CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194822 (2537463)

Formula C₃₀H₃₉N₅O₇

MW 581.67

InChIKey XQNMIBIMRDZGLC-LOXFIDKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.03

logP 3.49478

PSA 179.48

MR 157.898

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.16095

PM7_Total_Energy_ev -7210.05114

PM7_Electronic_Energy_ev -75324.97805

PM7_Dipole_Debye 6.75318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 566.01

PM7_COSMO_Volue_cubic_ang 724.81

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.197460821365583

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 2-cyano-2-methyl-propanoate

SMILES C(#N)C(C(=O)OCC(=O)C(CC1C(=O)NCCC1)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC)(C)C

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)C(C#N)(C)C)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C30H39N5O7/c1-17(2)12-22(35-28(39)23-14-19-20(33-23)9-6-10-25(19)41-5)27(38)34-21(13-18-8-7-11-32-26(18)37)24(36)15-42-29(40)30(3,4)16-31/h6,9-10,14,17-18,21-22,33H,7-8,11-13,15H2,1-5H3,(H,32,37)(H,34,38)(H,35,39)/f/h32,34-35H

InChI_3D 1S/C30H39N5O7/c1-17(2)12-22(35-28(39)23-14-19-20(33-23)9-6-10-25(19)41-5)27(38)34-21(13-18-8-7-11-32-26(18)37)24(36)15-42-29(40)30(3,4)16-31/h6,9-10,14,17-18,21-22,33H,7-8,11-13,15H2,1-5H3,(H,32,37)(H,34,38)(H,35,39)/t18-,21-,22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,2,15,16,3,4,17,26,25,5,24,1,29,18,6,7,27,28,9,12,8,10,13,11,14,30,31,33,32,35,34,38,36,39,37,40,41,42/E:(1,2)(3,4)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;;;s15;s15;s10s16;;;;;;s12;s18;;s12s25;s13s26;s19s20s26;s1s14s21s22;t1;s7s9;s10s17;s11s28;s13s27;d10;d11;d12;d13;d14;s8s23;s14s24;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s32;s33;s34;s35;/rC:5.0176,4.9665,0;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;10.8891,-.9147,0;4.2858,.5024,0;8.0178,1.5026,0;5.7858,.6364,0;6.0177,3.2345,0;9.595,-2.4464,0;9.2575,-1.5051,0;10.5846,-2.6228,0;9.8995,-.7383,0;4.786,-2.3636,0;5.786,-3.3636,0;6.3836,4.6006,0;4.6516,3.6005,0;.0012,-1.9973,0;7.5177,2.3686,0;8.3839,.1366,0;5.7859,-1.3636,0;7.5178,.6365,0;5.7859,-.3636,0;5.786,-2.3636,0;5.5176,4.1005,0;4.5175,5.8325,0;2.6938,1.3169,0;11.2367,-1.8579,0;4.7859,-.3636,0;6.6518,1.1365,0;11.5311,-.148,0;4.7857,1.3684,0;9.0178,1.5026,0;4.9197,1.1364,0;5.5177,2.3685,0;.8675,-1.4978,0;7.0177,3.2346,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;9.5936,-2.9464,0;9.1023,-2.5314,0;8.8237,-1.7538,0;8.9364,-1.1218,0;11.0162,-2.8753,0;10.4118,-3.092,0;10.0709,-.2687,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;6.1336,5.0336,0;6.6337,4.1676,0;6.8166,4.8506,0;4.9017,3.1675,0;4.4016,4.0335,0;4.2186,3.3504,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.9507,2.6186,0;7.0847,2.1185,0;8.1339,-.2965,0;8.6339,.5696,0;5.2859,-1.3636,0;6.2859,-1.3636,0;7.2679,.2035,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;11.7289,-1.9456,0;4.5359,-.7967,0;6.6518,1.6365,0;

