CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191671 (2534007)

Formula C₂₅H₂₉ClFN₅O₅

MW 533.99

InChIKey QJPNANOBQKNIDB-CGCJPYRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 2.9653

PSA 132.63

MR 138.994

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.20121

PM7_Total_Energy_ev -6600.18875

PM7_Electronic_Energy_ev -61907.01596

PM7_Dipole_Debye 10.6171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 516.86

PM7_COSMO_Volue_cubic_ang 621

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 3.4348117949042973

OPENEYE_Name ~{N}-[(1~{S})-1-[[[(2~{R})-2-chloro-2-fluoro-acetyl]-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3-methyl-butyl]-4-prop-2-ynoxy-1~{H}-indole-2-carboxamide

SMILES C#CCOc1cccc2c1cc([nH]2)C(=O)NC(C(=O)NN(C(=O)C(F)Cl)CC3C(=O)NCC3)CC(C)C

Canonical_SMILES C#CCOc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)NN(C(=O)[C@@H](Cl)F)C[C@@H]1CCNC1=O)CC(C)C

InChI 1/C25H29ClFN5O5/c1-4-10-37-20-7-5-6-17-16(20)12-19(29-17)23(34)30-18(11-14(2)3)24(35)31-32(25(36)21(26)27)13-15-8-9-28-22(15)33/h1,5-7,12,14-15,18,21,29H,8-11,13H2,2-3H3,(H,28,33)(H,30,34)(H,31,35)/f/h28,30-31H

InChI_3D 1S/C25H29ClFN5O5/c1-4-10-37-20-7-5-6-17-16(20)12-19(29-17)23(34)30-18(11-14(2)3)24(35)31-32(25(36)21(26)27)13-15-8-9-28-22(15)33/h1,5-7,12,14-15,18,21,29H,8-11,13H2,2-3H3,(H,28,33)(H,30,34)(H,31,35)/t15-,18-,21-/m0/s1

AuxInfo 1/1/N:1,18,19,2,3,4,5,15,16,20,22,6,21,25,17,7,8,23,10,9,24,11,12,13,14,37,36,27,26,28,29,30,31,32,33,34,35/E:(2,3)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s6;s4d7;d5s7;d6;;s10;;;;s15;s11s15;;;s2;s17;;s13s22;s14;s18s19s22;s8s10;s11s16;s12s23;s13;s14s21s29;d11;d12;d13;d14;s9s20;s24;s24;s1;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;/rC:-1.7314,-2.9964,0;-.8651,-2.4969,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;9.7774,4.1794,0;4.2858,.5024,0;5.7858,.6364,0;5.7857,2.6364,0;9.4414,2.5971,0;10.4377,2.7003,0;9.0332,3.5116,0;6.786,-2.3635,0;5.786,-3.3636,0;.0012,-1.9973,0;7.5177,2.6365,0;5.7859,-1.3636,0;5.7859,-.3636,0;5.7856,3.6364,0;5.786,-2.3636,0;2.6938,1.3169,0;10.646,3.683,0;4.7859,-.3636,0;6.6518,1.1365,0;6.6517,2.1365,0;9.6716,5.1738,0;4.7857,1.3684,0;4.9197,1.1364,0;4.9197,2.1364,0;.8675,-1.4978,0;4.7856,3.6364,0;5.7856,4.6364,0;-2.1645,-3.2462,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;9.545,2.1079,0;8.9659,2.4425,0;10.9349,2.648,0;10.4373,2.2003,0;8.7397,3.9164,0;6.786,-2.8635,0;6.7859,-1.8635,0;7.286,-2.3635,0;5.286,-3.3636,0;6.286,-3.3636,0;5.7861,-3.8636,0;.251,-2.4305,0;-.2486,-1.5642,0;7.7678,2.2035,0;7.2677,3.0695,0;6.2859,-1.3636,0;5.2859,-1.3636,0;6.2859,-.3636,0;6.2856,3.6364,0;5.286,-2.3636,0;2.8483,1.7924,0;11.1023,3.8875,0;4.5359,-.7967,0;7.0848,.8865,0;

Duplicates CHEMBL5191671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191671.sdf

