CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191180_p0 (2533473)

Formula C₂₉H₃₅F₂N₅O₇S

MW 635.68

InChIKey LXHMLZUEZVWXML-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.39

logP 3.692

PSA 171.39

MR 157.758

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.94658

PM7_Total_Energy_ev -8141.42526

PM7_Electronic_Energy_ev -80684.79294

PM7_Dipole_Debye 8.41906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 585.57

PM7_COSMO_Volue_cubic_ang 726.31

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.99883273216535

OPENEYE_Name 3-[[(2~{S})-3-[(2~{S})-2-[[(1~{R})-4-fluoroindan-1-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2~{S})-2-(methylamino)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonyl fluoride

SMILES c1cc2c(c(c1)F)CCC2NC(=O)C3CCCN3C(=O)C(CNC(=O)c4cc(ccc4OC)S(=O)(=O)F)NC(=O)C(C)NC

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c1cccc2F)CNC(=O)c1cc(ccc1OC)S(=O)(=O)F)C

InChI 1/C29H35F2N5O7S/c1-16(32-2)26(37)35-23(15-33-27(38)20-14-17(44(31,41)42)9-12-25(20)43-3)29(40)36-13-5-8-24(36)28(39)34-22-11-10-18-19(22)6-4-7-21(18)30/h4,6-7,9,12,14,16,22-24,32H,5,8,10-11,13,15H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/f/h33-35H

InChI_3D 1S/C29H35F2N5O7S/c1-16(32-2)26(37)35-23(15-33-27(38)20-14-17(44(31,41)42)9-12-25(20)43-3)29(40)36-13-5-8-24(36)28(39)34-22-11-10-18-19(22)6-4-7-21(18)30/h4,6-7,9,12,14,16,22-24,32H,5,8,10-11,13,15H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/t16-,22+,23-,24-/m0/s1

AuxInfo 1/1/N:24,25,26,1,19,2,4,20,5,17,18,3,21,6,27,29,12,9,8,7,11,22,28,23,10,16,13,14,15,42,43,34,31,32,33,30,38,35,36,37,39,40,41,44/E:(41,42)/F:m/E:m/CRV:44.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s6;s2;d8;s3d7;d4s9;s5d6;s7;;;;s9;s17;;s19;s19;s8s18;s14s20;;;;;s15s27;s16s24;s15s21s23;s13s27;s14s22;s16s28;s25s29;d13;d14;d15;d16;;;s10s26;s11;;s12d39d40s43;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s31;s32;s33;s34;/rC:2.8139,-3.5027,0;3.1207,-2.545,0;4.8218,7.053,0;3.4857,-4.2513,0;5.6938,6.553,0;4.8308,5.0479,0;3.9588,5.5479,0;4.1059,-2.3432,0;4.7786,-3.0927,0;3.9587,6.5479,0;4.4642,-4.0421,0;5.7028,5.5479,0;3.0935,5.0466,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;5.6993,-2.6847,0;5.5957,-1.6829,0;;1.0015,0,0;-.3065,.9518,0;4.611,-1.472,0;1.3133,.9518,0;.2271,5.2742,0;-2.3702,4.7703,0;3.0882,8.0453,0;2.2298,3.5452,0;1.3645,3.0439,0;-.6381,4.7729,0;.5008,1.5426,0;3.0951,4.0466,0;3.0136,-.7575,0;.8632,3.9092,0;-1.5034,4.2716,0;2.2267,5.5452,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;7.0677,5.918,0;6.0728,4.183,0;3.0912,7.0453,0;5.1317,-4.7867,0;7.4378,4.5531,0;6.5703,5.0505,0;2.3249,-3.6073,0;2.7867,-2.1728,0;4.8196,7.553,0;3.331,-4.7268,0;6.1253,6.8056,0;4.8308,4.5479,0;6.1886,-2.5816,0;5.853,-3.1605,0;5.6487,-1.1857,0;6.0957,-1.6837,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;4.7663,-.9968,0;1.5638,1.3845,0;-.0235,5.7069,0;.4778,4.8416,0;.6598,5.5249,0;-2.6195,4.3369,0;-2.1208,5.2037,0;-2.8036,5.0196,0;3.5882,8.0468,0;2.5882,8.0438,0;3.0867,8.5453,0;1.9791,3.9779,0;2.4805,3.1126,0;1.6152,2.6113,0;-.8888,5.2055,0;3.5284,3.7972,0;2.6085,-1.0507,0;1.1125,4.3426,0;-1.5026,3.7716,0;

Duplicates CHEMBL5191180_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191180_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191180_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191180_p0.sdf

