CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195798_t1 (2538529)

Formula C₂₅H₃₄N₄O₆

MW 486.57

InChIKey OOFMYVRRCPYTQB-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 4

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 1.26

logP 2.3925

PSA 149.62

MR 134.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.89116

PM7_Total_Energy_ev -6047.03217

PM7_Electronic_Energy_ev -59998.11586

PM7_Dipole_Debye 6.46331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 453.34

PM7_COSMO_Volue_cubic_ang 602.24

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.781827752553916

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-2-hydroxy-3-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(C=O)O)CC3C(=O)NCCC3)CC(C)C)c(c1)OC

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

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/h4,7-8,12-15,18-19,21,27,31H,5-6,9-11H2,1-3H3,(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/h4,7-8,12-15,18-19,21,27,31H,5-6,9-11H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/t15-,18-,19-,21+/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;s11;d12;d20;s7s19;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s32;/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;11.981,.8448,0;4.2858,.5024,0;8.2857,1.5026,0;6.7859,-.3635,0;11.6261,-1.1287,0;10.8632,-.4823,0;12.5714,-.7867,0;11.0358,.5028,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.2857,2.5026,0;9.2858,.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;12.7536,.2018,0;4.7859,-.3636,0;7.2858,.5025,0;12.1536,1.8298,0;4.7857,1.3684,0;9.2857,1.5026,0;7.2859,-1.2295,0;9.1517,3.0026,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;7.7857,1.5026,0;11.8749,-1.5624,0;11.2419,-1.4487,0;10.6119,-.9146,0;10.3935,-.3108,0;13.0714,-.7896,0;12.6563,-1.2794,0;10.9494,.9952,0;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;7.8527,2.7526,0;9.2858,.0026,0;9.2858,1.0026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;13.2238,.3719,0;4.5359,-.7967,0;7.0358,.9355,0;9.5357,1.9357,0;

Duplicates CHEMBL5195798_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t1.sdf

Formula	C₂₅H₃₄N₄O₆
MW	486.57
InChIKey	OOFMYVRRCPYTQB-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	4
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	1.26
logP	2.3925
PSA	149.62
MR	134.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.89116
PM7_Total_Energy_ev	-6047.03217
PM7_Electronic_Energy_ev	-59998.11586
PM7_Dipole_Debye	6.46331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	453.34
PM7_COSMO_Volue_cubic_ang	602.24
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.781827752553916
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S},2~{S})-2-hydroxy-3-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(C=O)O)CC3C(=O)NCCC3)CC(C)C)c(c1)OC
Canonical_SMILES	O=C[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2OC)CC(C)C)O
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/h4,7-8,12-15,18-19,21,27,31H,5-6,9-11H2,1-3H3,(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/h4,7-8,12-15,18-19,21,27,31H,5-6,9-11H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/t15-,18-,19-,21+/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;s11;d12;d20;s7s19;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s32;/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;11.981,.8448,0;4.2858,.5024,0;8.2857,1.5026,0;6.7859,-.3635,0;11.6261,-1.1287,0;10.8632,-.4823,0;12.5714,-.7867,0;11.0358,.5028,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.2857,2.5026,0;9.2858,.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;12.7536,.2018,0;4.7859,-.3636,0;7.2858,.5025,0;12.1536,1.8298,0;4.7857,1.3684,0;9.2857,1.5026,0;7.2859,-1.2295,0;9.1517,3.0026,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;7.7857,1.5026,0;11.8749,-1.5624,0;11.2419,-1.4487,0;10.6119,-.9146,0;10.3935,-.3108,0;13.0714,-.7896,0;12.6563,-1.2794,0;10.9494,.9952,0;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;7.8527,2.7526,0;9.2858,.0026,0;9.2858,1.0026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;13.2238,.3719,0;4.5359,-.7967,0;7.0358,.9355,0;9.5357,1.9357,0;
Duplicates	CHEMBL5195798_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195798_t1.sdf