CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192365 (2534736)

Formula C₃₃H₄₂FN₇O₉

MW 699.74

InChIKey XPCCZVLFMZWVJM-RAJZNQOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 16

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -0.04

logP 1.9093

PSA 192.71

MR 184.896

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.17436

PM7_Total_Energy_ev -9046.55456

PM7_Electronic_Energy_ev -92797.12936

PM7_Dipole_Debye 1.3126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 691.53

PM7_COSMO_Volue_cubic_ang 819.7

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 3.142144

OPENEYE_Name (4~{S})-4-[[5-[2-[(2~{S})-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-pentanoic acid

SMILES c1cc(cc(c1)F)n2c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)CCC(=O)O)OCC(=O)N4CCCC4C(=O)NC5CCC5

Canonical_SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nn(c(c1)OCC(=O)N1CCC[C@H]1C(=O)NC1CCC1)c1cccc(c1)F)CCC(=O)O

InChI 1/C33H42FN7O9/c1-2-49-33(48)39-16-14-38(15-17-39)32(47)24(11-12-29(43)44)36-30(45)25-19-28(41(37-25)23-9-3-6-21(34)18-23)50-20-27(42)40-13-5-10-26(40)31(46)35-22-7-4-8-22/h3,6,9,18-19,22,24,26H,2,4-5,7-8,10-17,20H2,1H3,(H,35,46)(H,36,45)(H,43,44)/f/h35-36,43H

InChI_3D 1S/C33H42FN7O9/c1-2-49-33(48)39-16-14-38(15-17-39)32(47)24(11-12-29(43)44)36-30(45)25-19-28(41(37-25)23-9-3-6-21(34)18-23)50-20-27(42)40-13-5-10-26(40)31(46)35-22-7-4-8-22/h3,6,9,18-19,22,24,26H,2,4-5,7-8,10-17,20H2,1H3,(H,35,46)(H,36,45)(H,43,44)/t24-,26-/m0/s1

AuxInfo 1/1/N:28,32,1,16,17,3,19,20,2,18,31,30,21,22,23,24,25,4,5,29,7,27,6,33,8,26,12,9,14,10,11,13,15,50,40,39,34,36,38,37,35,43,45,47,41,42,44,46,49,48/E:(7,8)(14,15)(16,17)(43,44)/F:28,32,1,16,17,3,19,20,2,18,31,30,21,22,23,24,25,4,5,29,7,27,6,33,8,26,12,9,14,10,11,13,15,50,40,39,34,36,38,37,35,43,47,45,41,42,44,46,49,48/E:(7,8)(14,15)(16,17)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s8;;;;;;;;s17;s16;s16;s17;;;s22;s23;s11s18;s19s20;;s12;s14;s30;s28;s13s31;d8;s6s9s34;s13s22s23;s12s21s26;s15s24s25;s10s33;s11s27;d10;d11;d12;d13;d14;d15;s14;s9s29;s15s32;s7;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s40;s47;/rC:-5.4964,-5.6289,0;-5.084,-4.7179,0;-4.9082,-6.4441,0;-3.5013,-5.4289,0;-3.5089,-2.0881,0;-4.0894,-4.6137,0;-3.9077,-6.3482,0;-2.5967,-2.4976,0;-4.1794,-2.8321,0;-1.7307,-1.9976,0;-6.1756,1.0702,0;-5.9843,-.8976,0;.8674,-1.4976,0;1.5014,-4.5957,0;.8674,2.5126,0;-9.902,1.4687,0;-3.6385,1.466,0;-4.4468,2.0573,0;-8.9868,1.8716,0;-9.4991,.5534,0;-3.953,.5169,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.2604,1.4731,0;-8.5839,.9563,0;.0014,5.0126,0;-5.579,-1.8118,0;1.0014,-3.7297,0;.5014,-2.8636,0;.0014,4.0126,0;.0014,-1.9976,0;-2.6983,-3.4928,0;-3.6811,-3.7009,0;.8674,-.4976,0;-4.9533,.5166,0;.8674,1.5126,0;-.8647,-2.4976,0;-6.9822,1.6614,0;-1.7307,-.9976,0;-6.2844,.0761,0;-6.9786,-.7914,0;1.7334,-1.9976,0;1.0014,-5.4617,0;1.7334,3.0126,0;2.5014,-4.5957,0;-5.1737,-2.726,0;.0014,3.0126,0;-3.3225,-7.1591,0;-5.9939,-5.6788,0;-5.3766,-4.3124,0;-5.1144,-6.8996,0;-3.004,-5.3767,0;-3.6121,-1.5989,0;-10.3596,1.2672,0;-10.1034,1.9263,0;-3.3867,1.8981,0;-3.1827,1.2604,0;-4.7796,2.4304,0;-4.1108,2.4275,0;-9.1882,2.3292,0;-8.5291,2.073,0;-9.2977,.0958,0;-9.9567,.352,0;-3.4643,.4111,0;-4.0061,.0197,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-5.5083,1.9073,0;-8.3824,.4987,0;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;-6.0361,-2.0144,0;-5.1219,-1.6091,0;.5684,-3.9797,0;1.4344,-3.4797,0;.0684,-3.1136,0;.9344,-2.6136,0;.5014,4.0126,0;-.4986,4.0126,0;-.2486,-1.5646,0;-.8647,-2.9976,0;-6.9278,2.1584,0;2.7514,-5.0287,0;

Duplicates CHEMBL5192365

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192365.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192365.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192365.sdf

