CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189457 (2531531)

Formula C₂₃H₂₆ClN₃O₃

MW 427.93

InChIKey UBLBCQRYDFNHSB-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

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 4.6

logP 5.4624

PSA 83.36

MR 118.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.30731

PM7_Total_Energy_ev -4886.39721

PM7_Electronic_Energy_ev -39871.12098

PM7_Dipole_Debye 7.88087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 466.34

PM7_COSMO_Volue_cubic_ang 514.97

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.611547125585986

OPENEYE_Name ~{N}-[(4-chlorophenyl)methyl]-1-[7-(hydroxyamino)-7-oxo-heptyl]indole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2CCCCCCC(=O)NO)C(=O)NCc3ccc(cc3)Cl

Canonical_SMILES ONC(=O)CCCCCCn1cc(c2c1cccc2)C(=O)NCc1ccc(cc1)Cl

InChI 1/C23H26ClN3O3/c24-18-12-10-17(11-13-18)15-25-23(29)20-16-27(21-8-5-4-7-19(20)21)14-6-2-1-3-9-22(28)26-30/h4-5,7-8,10-13,16,30H,1-3,6,9,14-15H2,(H,25,29)(H,26,28)/f/h25-26H

InChI_3D 1S/C23H26ClN3O3/c24-18-12-10-17(11-13-18)15-25-23(29)20-16-27(21-8-5-4-7-19(20)21)14-6-2-1-3-9-22(28)26-30/h4-5,7-8,10-13,16,30H,1-3,6,9,14-15H2,(H,25,29)(H,26,28)

AuxInfo 1/1/N:20,21,19,1,2,22,3,6,18,4,5,7,8,23,17,9,12,14,10,11,13,16,15,30,25,26,24,28,27,29/E:(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;s11;;s12;s16;s18;s19;s20;s21;s22;s9s13s23;s15s17;s16;d15;d16;s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;5.5776,-3.5788,0;3.9275,-4.1149,0;.868,1.5138,0;5.8882,-4.5348,0;4.2381,-5.0709,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.5988,-3.3737,0;1.736,1.0058,0;5.22,-5.2857,0;3.0028,-1.2636,0;4.8568,7.9743,0;4.2899,-2.4226,0;4.5478,7.0233,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.1877,8.7175,0;2.3336,-2.0067,0;5.835,8.1822,0;4.4967,9.6685,0;5.529,-6.2368,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.9117,-3.2068,0;3.4386,-4.0102,0;.868,2.0138,0;6.3776,-4.6374,0;3.9024,-5.4415,0;3.7858,.5023,0;3.8143,-2.5771,0;4.7654,-2.2681,0;5.0234,6.8688,0;4.0723,7.1778,0;4.7144,5.9177,0;3.7633,6.2267,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3155,-1.1,0;3.6986,8.6135,0;4.1621,10.0401,0;

Duplicates CHEMBL5189457

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189457.sdf

Formula	C₂₃H₂₆ClN₃O₃
MW	427.93
InChIKey	UBLBCQRYDFNHSB-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
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	4.6
logP	5.4624
PSA	83.36
MR	118.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.30731
PM7_Total_Energy_ev	-4886.39721
PM7_Electronic_Energy_ev	-39871.12098
PM7_Dipole_Debye	7.88087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	466.34
PM7_COSMO_Volue_cubic_ang	514.97
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.611547125585986
OPENEYE_Name	~{N}-[(4-chlorophenyl)methyl]-1-[7-(hydroxyamino)-7-oxo-heptyl]indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2CCCCCCC(=O)NO)C(=O)NCc3ccc(cc3)Cl
Canonical_SMILES	ONC(=O)CCCCCCn1cc(c2c1cccc2)C(=O)NCc1ccc(cc1)Cl
InChI	1/C23H26ClN3O3/c24-18-12-10-17(11-13-18)15-25-23(29)20-16-27(21-8-5-4-7-19(20)21)14-6-2-1-3-9-22(28)26-30/h4-5,7-8,10-13,16,30H,1-3,6,9,14-15H2,(H,25,29)(H,26,28)/f/h25-26H
InChI_3D	1S/C23H26ClN3O3/c24-18-12-10-17(11-13-18)15-25-23(29)20-16-27(21-8-5-4-7-19(20)21)14-6-2-1-3-9-22(28)26-30/h4-5,7-8,10-13,16,30H,1-3,6,9,14-15H2,(H,25,29)(H,26,28)
AuxInfo	1/1/N:20,21,19,1,2,22,3,6,18,4,5,7,8,23,17,9,12,14,10,11,13,16,15,30,25,26,24,28,27,29/E:(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;s11;;s12;s16;s18;s19;s20;s21;s22;s9s13s23;s15s17;s16;d15;d16;s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;5.5776,-3.5788,0;3.9275,-4.1149,0;.868,1.5138,0;5.8882,-4.5348,0;4.2381,-5.0709,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.5988,-3.3737,0;1.736,1.0058,0;5.22,-5.2857,0;3.0028,-1.2636,0;4.8568,7.9743,0;4.2899,-2.4226,0;4.5478,7.0233,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.1877,8.7175,0;2.3336,-2.0067,0;5.835,8.1822,0;4.4967,9.6685,0;5.529,-6.2368,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.9117,-3.2068,0;3.4386,-4.0102,0;.868,2.0138,0;6.3776,-4.6374,0;3.9024,-5.4415,0;3.7858,.5023,0;3.8143,-2.5771,0;4.7654,-2.2681,0;5.0234,6.8688,0;4.0723,7.1778,0;4.7144,5.9177,0;3.7633,6.2267,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3155,-1.1,0;3.6986,8.6135,0;4.1621,10.0401,0;
Duplicates	CHEMBL5189457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189457.sdf