CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109438_s0 (10139)

Formula C₃₆H₄₄N₃O₇P

MW 661.73

InChIKey HXMCVMJQARWQIU-JSKONIEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 6.1622

PSA 151.92

MR 186.852

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.80061

PM7_Total_Energy_ev -7819.13035

PM7_Electronic_Energy_ev -84906.59841

PM7_Dipole_Debye 5.05252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 641.25

PM7_COSMO_Volue_cubic_ang 821.14

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.5812485121060464

OPENEYE_Name 4-(1,3-dioxoisoindolin-2-yl)butyl-[(2~{S})-4-(4-methoxyphenyl)-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]butyl]phosphinic acid

SMILES c1ccc(cc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccc(cc2)OC)CP(=O)(CCCCN3C(=O)c4ccccc4C3=O)O

Canonical_SMILES COc1ccc(cc1)CC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)C[P@@](=O)(CCCCN1C(=O)c2c(C1=O)cccc2)O

InChI 1/C36H44N3O7P/c1-25(2)23-32(34(41)37-28-11-5-4-6-12-28)38-33(40)27(18-15-26-16-19-29(46-3)20-17-26)24-47(44,45)22-10-9-21-39-35(42)30-13-7-8-14-31(30)36(39)43/h4-8,11-14,16-17,19-20,25,27,32H,9-10,15,18,21-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/f/h37-38,44H

InChI_3D 1S/C36H44N3O7P/c1-25(2)23-32(34(41)37-28-11-5-4-6-12-28)38-33(40)27(18-15-26-16-19-29(46-3)20-17-26)24-47(44,45)22-10-9-21-39-35(42)30-13-7-8-14-31(30)36(39)43/h4-8,11-14,16-17,19-20,25,27,32H,9-10,15,18,21-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,32+/m1/s1

AuxInfo 1/1/N:23,24,25,1,4,5,2,3,28,29,10,11,6,7,26,8,9,27,12,13,31,32,30,33,36,16,34,17,18,14,15,35,21,22,19,20,38,39,37,42,43,40,41,44,45,46,47/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(30,31)(35,36)(42,43)(44,45)/F:23,24,25,1,4,5,2,3,28,29,10,11,6,7,26,8,9,27,12,13,31,32,30,33,36,16,34,17,18,14,15,35,21,22,19,20,38,39,37,42,43,40,41,45,44,46,47/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(30,31)(35,36)(42,43)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;d6;d7s14;s8d9;d10s11;s12d13;s14;s15;;;;;;s16;s26;;s28;;s28;s29;;s21s27s33;s22s30;s23s24s30;s19s20s31;s17s22;s21s35;d19;d20;d21;d22;;;s18s25;s32s33d44s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s38;s39;s45;/rC:13.93,2.863,0;;0,-1.0058,0;13.4325,1.9955,0;13.4324,3.7305,0;.868,.5079,0;.868,-1.5037,0;14.5334,-1.3704,0;14.5332,.3646,0;12.4273,1.9955,0;12.4272,3.7305,0;15.5386,-1.3704,0;15.5384,.3646,0;1.736,0,0;1.736,-1.0071,0;14.0358,-.503,0;11.9196,2.8629,0;16.0462,-.5029,0;2.6938,.311,0;2.6938,-1.3184,0;10.2857,.4968,0;10.4196,1.9968,0;7.4196,2.9966,0;6.4196,1.9966,0;17.5462,-1.3688,0;12.2858,-.5031,0;11.2858,-.5031,0;5.2858,-.5035,0;6.2858,-.5034,0;8.4196,1.9967,0;4.2858,-.5035,0;7.2858,-.5034,0;9.2858,-.5033,0;10.2858,-.5032,0;9.4196,1.9968,0;7.4196,1.9966,0;3.2858,-.5036,0;10.9196,2.8629,0;9.4197,.9968,0;3.0029,1.262,0;3.0028,-2.2695,0;11.1517,.9969,0;10.9197,1.1308,0;8.2857,.4967,0;8.2859,-1.5033,0;17.0462,-.5028,0;8.2858,-.5033,0;14.43,2.8631,0;-.4337,.2487,0;-.4327,-1.2564,0;13.6832,1.5629,0;13.683,4.1632,0;.868,1.0079,0;.8677,-2.0037,0;14.2827,-1.8031,0;14.2826,.7972,0;12.1786,1.5617,0;12.1785,4.1642,0;15.7873,-1.8041,0;15.7871,.7984,0;7.9196,2.9967,0;6.9196,2.9966,0;7.4195,3.4966,0;6.4197,1.4966,0;6.4196,2.4966,0;5.9196,1.9966,0;17.1133,-1.6188,0;17.9792,-1.1188,0;17.7963,-1.8018,0;12.2858,-.0031,0;12.2858,-1.0031,0;11.2858,-1.0031,0;11.2858,-.0031,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;8.4196,2.4967,0;8.4197,1.4967,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;9.2858,-1.0033,0;9.2858,-.0033,0;10.2858,-1.0032,0;9.4196,2.4968,0;7.4197,1.4966,0;10.6696,3.2959,0;8.9867,.7467,0;8.7189,-1.7533,0;

Duplicates CHEMBL109438_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109438_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109438_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109438_s0.sdf