Formula	C₂₅H₂₉ClFN₅O₅
MW	533.99
InChIKey	QJPNANOBQKNIDB-CGCJPYRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	2.9653
PSA	132.63
MR	138.994
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.20121
PM7_Total_Energy_ev	-6600.18875
PM7_Electronic_Energy_ev	-61907.01596
PM7_Dipole_Debye	10.6171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	516.86
PM7_COSMO_Volue_cubic_ang	621
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	3.4348117949042973
OPENEYE_Name	~{N}-[(1~{S})-1-[[[(2~{R})-2-chloro-2-fluoro-acetyl]-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-3-methyl-butyl]-4-prop-2-ynoxy-1~{H}-indole-2-carboxamide
SMILES	C#CCOc1cccc2c1cc([nH]2)C(=O)NC(C(=O)NN(C(=O)C(F)Cl)CC3C(=O)NCC3)CC(C)C
Canonical_SMILES	C#CCOc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)NN(C(=O)[C@@H](Cl)F)C[C@@H]1CCNC1=O)CC(C)C
InChI	1/C25H29ClFN5O5/c1-4-10-37-20-7-5-6-17-16(20)12-19(29-17)23(34)30-18(11-14(2)3)24(35)31-32(25(36)21(26)27)13-15-8-9-28-22(15)33/h1,5-7,12,14-15,18,21,29H,8-11,13H2,2-3H3,(H,28,33)(H,30,34)(H,31,35)/f/h28,30-31H
InChI_3D	1S/C25H29ClFN5O5/c1-4-10-37-20-7-5-6-17-16(20)12-19(29-17)23(34)30-18(11-14(2)3)24(35)31-32(25(36)21(26)27)13-15-8-9-28-22(15)33/h1,5-7,12,14-15,18,21,29H,8-11,13H2,2-3H3,(H,28,33)(H,30,34)(H,31,35)/t15-,18-,21-/m0/s1
AuxInfo	1/1/N:1,18,19,2,3,4,5,15,16,20,22,6,21,25,17,7,8,23,10,9,24,11,12,13,14,37,36,27,26,28,29,30,31,32,33,34,35/E:(2,3)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s6;s4d7;d5s7;d6;;s10;;;;s15;s11s15;;;s2;s17;;s13s22;s14;s18s19s22;s8s10;s11s16;s12s23;s13;s14s21s29;d11;d12;d13;d14;s9s20;s24;s24;s1;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;/rC:-1.7314,-2.9964,0;-.8651,-2.4969,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;9.7774,4.1794,0;4.2858,.5024,0;5.7858,.6364,0;5.7857,2.6364,0;9.4414,2.5971,0;10.4377,2.7003,0;9.0332,3.5116,0;6.786,-2.3635,0;5.786,-3.3636,0;.0012,-1.9973,0;7.5177,2.6365,0;5.7859,-1.3636,0;5.7859,-.3636,0;5.7856,3.6364,0;5.786,-2.3636,0;2.6938,1.3169,0;10.646,3.683,0;4.7859,-.3636,0;6.6518,1.1365,0;6.6517,2.1365,0;9.6716,5.1738,0;4.7857,1.3684,0;4.9197,1.1364,0;4.9197,2.1364,0;.8675,-1.4978,0;4.7856,3.6364,0;5.7856,4.6364,0;-2.1645,-3.2462,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;9.545,2.1079,0;8.9659,2.4425,0;10.9349,2.648,0;10.4373,2.2003,0;8.7397,3.9164,0;6.786,-2.8635,0;6.7859,-1.8635,0;7.286,-2.3635,0;5.286,-3.3636,0;6.286,-3.3636,0;5.7861,-3.8636,0;.251,-2.4305,0;-.2486,-1.5642,0;7.7678,2.2035,0;7.2677,3.0695,0;6.2859,-1.3636,0;5.2859,-1.3636,0;6.2859,-.3636,0;6.2856,3.6364,0;5.286,-2.3636,0;2.8483,1.7924,0;11.1023,3.8875,0;4.5359,-.7967,0;7.0848,.8865,0;
Duplicates	CHEMBL5191671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191671.sdf