CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192427 (2534802)

Formula C₃₃H₄₃ClN₆O₅

MW 639.19

InChIKey GNTVQKJYVZYJRC-AKSXSTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.97

logP 4.6993

PSA 161.29

MR 174.279

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.20507

PM7_Total_Energy_ev -7497.20738

PM7_Electronic_Energy_ev -85248.50192

PM7_Dipole_Debye 6.82395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 594.22

PM7_COSMO_Volue_cubic_ang 793.74

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.43524072296865

OPENEYE_Name (2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-(p-tolylmethylamino)ethyl]pentanediamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCc3ccc(cc3)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl

Canonical_SMILES ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1c[nH]c2c1cccc2)CCC(=O)NC(C)(C)C

InChI 1/C33H43ClN6O5/c1-21-9-11-22(12-10-21)19-37-31(44)27(17-23-20-36-25-8-6-5-7-24(23)25)39-32(45)26(13-14-29(42)40-33(2,3)4)38-28(41)15-16-35-30(43)18-34/h5-12,20,26-27,36H,13-19H2,1-4H3,(H,35,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/f/h35,37-40H

InChI_3D 1S/C33H43ClN6O5/c1-21-9-11-22(12-10-21)19-37-31(44)27(17-23-20-36-25-8-6-5-7-24(23)25)39-32(45)26(13-14-29(42)40-33(2,3)4)38-28(41)15-16-35-30(43)18-34/h5-12,20,26-27,36H,13-19H2,1-4H3,(H,35,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/t26-,27-/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,8,4,5,6,7,29,27,26,30,24,28,25,9,11,12,13,10,14,32,31,15,16,17,18,19,33,45,36,34,35,37,38,39,40,41,42,43,44/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d9s10;d8s10;;;;;;s11;;;;s13;s12;s15;s16;s17;s27;s26;s18s24;s19s29;s21s22s23;s9s14;s18s25;s17s30;s15s32;s19s31;s16s33;d15;d16;d17;d18;d19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s37;s38;s39;/rC:;0,1.0058,0;.868,-.4978,0;6.3049,-.1827,0;7.5942,-1.3437,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;7.2825,-.3935,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;.8414,-5.5049,0;-1.6516,-4.7376,0;2.7465,-8.5661,0;3.6207,-3.1657,0;2.1527,-3.5018,0;7.9516,.3496,0;-3.7617,-6.3337,0;-3.1196,-5.0737,0;-2.5016,-6.9758,0;3.0028,-1.2636,0;5.268,-2.6306,0;1.1504,-6.456,0;-.7005,-4.4287,0;3.0555,-9.5172,0;.2506,-4.1197,0;1.4594,-7.407,0;3.3117,-2.2146,0;1.2016,-3.8107,0;-2.8106,-6.0247,0;2.6938,1.3169,0;4.5988,-3.3737,0;1.7684,-8.3581,0;1.5106,-4.7618,0;2.3607,-2.5236,0;-1.8595,-5.7158,0;-.1367,-5.2969,0;-2.3947,-4.0685,0;3.4157,-7.823,0;2.9515,-3.9088,0;2.8958,-4.1709,0;3.3644,-10.4682,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.1511,.2931,0;8.0834,-1.447,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;3.7858,.5023,0;8.3232,.015,0;7.5801,.6842,0;8.2862,.7212,0;-3.6072,-6.8092,0;-3.9162,-5.8582,0;-4.2372,-6.4882,0;-3.5951,-5.2282,0;-2.644,-4.9192,0;-3.2741,-4.5981,0;-2.0261,-6.8213,0;-2.9772,-7.1303,0;-2.3472,-7.4514,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.8965,-2.296,0;5.6396,-2.9651,0;1.6259,-6.3015,0;.6749,-6.6105,0;-.855,-3.9531,0;-.546,-4.9042,0;2.5799,-9.6716,0;3.531,-9.3627,0;.0961,-3.6442,0;.4051,-4.5952,0;1.9349,-7.2526,0;.9838,-7.5615,0;3.7873,-2.0602,0;1.0472,-3.3352,0;2.8483,1.7924,0;4.7533,-3.8492,0;1.4338,-8.7297,0;1.9997,-4.8658,0;1.9891,-2.189,0;-1.488,-6.0504,0;

Duplicates CHEMBL5192427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192427.sdf

