CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196343 (2539117)

Formula C₂₅H₂₃N₃O₃

MW 413.48

InChIKey KUFIPTNMBHCXFA-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.2167

PSA 87.3

MR 119.405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.07197

PM7_Total_Energy_ev -4823.55624

PM7_Electronic_Energy_ev -43988.23912

PM7_Dipole_Debye 4.10019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 400.5

PM7_COSMO_Volue_cubic_ang 510.15

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.747272020560985

OPENEYE_Name ~{N}-[(1~{R})-1-(1-naphthyl)ethyl]-2-[3-oxo-3-(2-prop-2-ynoylhydrazino)propyl]benzamide

SMILES C#CC(=O)NNC(=O)CCc1ccccc1C(=O)NC(c2cccc3c2cccc3)C

Canonical_SMILES C#CC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@@H](c1cccc2c1cccc2)C

InChI 1/C25H23N3O3/c1-3-23(29)27-28-24(30)16-15-19-10-5-7-13-22(19)25(31)26-17(2)20-14-8-11-18-9-4-6-12-21(18)20/h1,4-14,17H,15-16H2,2H3,(H,26,31)(H,27,29)(H,28,30)/f/h26-28H

InChI_3D 1S/C25H23N3O3/c1-3-23(29)27-28-24(30)16-15-19-10-5-7-13-22(19)25(31)26-17(2)20-14-8-11-18-9-4-6-12-21(18)20/h1,4-14,17H,15-16H2,2H3,(H,26,31)(H,27,29)(H,28,30)/t17-/m1/s1

AuxInfo 1/1/N:1,22,2,3,6,4,5,7,8,12,10,9,11,13,23,24,25,14,18,17,15,16,19,21,20,27,26,28,29,31,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;s3;s4;d7;s5;s6;s7;d8s10;d9s14;d11;d13s15;d12s16;s2;s16;;;s18;s21s23;s17s22;s19;s20s25;s21s26;d19;d20;d21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:11.2658,4.306,0;10.397,4.8011,0;;0,1.0057,0;2.5798,7.2624,0;3.4416,7.7698,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5825,6.2624,0;4.3149,7.2721,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;3.4559,5.7647,0;2.6012,1.5124,0;4.3265,6.267,0;9.5282,5.2963,0;3.4585,4.7647,0;6.933,4.7817,0;3.5965,3.2651,0;5.1953,5.7719,0;6.0641,5.2768,0;2.5965,3.2624,0;8.665,4.7914,0;2.5939,4.2624,0;7.7962,5.2865,0;9.5226,6.2962,0;4.3259,4.267,0;6.9386,3.7817,0;11.7002,4.0585,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1454,7.51,0;3.438,8.2698,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.1506,6.0106,0;4.7458,7.5258,0;3.9064,1.258,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;5.4429,6.2063,0;4.9478,5.3375,0;5.8166,4.8424,0;6.3117,5.7112,0;2.0965,3.2611,0;8.6678,4.2914,0;2.1602,4.5112,0;7.7933,5.7865,0;

Duplicates CHEMBL5196343

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196343.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196343.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196343.sdf

Formula	C₂₅H₂₃N₃O₃
MW	413.48
InChIKey	KUFIPTNMBHCXFA-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.2167
PSA	87.3
MR	119.405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.07197
PM7_Total_Energy_ev	-4823.55624
PM7_Electronic_Energy_ev	-43988.23912
PM7_Dipole_Debye	4.10019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	400.5
PM7_COSMO_Volue_cubic_ang	510.15
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.747272020560985
OPENEYE_Name	~{N}-[(1~{R})-1-(1-naphthyl)ethyl]-2-[3-oxo-3-(2-prop-2-ynoylhydrazino)propyl]benzamide
SMILES	C#CC(=O)NNC(=O)CCc1ccccc1C(=O)NC(c2cccc3c2cccc3)C
Canonical_SMILES	C#CC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@@H](c1cccc2c1cccc2)C
InChI	1/C25H23N3O3/c1-3-23(29)27-28-24(30)16-15-19-10-5-7-13-22(19)25(31)26-17(2)20-14-8-11-18-9-4-6-12-21(18)20/h1,4-14,17H,15-16H2,2H3,(H,26,31)(H,27,29)(H,28,30)/f/h26-28H
InChI_3D	1S/C25H23N3O3/c1-3-23(29)27-28-24(30)16-15-19-10-5-7-13-22(19)25(31)26-17(2)20-14-8-11-18-9-4-6-12-21(18)20/h1,4-14,17H,15-16H2,2H3,(H,26,31)(H,27,29)(H,28,30)/t17-/m1/s1
AuxInfo	1/1/N:1,22,2,3,6,4,5,7,8,12,10,9,11,13,23,24,25,14,18,17,15,16,19,21,20,27,26,28,29,31,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;s3;s4;d7;s5;s6;s7;d8s10;d9s14;d11;d13s15;d12s16;s2;s16;;;s18;s21s23;s17s22;s19;s20s25;s21s26;d19;d20;d21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:11.2658,4.306,0;10.397,4.8011,0;;0,1.0057,0;2.5798,7.2624,0;3.4416,7.7698,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5825,6.2624,0;4.3149,7.2721,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;3.4559,5.7647,0;2.6012,1.5124,0;4.3265,6.267,0;9.5282,5.2963,0;3.4585,4.7647,0;6.933,4.7817,0;3.5965,3.2651,0;5.1953,5.7719,0;6.0641,5.2768,0;2.5965,3.2624,0;8.665,4.7914,0;2.5939,4.2624,0;7.7962,5.2865,0;9.5226,6.2962,0;4.3259,4.267,0;6.9386,3.7817,0;11.7002,4.0585,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1454,7.51,0;3.438,8.2698,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.1506,6.0106,0;4.7458,7.5258,0;3.9064,1.258,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;5.4429,6.2063,0;4.9478,5.3375,0;5.8166,4.8424,0;6.3117,5.7112,0;2.0965,3.2611,0;8.6678,4.2914,0;2.1602,4.5112,0;7.7933,5.7865,0;
Duplicates	CHEMBL5196343
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196343.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196343.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196343.sdf