Formula	C₃₃H₄₂FN₇O₉
MW	699.74
InChIKey	XPCCZVLFMZWVJM-RAJZNQOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	16
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-0.04
logP	1.9093
PSA	192.71
MR	184.896
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.17436
PM7_Total_Energy_ev	-9046.55456
PM7_Electronic_Energy_ev	-92797.12936
PM7_Dipole_Debye	1.3126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	691.53
PM7_COSMO_Volue_cubic_ang	819.7
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	3.142144
OPENEYE_Name	(4~{S})-4-[[5-[2-[(2~{S})-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-pentanoic acid
SMILES	c1cc(cc(c1)F)n2c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)CCC(=O)O)OCC(=O)N4CCCC4C(=O)NC5CCC5
Canonical_SMILES	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nn(c(c1)OCC(=O)N1CCC[C@H]1C(=O)NC1CCC1)c1cccc(c1)F)CCC(=O)O
InChI	1/C33H42FN7O9/c1-2-49-33(48)39-16-14-38(15-17-39)32(47)24(11-12-29(43)44)36-30(45)25-19-28(41(37-25)23-9-3-6-21(34)18-23)50-20-27(42)40-13-5-10-26(40)31(46)35-22-7-4-8-22/h3,6,9,18-19,22,24,26H,2,4-5,7-8,10-17,20H2,1H3,(H,35,46)(H,36,45)(H,43,44)/f/h35-36,43H
InChI_3D	1S/C33H42FN7O9/c1-2-49-33(48)39-16-14-38(15-17-39)32(47)24(11-12-29(43)44)36-30(45)25-19-28(41(37-25)23-9-3-6-21(34)18-23)50-20-27(42)40-13-5-10-26(40)31(46)35-22-7-4-8-22/h3,6,9,18-19,22,24,26H,2,4-5,7-8,10-17,20H2,1H3,(H,35,46)(H,36,45)(H,43,44)/t24-,26-/m0/s1
AuxInfo	1/1/N:28,32,1,16,17,3,19,20,2,18,31,30,21,22,23,24,25,4,5,29,7,27,6,33,8,26,12,9,14,10,11,13,15,50,40,39,34,36,38,37,35,43,45,47,41,42,44,46,49,48/E:(7,8)(14,15)(16,17)(43,44)/F:28,32,1,16,17,3,19,20,2,18,31,30,21,22,23,24,25,4,5,29,7,27,6,33,8,26,12,9,14,10,11,13,15,50,40,39,34,36,38,37,35,43,47,45,41,42,44,46,49,48/E:(7,8)(14,15)(16,17)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s8;;;;;;;;s17;s16;s16;s17;;;s22;s23;s11s18;s19s20;;s12;s14;s30;s28;s13s31;d8;s6s9s34;s13s22s23;s12s21s26;s15s24s25;s10s33;s11s27;d10;d11;d12;d13;d14;d15;s14;s9s29;s15s32;s7;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s40;s47;/rC:-5.4964,-5.6289,0;-5.084,-4.7179,0;-4.9082,-6.4441,0;-3.5013,-5.4289,0;-3.5089,-2.0881,0;-4.0894,-4.6137,0;-3.9077,-6.3482,0;-2.5967,-2.4976,0;-4.1794,-2.8321,0;-1.7307,-1.9976,0;-6.1756,1.0702,0;-5.9843,-.8976,0;.8674,-1.4976,0;1.5014,-4.5957,0;.8674,2.5126,0;-9.902,1.4687,0;-3.6385,1.466,0;-4.4468,2.0573,0;-8.9868,1.8716,0;-9.4991,.5534,0;-3.953,.5169,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.2604,1.4731,0;-8.5839,.9563,0;.0014,5.0126,0;-5.579,-1.8118,0;1.0014,-3.7297,0;.5014,-2.8636,0;.0014,4.0126,0;.0014,-1.9976,0;-2.6983,-3.4928,0;-3.6811,-3.7009,0;.8674,-.4976,0;-4.9533,.5166,0;.8674,1.5126,0;-.8647,-2.4976,0;-6.9822,1.6614,0;-1.7307,-.9976,0;-6.2844,.0761,0;-6.9786,-.7914,0;1.7334,-1.9976,0;1.0014,-5.4617,0;1.7334,3.0126,0;2.5014,-4.5957,0;-5.1737,-2.726,0;.0014,3.0126,0;-3.3225,-7.1591,0;-5.9939,-5.6788,0;-5.3766,-4.3124,0;-5.1144,-6.8996,0;-3.004,-5.3767,0;-3.6121,-1.5989,0;-10.3596,1.2672,0;-10.1034,1.9263,0;-3.3867,1.8981,0;-3.1827,1.2604,0;-4.7796,2.4304,0;-4.1108,2.4275,0;-9.1882,2.3292,0;-8.5291,2.073,0;-9.2977,.0958,0;-9.9567,.352,0;-3.4643,.4111,0;-4.0061,.0197,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-5.5083,1.9073,0;-8.3824,.4987,0;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;-6.0361,-2.0144,0;-5.1219,-1.6091,0;.5684,-3.9797,0;1.4344,-3.4797,0;.0684,-3.1136,0;.9344,-2.6136,0;.5014,4.0126,0;-.4986,4.0126,0;-.2486,-1.5646,0;-.8647,-2.9976,0;-6.9278,2.1584,0;2.7514,-5.0287,0;
Duplicates	CHEMBL5192365
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192365.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192365.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192365.sdf