Formula	C₃₃H₄₃ClN₆O₅
MW	639.19
InChIKey	GNTVQKJYVZYJRC-AKSXSTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.97
logP	4.6993
PSA	161.29
MR	174.279
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.20507
PM7_Total_Energy_ev	-7497.20738
PM7_Electronic_Energy_ev	-85248.50192
PM7_Dipole_Debye	6.82395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	594.22
PM7_COSMO_Volue_cubic_ang	793.74
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.43524072296865
OPENEYE_Name	(2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-(p-tolylmethylamino)ethyl]pentanediamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCc3ccc(cc3)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl
Canonical_SMILES	ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1c[nH]c2c1cccc2)CCC(=O)NC(C)(C)C
InChI	1/C33H43ClN6O5/c1-21-9-11-22(12-10-21)19-37-31(44)27(17-23-20-36-25-8-6-5-7-24(23)25)39-32(45)26(13-14-29(42)40-33(2,3)4)38-28(41)15-16-35-30(43)18-34/h5-12,20,26-27,36H,13-19H2,1-4H3,(H,35,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/f/h35,37-40H
InChI_3D	1S/C33H43ClN6O5/c1-21-9-11-22(12-10-21)19-37-31(44)27(17-23-20-36-25-8-6-5-7-24(23)25)39-32(45)26(13-14-29(42)40-33(2,3)4)38-28(41)15-16-35-30(43)18-34/h5-12,20,26-27,36H,13-19H2,1-4H3,(H,35,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/t26-,27-/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,8,4,5,6,7,29,27,26,30,24,28,25,9,11,12,13,10,14,32,31,15,16,17,18,19,33,45,36,34,35,37,38,39,40,41,42,43,44/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d9s10;d8s10;;;;;;s11;;;;s13;s12;s15;s16;s17;s27;s26;s18s24;s19s29;s21s22s23;s9s14;s18s25;s17s30;s15s32;s19s31;s16s33;d15;d16;d17;d18;d19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s37;s38;s39;/rC:;0,1.0058,0;.868,-.4978,0;6.3049,-.1827,0;7.5942,-1.3437,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;7.2825,-.3935,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;.8414,-5.5049,0;-1.6516,-4.7376,0;2.7465,-8.5661,0;3.6207,-3.1657,0;2.1527,-3.5018,0;7.9516,.3496,0;-3.7617,-6.3337,0;-3.1196,-5.0737,0;-2.5016,-6.9758,0;3.0028,-1.2636,0;5.268,-2.6306,0;1.1504,-6.456,0;-.7005,-4.4287,0;3.0555,-9.5172,0;.2506,-4.1197,0;1.4594,-7.407,0;3.3117,-2.2146,0;1.2016,-3.8107,0;-2.8106,-6.0247,0;2.6938,1.3169,0;4.5988,-3.3737,0;1.7684,-8.3581,0;1.5106,-4.7618,0;2.3607,-2.5236,0;-1.8595,-5.7158,0;-.1367,-5.2969,0;-2.3947,-4.0685,0;3.4157,-7.823,0;2.9515,-3.9088,0;2.8958,-4.1709,0;3.3644,-10.4682,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.1511,.2931,0;8.0834,-1.447,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;3.7858,.5023,0;8.3232,.015,0;7.5801,.6842,0;8.2862,.7212,0;-3.6072,-6.8092,0;-3.9162,-5.8582,0;-4.2372,-6.4882,0;-3.5951,-5.2282,0;-2.644,-4.9192,0;-3.2741,-4.5981,0;-2.0261,-6.8213,0;-2.9772,-7.1303,0;-2.3472,-7.4514,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.8965,-2.296,0;5.6396,-2.9651,0;1.6259,-6.3015,0;.6749,-6.6105,0;-.855,-3.9531,0;-.546,-4.9042,0;2.5799,-9.6716,0;3.531,-9.3627,0;.0961,-3.6442,0;.4051,-4.5952,0;1.9349,-7.2526,0;.9838,-7.5615,0;3.7873,-2.0602,0;1.0472,-3.3352,0;2.8483,1.7924,0;4.7533,-3.8492,0;1.4338,-8.7297,0;1.9997,-4.8658,0;1.9891,-2.189,0;-1.488,-6.0504,0;
Duplicates	CHEMBL5192427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192427.sdf