CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185160 (2526920)

Formula C₂₄H₃₁N₅O₄

MW 453.54

InChIKey YUUOVSLHZXGIKO-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.35628

PSA 136.11

MR 127.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.96233

PM7_Total_Energy_ev -5479.05782

PM7_Electronic_Energy_ev -53044.40264

PM7_Dipole_Debye 7.23147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 436.95

PM7_COSMO_Volue_cubic_ang 555.69

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.8176887239418824

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

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

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

InChI 1/C24H31N5O4/c1-14(2)10-19(23(31)27-16(13-25)11-15-6-5-9-26-22(15)30)29-24(32)20-12-17-18(28-20)7-4-8-21(17)33-3/h4,7-8,12,14-16,19,28H,5-6,9-11H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/f/h26-27,29H

InChI_3D 1S/C24H31N5O4/c1-14(2)10-19(23(31)27-16(13-25)11-15-6-5-9-26-22(15)30)29-24(32)20-12-17-18(28-20)7-4-8-21(17)33-3/h4,7-8,12,14-16,19,28H,5-6,9-11H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/t15-,16-,19-/m0/s1

AuxInfo 1/1/N:17,18,19,2,13,14,3,4,15,21,20,5,1,24,16,22,6,7,23,9,8,10,12,11,25,27,29,26,28,30,32,31,33/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;s13;s13;s10s14;;;;s16;;s1s20;s12s21;s17s18s21;t1;s7s9;s10s15;s11s23;s12s22;d10;d11;d12;s8s19;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s27;s28;s29;/rC:8.2857,1.5026,0;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;10.8623,-.4874,0;4.2858,.5024,0;6.7859,-.3635,0;12.7448,.2032,0;11.9762,.843,0;12.5712,-.7869,0;11.0358,.5028,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.2858,.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;8.2857,2.5026,0;2.6938,1.3169,0;11.6291,-1.1372,0;4.7859,-.3636,0;7.2858,.5025,0;9.9219,-.8276,0;4.7857,1.3684,0;7.2859,-1.2295,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;13.2149,.0332,0;12.9935,.637,0;12.3585,1.1652,0;11.7261,1.276,0;12.6605,-1.2789,0;13.0712,-.7854,0;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;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;11.5428,-1.6297,0;4.5359,-.7967,0;7.0358,.9355,0;

Duplicates CHEMBL5185160

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185160.sdf

Formula	C₂₄H₃₁N₅O₄
MW	453.54
InChIKey	YUUOVSLHZXGIKO-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.35628
PSA	136.11
MR	127.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.96233
PM7_Total_Energy_ev	-5479.05782
PM7_Electronic_Energy_ev	-53044.40264
PM7_Dipole_Debye	7.23147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	436.95
PM7_COSMO_Volue_cubic_ang	555.69
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.8176887239418824
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-1-cyano-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]-4-methoxy-1~{H}-indole-2-carboxamide
SMILES	C(#N)C(CC1C(=O)NCCC1)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC
Canonical_SMILES	N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2OC)CC(C)C
InChI	1/C24H31N5O4/c1-14(2)10-19(23(31)27-16(13-25)11-15-6-5-9-26-22(15)30)29-24(32)20-12-17-18(28-20)7-4-8-21(17)33-3/h4,7-8,12,14-16,19,28H,5-6,9-11H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/f/h26-27,29H
InChI_3D	1S/C24H31N5O4/c1-14(2)10-19(23(31)27-16(13-25)11-15-6-5-9-26-22(15)30)29-24(32)20-12-17-18(28-20)7-4-8-21(17)33-3/h4,7-8,12,14-16,19,28H,5-6,9-11H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/t15-,16-,19-/m0/s1
AuxInfo	1/1/N:17,18,19,2,13,14,3,4,15,21,20,5,1,24,16,22,6,7,23,9,8,10,12,11,25,27,29,26,28,30,32,31,33/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;s13;s13;s10s14;;;;s16;;s1s20;s12s21;s17s18s21;t1;s7s9;s10s15;s11s23;s12s22;d10;d11;d12;s8s19;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s27;s28;s29;/rC:8.2857,1.5026,0;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;10.8623,-.4874,0;4.2858,.5024,0;6.7859,-.3635,0;12.7448,.2032,0;11.9762,.843,0;12.5712,-.7869,0;11.0358,.5028,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.2858,.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;8.2857,2.5026,0;2.6938,1.3169,0;11.6291,-1.1372,0;4.7859,-.3636,0;7.2858,.5025,0;9.9219,-.8276,0;4.7857,1.3684,0;7.2859,-1.2295,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;13.2149,.0332,0;12.9935,.637,0;12.3585,1.1652,0;11.7261,1.276,0;12.6605,-1.2789,0;13.0712,-.7854,0;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;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;11.5428,-1.6297,0;4.5359,-.7967,0;7.0358,.9355,0;
Duplicates	CHEMBL5185160
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185160.sdf