CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111601_s0 (12648)

Formula C₃₆H₄₄N₃O₇P

MW 661.73

InChIKey PPRNBKQKXZPFHI-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 -276.93996

PM7_Total_Energy_ev -7819.08492

PM7_Electronic_Energy_ev -85300.9149

PM7_Dipole_Debye 6.69796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 636.87

PM7_COSMO_Volue_cubic_ang 822.86

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 3.5905815796665754

OPENEYE_Name 4-(1,3-dioxoisoindolin-2-yl)butyl-[(2~{S})-4-(2-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(CCc2ccccc2OC)CP(=O)(CCCCN3C(=O)c4ccccc4C3=O)O

Canonical_SMILES COc1ccccc1CC[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)23-31(34(41)37-28-14-5-4-6-15-28)38-33(40)27(20-19-26-13-7-10-18-32(26)46-3)24-47(44,45)22-12-11-21-39-35(42)29-16-8-9-17-30(29)36(39)43/h4-10,13-18,25,27,31H,11-12,19-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/f/h37-38,44H

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

AuxInfo 1/1/N:23,24,25,1,5,6,4,2,3,7,28,29,10,11,12,8,9,13,26,27,31,32,30,33,36,16,34,17,14,15,35,18,21,22,19,20,38,39,37,42,43,40,41,44,45,46,47/E:(1,2)(5,6)(8,9)(14,15)(16,17)(29,30)(35,36)(42,43)(44,45)/F:23,24,25,1,5,6,4,2,3,7,28,29,10,11,12,8,9,13,26,27,31,32,30,33,36,16,34,17,14,15,35,18,21,22,19,20,38,39,37,42,43,40,41,45,44,46,47/E:(1,2)(5,6)(8,9)(14,15)(16,17)(29,30)(35,36)(42,43)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;s5;d6;s7;d8;d9s14;d10;d11s12;d13s16;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;15.5358,.3692,0;13.4325,1.9955,0;13.4324,3.7305,0;16.0409,-.4939,0;.868,.5079,0;.868,-1.5037,0;14.5358,.3691,0;12.4273,1.9955,0;12.4272,3.7305,0;15.541,-1.3659,0;1.736,0,0;1.736,-1.0071,0;14.0358,-.503,0;11.9196,2.8629,0;14.5359,-1.3749,0;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;13.0385,-2.2454,0;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,-.5032,0;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;14.0385,-2.2424,0;8.2858,-.5033,0;14.43,2.8631,0;-.4337,.2487,0;-.4327,-1.2564,0;15.7845,.8029,0;13.6832,1.5629,0;13.683,4.1632,0;16.5409,-.4917,0;.868,1.0079,0;.8677,-2.0037,0;14.2851,.8017,0;12.1786,1.5617,0;12.1785,4.1642,0;15.7935,-1.7975,0;7.9196,2.9967,0;6.9196,2.9966,0;7.4195,3.4966,0;6.4196,2.4966,0;6.4197,1.4966,0;5.9196,1.9966,0;13.037,-1.7454,0;13.04,-2.7454,0;12.5385,-2.2469,0;12.2858,-1.0031,0;12.2858,-.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,-1.0035,0;4.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;9.2858,-.0032,0;9.2858,-1.0032,0;10.2858,-1.0032,0;9.4196,2.4968,0;7.4197,1.4966,0;10.6696,3.2959,0;8.9867,.7467,0;7.8529,-1.7533,0;

Duplicates CHEMBL111601_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111601_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111601_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111601_s0.sdf

Formula	C₃₆H₄₄N₃O₇P
MW	661.73
InChIKey	PPRNBKQKXZPFHI-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	-276.93996
PM7_Total_Energy_ev	-7819.08492
PM7_Electronic_Energy_ev	-85300.9149
PM7_Dipole_Debye	6.69796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	636.87
PM7_COSMO_Volue_cubic_ang	822.86
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	3.5905815796665754
OPENEYE_Name	4-(1,3-dioxoisoindolin-2-yl)butyl-[(2~{S})-4-(2-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(CCc2ccccc2OC)CP(=O)(CCCCN3C(=O)c4ccccc4C3=O)O
Canonical_SMILES	COc1ccccc1CC[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)23-31(34(41)37-28-14-5-4-6-15-28)38-33(40)27(20-19-26-13-7-10-18-32(26)46-3)24-47(44,45)22-12-11-21-39-35(42)29-16-8-9-17-30(29)36(39)43/h4-10,13-18,25,27,31H,11-12,19-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/f/h37-38,44H
InChI_3D	1S/C36H44N3O7P/c1-25(2)23-31(34(41)37-28-14-5-4-6-15-28)38-33(40)27(20-19-26-13-7-10-18-32(26)46-3)24-47(44,45)22-12-11-21-39-35(42)29-16-8-9-17-30(29)36(39)43/h4-10,13-18,25,27,31H,11-12,19-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,31+/m1/s1
AuxInfo	1/1/N:23,24,25,1,5,6,4,2,3,7,28,29,10,11,12,8,9,13,26,27,31,32,30,33,36,16,34,17,14,15,35,18,21,22,19,20,38,39,37,42,43,40,41,44,45,46,47/E:(1,2)(5,6)(8,9)(14,15)(16,17)(29,30)(35,36)(42,43)(44,45)/F:23,24,25,1,5,6,4,2,3,7,28,29,10,11,12,8,9,13,26,27,31,32,30,33,36,16,34,17,14,15,35,18,21,22,19,20,38,39,37,42,43,40,41,45,44,46,47/E:(1,2)(5,6)(8,9)(14,15)(16,17)(29,30)(35,36)(42,43)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;s5;d6;s7;d8;d9s14;d10;d11s12;d13s16;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;15.5358,.3692,0;13.4325,1.9955,0;13.4324,3.7305,0;16.0409,-.4939,0;.868,.5079,0;.868,-1.5037,0;14.5358,.3691,0;12.4273,1.9955,0;12.4272,3.7305,0;15.541,-1.3659,0;1.736,0,0;1.736,-1.0071,0;14.0358,-.503,0;11.9196,2.8629,0;14.5359,-1.3749,0;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;13.0385,-2.2454,0;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,-.5032,0;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;14.0385,-2.2424,0;8.2858,-.5033,0;14.43,2.8631,0;-.4337,.2487,0;-.4327,-1.2564,0;15.7845,.8029,0;13.6832,1.5629,0;13.683,4.1632,0;16.5409,-.4917,0;.868,1.0079,0;.8677,-2.0037,0;14.2851,.8017,0;12.1786,1.5617,0;12.1785,4.1642,0;15.7935,-1.7975,0;7.9196,2.9967,0;6.9196,2.9966,0;7.4195,3.4966,0;6.4196,2.4966,0;6.4197,1.4966,0;5.9196,1.9966,0;13.037,-1.7454,0;13.04,-2.7454,0;12.5385,-2.2469,0;12.2858,-1.0031,0;12.2858,-.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,-1.0035,0;4.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;9.2858,-.0032,0;9.2858,-1.0032,0;10.2858,-1.0032,0;9.4196,2.4968,0;7.4197,1.4966,0;10.6696,3.2959,0;8.9867,.7467,0;7.8529,-1.7533,0;
Duplicates	CHEMBL111601_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111601_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111601_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111601_s0.sdf