Formula	C₃₆H₄₄N₃O₇P
MW	661.73
InChIKey	HXMCVMJQARWQIU-JSKONIEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	6.1622
PSA	151.92
MR	186.852
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.80061
PM7_Total_Energy_ev	-7819.13035
PM7_Electronic_Energy_ev	-84906.59841
PM7_Dipole_Debye	5.05252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	641.25
PM7_COSMO_Volue_cubic_ang	821.14
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.5812485121060464
OPENEYE_Name	4-(1,3-dioxoisoindolin-2-yl)butyl-[(2~{S})-4-(4-methoxyphenyl)-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]butyl]phosphinic acid
SMILES	c1ccc(cc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccc(cc2)OC)CP(=O)(CCCCN3C(=O)c4ccccc4C3=O)O
Canonical_SMILES	COc1ccc(cc1)CC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)C[P@@](=O)(CCCCN1C(=O)c2c(C1=O)cccc2)O
InChI	1/C36H44N3O7P/c1-25(2)23-32(34(41)37-28-11-5-4-6-12-28)38-33(40)27(18-15-26-16-19-29(46-3)20-17-26)24-47(44,45)22-10-9-21-39-35(42)30-13-7-8-14-31(30)36(39)43/h4-8,11-14,16-17,19-20,25,27,32H,9-10,15,18,21-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/f/h37-38,44H
InChI_3D	1S/C36H44N3O7P/c1-25(2)23-32(34(41)37-28-11-5-4-6-12-28)38-33(40)27(18-15-26-16-19-29(46-3)20-17-26)24-47(44,45)22-10-9-21-39-35(42)30-13-7-8-14-31(30)36(39)43/h4-8,11-14,16-17,19-20,25,27,32H,9-10,15,18,21-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,32+/m1/s1
AuxInfo	1/1/N:23,24,25,1,4,5,2,3,28,29,10,11,6,7,26,8,9,27,12,13,31,32,30,33,36,16,34,17,18,14,15,35,21,22,19,20,38,39,37,42,43,40,41,44,45,46,47/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(30,31)(35,36)(42,43)(44,45)/F:23,24,25,1,4,5,2,3,28,29,10,11,6,7,26,8,9,27,12,13,31,32,30,33,36,16,34,17,18,14,15,35,21,22,19,20,38,39,37,42,43,40,41,45,44,46,47/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(30,31)(35,36)(42,43)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;d6;d7s14;s8d9;d10s11;s12d13;s14;s15;;;;;;s16;s26;;s28;;s28;s29;;s21s27s33;s22s30;s23s24s30;s19s20s31;s17s22;s21s35;d19;d20;d21;d22;;;s18s25;s32s33d44s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s38;s39;s45;/rC:13.93,2.863,0;;0,-1.0058,0;13.4325,1.9955,0;13.4324,3.7305,0;.868,.5079,0;.868,-1.5037,0;14.5334,-1.3704,0;14.5332,.3646,0;12.4273,1.9955,0;12.4272,3.7305,0;15.5386,-1.3704,0;15.5384,.3646,0;1.736,0,0;1.736,-1.0071,0;14.0358,-.503,0;11.9196,2.8629,0;16.0462,-.5029,0;2.6938,.311,0;2.6938,-1.3184,0;10.2857,.4968,0;10.4196,1.9968,0;7.4196,2.9966,0;6.4196,1.9966,0;17.5462,-1.3688,0;12.2858,-.5031,0;11.2858,-.5031,0;5.2858,-.5035,0;6.2858,-.5034,0;8.4196,1.9967,0;4.2858,-.5035,0;7.2858,-.5034,0;9.2858,-.5033,0;10.2858,-.5032,0;9.4196,1.9968,0;7.4196,1.9966,0;3.2858,-.5036,0;10.9196,2.8629,0;9.4197,.9968,0;3.0029,1.262,0;3.0028,-2.2695,0;11.1517,.9969,0;10.9197,1.1308,0;8.2857,.4967,0;8.2859,-1.5033,0;17.0462,-.5028,0;8.2858,-.5033,0;14.43,2.8631,0;-.4337,.2487,0;-.4327,-1.2564,0;13.6832,1.5629,0;13.683,4.1632,0;.868,1.0079,0;.8677,-2.0037,0;14.2827,-1.8031,0;14.2826,.7972,0;12.1786,1.5617,0;12.1785,4.1642,0;15.7873,-1.8041,0;15.7871,.7984,0;7.9196,2.9967,0;6.9196,2.9966,0;7.4195,3.4966,0;6.4197,1.4966,0;6.4196,2.4966,0;5.9196,1.9966,0;17.1133,-1.6188,0;17.9792,-1.1188,0;17.7963,-1.8018,0;12.2858,-.0031,0;12.2858,-1.0031,0;11.2858,-1.0031,0;11.2858,-.0031,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;8.4196,2.4967,0;8.4197,1.4967,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;9.2858,-1.0033,0;9.2858,-.0033,0;10.2858,-1.0032,0;9.4196,2.4968,0;7.4197,1.4966,0;10.6696,3.2959,0;8.9867,.7467,0;8.7189,-1.7533,0;
Duplicates	CHEMBL109438_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109438_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109438_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109438_s0.sdf