CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191808_p0_t0 (2534144)

Formula C₃₇H₄₈FN₅O₅

MW 661.82

InChIKey UUELQRPPOPFHFU-WMPFXNLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.43

logP 5.9173

PSA 157.62

MR 188.202

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.5763

PM7_Total_Energy_ev -8067.09027

PM7_Electronic_Energy_ev -96794.02648

PM7_Dipole_Debye 4.77583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 589.55

PM7_COSMO_Volue_cubic_ang 852.09

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.317662810960221

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(~{Z},2~{R},5~{S})-5-[[(2~{S})-2-amino-3,3-dimethyl-butanoyl]amino]-2-benzyl-4-fluoro-6-methyl-hept-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)(C)C)N)F)C(=O)N2CCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)/C=C(/[C@H](C(C)C)NC(=O)[C@H](C(C)(C)C)N)F

InChI 1/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/f/h41-42,47H

InChI_3D 1S/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/b27-19-/t24-,29+,30+,31+,32-/m1/s1

AuxInfo 1/1/N:25,26,27,28,29,1,3,4,2,5,21,7,8,6,9,22,23,30,15,31,10,36,12,32,13,11,16,14,35,24,33,34,17,19,18,20,37,48,40,38,41,42,39,43,45,44,46,47/E:(1,2)(3,4,5)(7,8)(12,13)(47,48)/F:25,26,27,28,29,1,3,4,2,5,21,7,8,6,9,22,23,30,15,31,10,36,12,32,13,11,16,14,35,24,33,34,17,19,18,20,37,48,40,38,41,42,39,43,45,44,47,46/E:(1,2)(3,4,5)(7,8)(12,13)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;w15;;;;;;s21;s21;s17s22;;;;;;s12;s13;s15s18s30;s16;s19;s20s31;s25s26s33;s27s28s29s34;s10s14;s18s23s24;s34;s17s35;s19s33;d17;d18;d19;d20;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s42;s47;/rC:5.2058,3.1218,0;;6.184,2.9142,0;4.5325,2.3824,0;0,1.0058,0;.868,-.4978,0;6.4921,1.9574,0;4.8406,1.4256,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.822,1.2082,0;2.6938,-.3125,0;1.736,1.0058,0;7.6168,-1.1029,0;8.3581,-1.774,0;5.0059,-2.5748,0;6.9714,-2.3613,0;9.6746,.2257,0;2.3607,-2.5236,0;5.1353,-5.1394,0;4.3918,-4.4685,0;6.0005,-4.6382,0;4.798,-3.553,0;10.5684,-2.1129,0;9.923,-3.3713,0;11.2718,1.7906,0;10.0134,2.436,0;10.6265,.5322,0;6.3584,-.4576,0;3.0028,-1.2636,0;6.6649,-1.4094,0;9.31,-1.4675,0;9.3681,1.1776,0;3.3117,-2.2146,0;9.6165,-2.4194,0;10.32,1.4841,0;2.6938,1.3169,0;5.797,-3.6587,0;8.4162,.8711,0;4.2628,-1.9057,0;9.0035,-.5156,0;5.957,-2.2659,0;7.949,-2.5718,0;10.6522,.0152,0;1.6176,-1.8544,0;2.1527,-3.5018,0;8.1476,-2.7516,0;5.0526,3.5978,0;-.4327,-.2506,0;6.519,3.2854,0;4.0439,2.4884,0;-.4337,1.2545,0;.8677,-.9978,0;6.9812,1.8536,0;4.504,1.0559,0;.868,2.0138,0;3.7858,.5023,0;7.722,-.6141,0;4.7636,-5.4739,0;5.4294,-5.5438,0;3.9586,-4.2187,0;4.0978,-4.8729,0;6.2036,-5.0951,0;6.4764,-4.4849,0;4.3223,-3.3988,0;10.4151,-1.6369,0;10.7216,-2.5888,0;11.0443,-1.9596,0;10.3989,-3.218,0;9.4471,-3.5245,0;10.0763,-3.8472,0;11.4251,1.3147,0;11.1186,2.2665,0;11.7478,1.9439,0;10.4894,2.5892,0;9.5375,2.2827,0;9.8602,2.9119,0;10.1505,.379,0;11.1024,.6855,0;10.7797,.0563,0;6.8343,-.3043,0;5.8824,-.6108,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.1889,-1.5627,0;9.7859,-1.3143,0;9.2148,1.6535,0;3.4662,-2.6902,0;9.1406,-2.5726,0;2.8483,1.7924,0;8.0455,1.2066,0;8.311,.3823,0;4.3668,-1.4166,0;8.5147,-.4104,0;2.5243,-3.8363,0;

Duplicates CHEMBL5191808_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p0_t0.sdf

