CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110400 (11243)

Formula C₃₀H₄₄F₂N₄O₇

MW 610.7

InChIKey AWUGNEDKKQRJIG-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.42

logP 4.4227

PSA 143.14

MR 159.592

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.40022

PM7_Total_Energy_ev -8024.20866

PM7_Electronic_Energy_ev -80425.16525

PM7_Dipole_Debye 2.99189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 603.23

PM7_COSMO_Volue_cubic_ang 744.65

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.5639495461087125

OPENEYE_Name butyl ~{N}-[(4~{S})-2,2-difluoro-4-[[(2~{S})-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-3-oxo-hexyl]carbamate

SMILES c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(CNC(=O)OCCCC)(F)F)C(C)C)C(C)C)OC

Canonical_SMILES CCCCOC(=O)NCC(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c1ccc(cc1)OC)(F)F

InChI 1/C30H44F2N4O7/c1-7-8-16-43-29(41)33-17-30(31,32)25(37)23(18(2)3)34-27(39)22-10-9-15-36(22)28(40)24(19(4)5)35-26(38)20-11-13-21(42-6)14-12-20/h11-14,18-19,22-24H,7-10,15-17H2,1-6H3,(H,33,41)(H,34,39)(H,35,38)/f/h33-35H

InChI_3D 1S/C30H44F2N4O7/c1-7-8-16-43-29(41)33-17-30(31,32)25(37)23(18(2)3)34-27(39)22-10-9-15-36(22)28(40)24(19(4)5)35-26(38)20-11-13-21(42-6)14-12-20/h11-14,18-19,22-24H,7-10,15-17H2,1-6H3,(H,33,41)(H,34,39)(H,35,38)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,22,23,12,13,1,2,3,4,14,25,24,28,29,5,6,15,26,27,9,7,8,10,11,30,42,43,34,33,32,31,37,35,36,38,39,40,41/E:(2,3)(4,5)(11,12)(13,14)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s12;s12;s8s13;;;;;;;s16;s22;;s23;s9;s10;s17s18s26;s19s20s27;s9s24;s10s14s15;s7s27;s8s26;s11s24;d7;d8;d9;d10;d11;s6s21;s11s25;s30;s30;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s33;s34;/rC:-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;1.1299,8.1327,0;-.3713,5.5233,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;5.0496,4.9478,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.5169,7.9441,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;7.6503,7.4451,0;6.7838,6.946,0;4.182,3.4487,0;5.9172,6.4469,0;3.3133,.9497,0;-.3687,3.7913,0;3.8124,.0831,0;-1.2355,4.2899,0;4.1809,2.4487,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;4.1831,4.4487,0;-1.3713,5.5218,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;5.9151,4.4469,0;1.6286,8.9995,0;5.0507,5.9478,0;3.1809,2.4498,0;5.1809,2.4477,0;-.8765,7.2524,0;1.3774,5.9557,0;-.1272,8.5571,0;2.1287,7.2593,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;8.2674,8.3774,0;8.7664,7.5109,0;8.9502,8.1937,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;3.8782,-1.033,0;4.7447,-.5339,0;4.561,-1.2167,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;.6946,9.6141,0;1.5599,10.1154,0;.8766,10.2974,0;7.8999,7.0118,0;7.4008,7.8783,0;6.5342,7.3793,0;7.0333,6.5127,0;3.682,3.4493,0;4.682,3.4482,0;6.1668,6.0136,0;5.6677,6.8802,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;.63,4.6588,0;3.0647,2.249,0;3.7503,4.6992,0;

Duplicates CHEMBL110400

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110400.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110400.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110400.sdf

Formula	C₃₀H₄₄F₂N₄O₇
MW	610.7
InChIKey	AWUGNEDKKQRJIG-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.42
logP	4.4227
PSA	143.14
MR	159.592
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.40022
PM7_Total_Energy_ev	-8024.20866
PM7_Electronic_Energy_ev	-80425.16525
PM7_Dipole_Debye	2.99189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	603.23
PM7_COSMO_Volue_cubic_ang	744.65
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.5639495461087125
OPENEYE_Name	butyl ~{N}-[(4~{S})-2,2-difluoro-4-[[(2~{S})-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-3-oxo-hexyl]carbamate
SMILES	c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(CNC(=O)OCCCC)(F)F)C(C)C)C(C)C)OC
Canonical_SMILES	CCCCOC(=O)NCC(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c1ccc(cc1)OC)(F)F
InChI	1/C30H44F2N4O7/c1-7-8-16-43-29(41)33-17-30(31,32)25(37)23(18(2)3)34-27(39)22-10-9-15-36(22)28(40)24(19(4)5)35-26(38)20-11-13-21(42-6)14-12-20/h11-14,18-19,22-24H,7-10,15-17H2,1-6H3,(H,33,41)(H,34,39)(H,35,38)/f/h33-35H
InChI_3D	1S/C30H44F2N4O7/c1-7-8-16-43-29(41)33-17-30(31,32)25(37)23(18(2)3)34-27(39)22-10-9-15-36(22)28(40)24(19(4)5)35-26(38)20-11-13-21(42-6)14-12-20/h11-14,18-19,22-24H,7-10,15-17H2,1-6H3,(H,33,41)(H,34,39)(H,35,38)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,22,23,12,13,1,2,3,4,14,25,24,28,29,5,6,15,26,27,9,7,8,10,11,30,42,43,34,33,32,31,37,35,36,38,39,40,41/E:(2,3)(4,5)(11,12)(13,14)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s12;s12;s8s13;;;;;;;s16;s22;;s23;s9;s10;s17s18s26;s19s20s27;s9s24;s10s14s15;s7s27;s8s26;s11s24;d7;d8;d9;d10;d11;s6s21;s11s25;s30;s30;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s33;s34;/rC:-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;1.1299,8.1327,0;-.3713,5.5233,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;5.0496,4.9478,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.5169,7.9441,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;7.6503,7.4451,0;6.7838,6.946,0;4.182,3.4487,0;5.9172,6.4469,0;3.3133,.9497,0;-.3687,3.7913,0;3.8124,.0831,0;-1.2355,4.2899,0;4.1809,2.4487,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;4.1831,4.4487,0;-1.3713,5.5218,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;5.9151,4.4469,0;1.6286,8.9995,0;5.0507,5.9478,0;3.1809,2.4498,0;5.1809,2.4477,0;-.8765,7.2524,0;1.3774,5.9557,0;-.1272,8.5571,0;2.1287,7.2593,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;8.2674,8.3774,0;8.7664,7.5109,0;8.9502,8.1937,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;3.8782,-1.033,0;4.7447,-.5339,0;4.561,-1.2167,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;.6946,9.6141,0;1.5599,10.1154,0;.8766,10.2974,0;7.8999,7.0118,0;7.4008,7.8783,0;6.5342,7.3793,0;7.0333,6.5127,0;3.682,3.4493,0;4.682,3.4482,0;6.1668,6.0136,0;5.6677,6.8802,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;.63,4.6588,0;3.0647,2.249,0;3.7503,4.6992,0;
Duplicates	CHEMBL110400
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110400.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110400.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110400.sdf