CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195798_t0 (2538528)

Formula C₂₅H₃₄N₄O₆

MW 486.57

InChIKey RCHQWDODKNPHAO-MMZSQZHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.3941

PSA 149.62

MR 134.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.16515

PM7_Total_Energy_ev -6047.19074

PM7_Electronic_Energy_ev -59640.40709

PM7_Dipole_Debye 7.0903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 460.64

PM7_COSMO_Volue_cubic_ang 607.74

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.1332858357475755

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-3-hydroxy-2-oxo-1-[[(3~{S})-2-oxo-3-piperidyl]methyl]propyl]carbamoyl]-3-methyl-butyl]-4-methoxy-1~{H}-indole-2-carboxamide

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)CO)CC3C(=O)NCCC3)CC(C)C)c(c1)OC

Canonical_SMILES OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2OC)CC(C)C

InChI 1/C25H34N4O6/c1-14(2)10-19(29-25(34)20-12-16-17(27-20)7-4-8-22(16)35-3)24(33)28-18(21(31)13-30)11-15-6-5-9-26-23(15)32/h4,7-8,12,14-15,18-19,27,30H,5-6,9-11,13H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/f/h26,28-29H

InChI_3D 1S/C25H34N4O6/c1-14(2)10-19(29-25(34)20-12-16-17(27-20)7-4-8-22(16)35-3)24(33)28-18(21(31)13-30)11-15-6-5-9-26-23(15)32/h4,7-8,12,14-15,18-19,27,30H,5-6,9-11,13H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/t15-,18-,19-/m0/s1

AuxInfo 1/1/N:17,18,19,1,13,14,2,3,15,22,21,4,20,25,16,5,6,23,24,8,11,7,9,12,10,27,26,29,28,34,32,30,33,31,35/E:(1,2)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;;s8;;;;s13;s13;s9s14;;;;s11;s16;;s11s21;s12s22;s17s18s22;s6s8;s9s15;s10s24;s12s23;d9;d10;d11;d12;s20;s7s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;/rC: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;6.9935,5.8317,0;4.2858,.5024,0;7.6517,2.1365,0;5.7858,.6364,0;5.02,5.4766,0;5.6666,4.7137,0;5.3619,6.4219,0;6.6516,4.8865,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.1518,1.2705,0;6.6517,3.1365,0;5.7859,-1.3636,0;6.6517,2.1365,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;6.3504,6.6042,0;4.7859,-.3636,0;6.6518,1.1365,0;7.9785,6.0044,0;4.7857,1.3684,0;8.1517,3.0026,0;4.9197,1.1364,0;8.6518,.4045,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;4.5863,5.7253,0;4.7001,5.0923,0;5.2343,4.4624,0;5.8381,4.244,0;5.359,6.9219,0;4.8692,6.5068,0;7.1441,4.8002,0;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;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;8.5848,1.5206,0;7.7188,1.0205,0;6.1517,3.1364,0;7.1517,3.1365,0;5.2859,-1.3636,0;6.2859,-1.3636,0;6.1517,2.1364,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;6.5205,7.0744,0;4.5359,-.7967,0;7.0848,.8865,0;9.1518,.4046,0;

Duplicates CHEMBL5195798_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t0.sdf

Formula	C₂₅H₃₄N₄O₆
MW	486.57
InChIKey	RCHQWDODKNPHAO-MMZSQZHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.3941
PSA	149.62
MR	134.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.16515
PM7_Total_Energy_ev	-6047.19074
PM7_Electronic_Energy_ev	-59640.40709
PM7_Dipole_Debye	7.0903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	460.64
PM7_COSMO_Volue_cubic_ang	607.74
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.1332858357475755
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-3-hydroxy-2-oxo-1-[[(3~{S})-2-oxo-3-piperidyl]methyl]propyl]carbamoyl]-3-methyl-butyl]-4-methoxy-1~{H}-indole-2-carboxamide
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)CO)CC3C(=O)NCCC3)CC(C)C)c(c1)OC
Canonical_SMILES	OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2OC)CC(C)C
InChI	1/C25H34N4O6/c1-14(2)10-19(29-25(34)20-12-16-17(27-20)7-4-8-22(16)35-3)24(33)28-18(21(31)13-30)11-15-6-5-9-26-23(15)32/h4,7-8,12,14-15,18-19,27,30H,5-6,9-11,13H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/f/h26,28-29H
InChI_3D	1S/C25H34N4O6/c1-14(2)10-19(29-25(34)20-12-16-17(27-20)7-4-8-22(16)35-3)24(33)28-18(21(31)13-30)11-15-6-5-9-26-23(15)32/h4,7-8,12,14-15,18-19,27,30H,5-6,9-11,13H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/t15-,18-,19-/m0/s1
AuxInfo	1/1/N:17,18,19,1,13,14,2,3,15,22,21,4,20,25,16,5,6,23,24,8,11,7,9,12,10,27,26,29,28,34,32,30,33,31,35/E:(1,2)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;;s8;;;;s13;s13;s9s14;;;;s11;s16;;s11s21;s12s22;s17s18s22;s6s8;s9s15;s10s24;s12s23;d9;d10;d11;d12;s20;s7s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;/rC: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;6.9935,5.8317,0;4.2858,.5024,0;7.6517,2.1365,0;5.7858,.6364,0;5.02,5.4766,0;5.6666,4.7137,0;5.3619,6.4219,0;6.6516,4.8865,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.1518,1.2705,0;6.6517,3.1365,0;5.7859,-1.3636,0;6.6517,2.1365,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;6.3504,6.6042,0;4.7859,-.3636,0;6.6518,1.1365,0;7.9785,6.0044,0;4.7857,1.3684,0;8.1517,3.0026,0;4.9197,1.1364,0;8.6518,.4045,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;4.5863,5.7253,0;4.7001,5.0923,0;5.2343,4.4624,0;5.8381,4.244,0;5.359,6.9219,0;4.8692,6.5068,0;7.1441,4.8002,0;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;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;8.5848,1.5206,0;7.7188,1.0205,0;6.1517,3.1364,0;7.1517,3.1365,0;5.2859,-1.3636,0;6.2859,-1.3636,0;6.1517,2.1364,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;6.5205,7.0744,0;4.5359,-.7967,0;7.0848,.8865,0;9.1518,.4046,0;
Duplicates	CHEMBL5195798_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t0.sdf