Formula	C₃₇H₄₈FN₅O₅
MW	661.82
InChIKey	UUELQRPPOPFHFU-WMPFXNLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.43
logP	5.9173
PSA	157.62
MR	188.202
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.5763
PM7_Total_Energy_ev	-8067.09027
PM7_Electronic_Energy_ev	-96794.02648
PM7_Dipole_Debye	4.77583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	589.55
PM7_COSMO_Volue_cubic_ang	852.09
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.317662810960221
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(~{Z},2~{R},5~{S})-5-[[(2~{S})-2-amino-3,3-dimethyl-butanoyl]amino]-2-benzyl-4-fluoro-6-methyl-hept-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)(C)C)N)F)C(=O)N2CCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)/C=C(/[C@H](C(C)C)NC(=O)[C@H](C(C)(C)C)N)F
InChI	1/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/f/h41-42,47H
InChI_3D	1S/C37H48FN5O5/c1-22(2)31(42-34(45)32(39)37(3,4)5)27(38)19-24(18-23-12-7-6-8-13-23)35(46)43-17-11-16-30(43)33(44)41-29(36(47)48)20-25-21-40-28-15-10-9-14-26(25)28/h6-10,12-15,19,21-22,24,29-32,40H,11,16-18,20,39H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/b27-19-/t24-,29+,30+,31+,32-/m1/s1
AuxInfo	1/1/N:25,26,27,28,29,1,3,4,2,5,21,7,8,6,9,22,23,30,15,31,10,36,12,32,13,11,16,14,35,24,33,34,17,19,18,20,37,48,40,38,41,42,39,43,45,44,46,47/E:(1,2)(3,4,5)(7,8)(12,13)(47,48)/F:25,26,27,28,29,1,3,4,2,5,21,7,8,6,9,22,23,30,15,31,10,36,12,32,13,11,16,14,35,24,33,34,17,19,18,20,37,48,40,38,41,42,39,43,45,44,47,46/E:(1,2)(3,4,5)(7,8)(12,13)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;w15;;;;;;s21;s21;s17s22;;;;;;s12;s13;s15s18s30;s16;s19;s20s31;s25s26s33;s27s28s29s34;s10s14;s18s23s24;s34;s17s35;s19s33;d17;d18;d19;d20;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s42;s47;/rC:5.2058,3.1218,0;;6.184,2.9142,0;4.5325,2.3824,0;0,1.0058,0;.868,-.4978,0;6.4921,1.9574,0;4.8406,1.4256,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.822,1.2082,0;2.6938,-.3125,0;1.736,1.0058,0;7.6168,-1.1029,0;8.3581,-1.774,0;5.0059,-2.5748,0;6.9714,-2.3613,0;9.6746,.2257,0;2.3607,-2.5236,0;5.1353,-5.1394,0;4.3918,-4.4685,0;6.0005,-4.6382,0;4.798,-3.553,0;10.5684,-2.1129,0;9.923,-3.3713,0;11.2718,1.7906,0;10.0134,2.436,0;10.6265,.5322,0;6.3584,-.4576,0;3.0028,-1.2636,0;6.6649,-1.4094,0;9.31,-1.4675,0;9.3681,1.1776,0;3.3117,-2.2146,0;9.6165,-2.4194,0;10.32,1.4841,0;2.6938,1.3169,0;5.797,-3.6587,0;8.4162,.8711,0;4.2628,-1.9057,0;9.0035,-.5156,0;5.957,-2.2659,0;7.949,-2.5718,0;10.6522,.0152,0;1.6176,-1.8544,0;2.1527,-3.5018,0;8.1476,-2.7516,0;5.0526,3.5978,0;-.4327,-.2506,0;6.519,3.2854,0;4.0439,2.4884,0;-.4337,1.2545,0;.8677,-.9978,0;6.9812,1.8536,0;4.504,1.0559,0;.868,2.0138,0;3.7858,.5023,0;7.722,-.6141,0;4.7636,-5.4739,0;5.4294,-5.5438,0;3.9586,-4.2187,0;4.0978,-4.8729,0;6.2036,-5.0951,0;6.4764,-4.4849,0;4.3223,-3.3988,0;10.4151,-1.6369,0;10.7216,-2.5888,0;11.0443,-1.9596,0;10.3989,-3.218,0;9.4471,-3.5245,0;10.0763,-3.8472,0;11.4251,1.3147,0;11.1186,2.2665,0;11.7478,1.9439,0;10.4894,2.5892,0;9.5375,2.2827,0;9.8602,2.9119,0;10.1505,.379,0;11.1024,.6855,0;10.7797,.0563,0;6.8343,-.3043,0;5.8824,-.6108,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.1889,-1.5627,0;9.7859,-1.3143,0;9.2148,1.6535,0;3.4662,-2.6902,0;9.1406,-2.5726,0;2.8483,1.7924,0;8.0455,1.2066,0;8.311,.3823,0;4.3668,-1.4166,0;8.5147,-.4104,0;2.5243,-3.8363,0;
Duplicates	CHEMBL5191808_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191808_p0_t0.sdf