Formula	C₂₉H₃₅F₂N₅O₇S
MW	635.68
InChIKey	LXHMLZUEZVWXML-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.39
logP	3.692
PSA	171.39
MR	157.758
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.94658
PM7_Total_Energy_ev	-8141.42526
PM7_Electronic_Energy_ev	-80684.79294
PM7_Dipole_Debye	8.41906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	585.57
PM7_COSMO_Volue_cubic_ang	726.31
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.99883273216535
OPENEYE_Name	3-[[(2~{S})-3-[(2~{S})-2-[[(1~{R})-4-fluoroindan-1-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2~{S})-2-(methylamino)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonyl fluoride
SMILES	c1cc2c(c(c1)F)CCC2NC(=O)C3CCCN3C(=O)C(CNC(=O)c4cc(ccc4OC)S(=O)(=O)F)NC(=O)C(C)NC
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c1cccc2F)CNC(=O)c1cc(ccc1OC)S(=O)(=O)F)C
InChI	1/C29H35F2N5O7S/c1-16(32-2)26(37)35-23(15-33-27(38)20-14-17(44(31,41)42)9-12-25(20)43-3)29(40)36-13-5-8-24(36)28(39)34-22-11-10-18-19(22)6-4-7-21(18)30/h4,6-7,9,12,14,16,22-24,32H,5,8,10-11,13,15H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/f/h33-35H
InChI_3D	1S/C29H35F2N5O7S/c1-16(32-2)26(37)35-23(15-33-27(38)20-14-17(44(31,41)42)9-12-25(20)43-3)29(40)36-13-5-8-24(36)28(39)34-22-11-10-18-19(22)6-4-7-21(18)30/h4,6-7,9,12,14,16,22-24,32H,5,8,10-11,13,15H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/t16-,22+,23-,24-/m0/s1
AuxInfo	1/1/N:24,25,26,1,19,2,4,20,5,17,18,3,21,6,27,29,12,9,8,7,11,22,28,23,10,16,13,14,15,42,43,34,31,32,33,30,38,35,36,37,39,40,41,44/E:(41,42)/F:m/E:m/CRV:44.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s6;s2;d8;s3d7;d4s9;s5d6;s7;;;;s9;s17;;s19;s19;s8s18;s14s20;;;;;s15s27;s16s24;s15s21s23;s13s27;s14s22;s16s28;s25s29;d13;d14;d15;d16;;;s10s26;s11;;s12d39d40s43;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s31;s32;s33;s34;/rC:2.8139,-3.5027,0;3.1207,-2.545,0;4.8218,7.053,0;3.4857,-4.2513,0;5.6938,6.553,0;4.8308,5.0479,0;3.9588,5.5479,0;4.1059,-2.3432,0;4.7786,-3.0927,0;3.9587,6.5479,0;4.4642,-4.0421,0;5.7028,5.5479,0;3.0935,5.0466,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;5.6993,-2.6847,0;5.5957,-1.6829,0;;1.0015,0,0;-.3065,.9518,0;4.611,-1.472,0;1.3133,.9518,0;.2271,5.2742,0;-2.3702,4.7703,0;3.0882,8.0453,0;2.2298,3.5452,0;1.3645,3.0439,0;-.6381,4.7729,0;.5008,1.5426,0;3.0951,4.0466,0;3.0136,-.7575,0;.8632,3.9092,0;-1.5034,4.2716,0;2.2267,5.5452,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;7.0677,5.918,0;6.0728,4.183,0;3.0912,7.0453,0;5.1317,-4.7867,0;7.4378,4.5531,0;6.5703,5.0505,0;2.3249,-3.6073,0;2.7867,-2.1728,0;4.8196,7.553,0;3.331,-4.7268,0;6.1253,6.8056,0;4.8308,4.5479,0;6.1886,-2.5816,0;5.853,-3.1605,0;5.6487,-1.1857,0;6.0957,-1.6837,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;4.7663,-.9968,0;1.5638,1.3845,0;-.0235,5.7069,0;.4778,4.8416,0;.6598,5.5249,0;-2.6195,4.3369,0;-2.1208,5.2037,0;-2.8036,5.0196,0;3.5882,8.0468,0;2.5882,8.0438,0;3.0867,8.5453,0;1.9791,3.9779,0;2.4805,3.1126,0;1.6152,2.6113,0;-.8888,5.2055,0;3.5284,3.7972,0;2.6085,-1.0507,0;1.1125,4.3426,0;-1.5026,3.7716,0;
Duplicates	CHEMBL5191180_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191180_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191180_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191180_p0.sdf