CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198485_p7 (2541409)

Formula C₃₂H₃₂N₃O₄

MW 522.62

InChIKey SQCCVGNLDJDQFM-FAJYXVNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 4

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 5.6

logP 5.04148

PSA 108.19

MR 150.695

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.10023

PM7_Total_Energy_ev -6093.21345

PM7_Electronic_Energy_ev -57058.91102

PM7_Dipole_Debye 9.3977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.033

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 545.37

PM7_COSMO_Volue_cubic_ang 648.89

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 11.033

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -7.418

PM7_Electronigativity_ev 7.418

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 7.610888520055325

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

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

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

InChI 1/C32H31N3O4/c1-23-28(11-6-12-30(23)26-9-3-2-4-10-26)22-38-29-14-13-27(20-34-16-15-32(36)35-37)31(18-29)39-21-25-8-5-7-24(17-25)19-33/h2-14,17-18,34,37H,15-16,20-22H2,1H3,(H,35,36)/p+1/fC32H32N3O4/h34-35H/q+1

InChI_3D 1S/C32H31N3O4/c1-23-28(11-6-12-30(23)26-9-3-2-4-10-26)22-38-29-14-13-27(20-34-16-15-32(36)35-37)31(18-29)39-21-25-8-5-7-24(17-25)19-33/h2-14,17-18,34,37H,15-16,20-22H2,1H3,(H,35,36)/p+1

AuxInfo 1/1/N:27,2,3,4,5,6,7,11,8,9,12,10,13,14,31,32,15,16,1,28,29,30,23,17,20,18,22,21,24,19,25,26,33,35,34,36,37,38,39/E:(3,4)(9,10)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;s26;s28s32;d26;s34;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;s34;s35;s37;s35;/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;2.5201,14.2806,0;1.7395,3.763,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;1.6489,14.7716,0;2.551,11.2807,0;3.3809,14.7894,0;1.6386,15.7715,0;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;3.0303,13.2858,0;2.0304,13.2755,0;3.0406,12.2858,0;2.0407,12.2755,0;1.2185,14.5172,0;2.051,11.2756,0;1.2031,16.0171,0;3.0509,11.2859,0;

Duplicates CHEMBL5198485_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198485_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198485_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198485_p7.sdf

Formula	C₃₂H₃₂N₃O₄
MW	522.62
InChIKey	SQCCVGNLDJDQFM-FAJYXVNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	4
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	5.6
logP	5.04148
PSA	108.19
MR	150.695
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.10023
PM7_Total_Energy_ev	-6093.21345
PM7_Electronic_Energy_ev	-57058.91102
PM7_Dipole_Debye	9.3977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.033
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	545.37
PM7_COSMO_Volue_cubic_ang	648.89
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	11.033
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-7.418
PM7_Electronigativity_ev	7.418
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	7.610888520055325
OPENEYE_Name	[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[3-(hydroxyamino)-3-oxo-propyl]ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(ccc2C[NH2+]CCC(=O)NO)OCc3cccc(c3C)c4ccccc4
Canonical_SMILES	ONC(=O)CC[NH2+]Cc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1
InChI	1/C32H31N3O4/c1-23-28(11-6-12-30(23)26-9-3-2-4-10-26)22-38-29-14-13-27(20-34-16-15-32(36)35-37)31(18-29)39-21-25-8-5-7-24(17-25)19-33/h2-14,17-18,34,37H,15-16,20-22H2,1H3,(H,35,36)/p+1/fC32H32N3O4/h34-35H/q+1
InChI_3D	1S/C32H31N3O4/c1-23-28(11-6-12-30(23)26-9-3-2-4-10-26)22-38-29-14-13-27(20-34-16-15-32(36)35-37)31(18-29)39-21-25-8-5-7-24(17-25)19-33/h2-14,17-18,34,37H,15-16,20-22H2,1H3,(H,35,36)/p+1
AuxInfo	1/1/N:27,2,3,4,5,6,7,11,8,9,12,10,13,14,31,32,15,16,1,28,29,30,23,17,20,18,22,21,24,19,25,26,33,35,34,36,37,38,39/E:(3,4)(9,10)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;s26;s28s32;d26;s34;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;s34;s35;s37;s35;/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;2.5201,14.2806,0;1.7395,3.763,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;1.6489,14.7716,0;2.551,11.2807,0;3.3809,14.7894,0;1.6386,15.7715,0;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;3.0303,13.2858,0;2.0304,13.2755,0;3.0406,12.2858,0;2.0407,12.2755,0;1.2185,14.5172,0;2.051,11.2756,0;1.2031,16.0171,0;3.0509,11.2859,0;
Duplicates	CHEMBL5198485_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198485_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198485_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198485_p7.sdf