Duplicates CHEMBL5194822

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194822.sdf

Formula	C₃₀H₃₉N₅O₇
MW	581.67
InChIKey	XQNMIBIMRDZGLC-LOXFIDKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.03
logP	3.49478
PSA	179.48
MR	157.898
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.16095
PM7_Total_Energy_ev	-7210.05114
PM7_Electronic_Energy_ev	-75324.97805
PM7_Dipole_Debye	6.75318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	566.01
PM7_COSMO_Volue_cubic_ang	724.81
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.197460821365583
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 2-cyano-2-methyl-propanoate
SMILES	C(#N)C(C(=O)OCC(=O)C(CC1C(=O)NCCC1)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC)(C)C
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)C(C#N)(C)C)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C30H39N5O7/c1-17(2)12-22(35-28(39)23-14-19-20(33-23)9-6-10-25(19)41-5)27(38)34-21(13-18-8-7-11-32-26(18)37)24(36)15-42-29(40)30(3,4)16-31/h6,9-10,14,17-18,21-22,33H,7-8,11-13,15H2,1-5H3,(H,32,37)(H,34,38)(H,35,39)/f/h32,34-35H
InChI_3D	1S/C30H39N5O7/c1-17(2)12-22(35-28(39)23-14-19-20(33-23)9-6-10-25(19)41-5)27(38)34-21(13-18-8-7-11-32-26(18)37)24(36)15-42-29(40)30(3,4)16-31/h6,9-10,14,17-18,21-22,33H,7-8,11-13,15H2,1-5H3,(H,32,37)(H,34,38)(H,35,39)/t18-,21-,22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,2,15,16,3,4,17,26,25,5,24,1,29,18,6,7,27,28,9,12,8,10,13,11,14,30,31,33,32,35,34,38,36,39,37,40,41,42/E:(1,2)(3,4)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;;;s15;s15;s10s16;;;;;;s12;s18;;s12s25;s13s26;s19s20s26;s1s14s21s22;t1;s7s9;s10s17;s11s28;s13s27;d10;d11;d12;d13;d14;s8s23;s14s24;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s32;s33;s34;s35;/rC:5.0176,4.9665,0;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;10.8891,-.9147,0;4.2858,.5024,0;8.0178,1.5026,0;5.7858,.6364,0;6.0177,3.2345,0;9.595,-2.4464,0;9.2575,-1.5051,0;10.5846,-2.6228,0;9.8995,-.7383,0;4.786,-2.3636,0;5.786,-3.3636,0;6.3836,4.6006,0;4.6516,3.6005,0;.0012,-1.9973,0;7.5177,2.3686,0;8.3839,.1366,0;5.7859,-1.3636,0;7.5178,.6365,0;5.7859,-.3636,0;5.786,-2.3636,0;5.5176,4.1005,0;4.5175,5.8325,0;2.6938,1.3169,0;11.2367,-1.8579,0;4.7859,-.3636,0;6.6518,1.1365,0;11.5311,-.148,0;4.7857,1.3684,0;9.0178,1.5026,0;4.9197,1.1364,0;5.5177,2.3685,0;.8675,-1.4978,0;7.0177,3.2346,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;9.5936,-2.9464,0;9.1023,-2.5314,0;8.8237,-1.7538,0;8.9364,-1.1218,0;11.0162,-2.8753,0;10.4118,-3.092,0;10.0709,-.2687,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;6.1336,5.0336,0;6.6337,4.1676,0;6.8166,4.8506,0;4.9017,3.1675,0;4.4016,4.0335,0;4.2186,3.3504,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.9507,2.6186,0;7.0847,2.1185,0;8.1339,-.2965,0;8.6339,.5696,0;5.2859,-1.3636,0;6.2859,-1.3636,0;7.2679,.2035,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;11.7289,-1.9456,0;4.5359,-.7967,0;6.6518,1.6365,0;
Duplicates	CHEMBL5194822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194822.sdf