.2856,0;1.9995,16.2753,0;3.0097,15.2856,0;2.0098,15.2753,0;3.02,14.2857,0;2.0201,14.2754,0;3.0303,13.2858,0;2.0304,13.2755,0;3.0406,12.2858,0;2.0407,12.2755,0;1.1773,18.5169,0;2.051,11.2756,0;1.1618,20.0169,0;3.0509,11.2859,0;
Duplicates	CHEMBL5191149_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p7.sdf