CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196473 (2539262)

Formula C₂₄H₂₄ClN₃O₃

MW 437.93

InChIKey IRWSRKWBUUKRBC-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

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 3.87

logP 4.8223

PSA 87.3

MR 121.232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.71347

PM7_Total_Energy_ev -4983.07127

PM7_Electronic_Energy_ev -46016.29963

PM7_Dipole_Debye 3.73909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 399.32

PM7_COSMO_Volue_cubic_ang 524.83

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.7994811841604266

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

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCl

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

InChI 1/C24H24ClN3O3/c1-16(19-12-6-9-17-7-2-4-10-20(17)19)26-24(31)21-11-5-3-8-18(21)13-14-22(29)27-28-23(30)15-25/h2-12,16H,13-15H2,1H3,(H,26,31)(H,27,29)(H,28,30)/f/h26-28H

InChI_3D 1S/C24H24ClN3O3/c1-16(19-12-6-9-17-7-2-4-10-20(17)19)26-24(31)21-11-5-3-8-18(21)13-14-22(29)27-28-23(30)15-25/h2-12,16H,13-15H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t16-/m1/s1

AuxInfo 1/1/N:20,1,4,2,3,5,6,10,8,7,9,11,21,22,23,24,12,16,15,13,14,18,19,17,31,25,26,27,29,30,28/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d11s13;d10s14;s14;;;;s16;s18s21;s19;s15s20;s17s24;s18;s19s26;d17;d18;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:;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;3.4585,4.7647,0;6.933,4.7817,0;8.6537,6.7914,0;3.5965,3.2651,0;5.1953,5.7719,0;6.0641,5.2768,0;8.6481,7.7914,0;2.5965,3.2624,0;2.5939,4.2624,0;7.7962,5.2865,0;7.7905,6.2865,0;4.3259,4.267,0;6.9386,3.7817,0;9.5226,6.2962,0;8.6425,8.7913,0;-.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;8.1481,7.7885,0;9.1481,7.7942,0;2.0965,3.2611,0;2.1602,4.5112,0;8.2306,5.039,0;7.3561,6.5341,0;

Duplicates CHEMBL5196473

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196473.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196473.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196473.sdf

Formula	C₂₄H₂₄ClN₃O₃
MW	437.93
InChIKey	IRWSRKWBUUKRBC-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
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	3.87
logP	4.8223
PSA	87.3
MR	121.232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.71347
PM7_Total_Energy_ev	-4983.07127
PM7_Electronic_Energy_ev	-46016.29963
PM7_Dipole_Debye	3.73909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	399.32
PM7_COSMO_Volue_cubic_ang	524.83
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.7994811841604266
OPENEYE_Name	2-[3-[2-(2-chloroacetyl)hydrazino]-3-oxo-propyl]-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCl
Canonical_SMILES	ClCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@@H](c1cccc2c1cccc2)C
InChI	1/C24H24ClN3O3/c1-16(19-12-6-9-17-7-2-4-10-20(17)19)26-24(31)21-11-5-3-8-18(21)13-14-22(29)27-28-23(30)15-25/h2-12,16H,13-15H2,1H3,(H,26,31)(H,27,29)(H,28,30)/f/h26-28H
InChI_3D	1S/C24H24ClN3O3/c1-16(19-12-6-9-17-7-2-4-10-20(17)19)26-24(31)21-11-5-3-8-18(21)13-14-22(29)27-28-23(30)15-25/h2-12,16H,13-15H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t16-/m1/s1
AuxInfo	1/1/N:20,1,4,2,3,5,6,10,8,7,9,11,21,22,23,24,12,16,15,13,14,18,19,17,31,25,26,27,29,30,28/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d11s13;d10s14;s14;;;;s16;s18s21;s19;s15s20;s17s24;s18;s19s26;d17;d18;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:;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;3.4585,4.7647,0;6.933,4.7817,0;8.6537,6.7914,0;3.5965,3.2651,0;5.1953,5.7719,0;6.0641,5.2768,0;8.6481,7.7914,0;2.5965,3.2624,0;2.5939,4.2624,0;7.7962,5.2865,0;7.7905,6.2865,0;4.3259,4.267,0;6.9386,3.7817,0;9.5226,6.2962,0;8.6425,8.7913,0;-.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;8.1481,7.7885,0;9.1481,7.7942,0;2.0965,3.2611,0;2.1602,4.5112,0;8.2306,5.039,0;7.3561,6.5341,0;
Duplicates	CHEMBL5196473
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196473.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196473.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196473.sdf