CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06169 (5688)

Formula C₂₂H₁₆ClN₃O₂

MW 389.84

InChIKey SOLIIYNRSAWTSQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.6324

PSA 63.99

MR 109.713

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.21866

PM7_Total_Energy_ev -4333.12895

PM7_Electronic_Energy_ev -33351.55754

PM7_Dipole_Debye 5.38274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 394.43

PM7_COSMO_Volue_cubic_ang 443.67

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.183585166224245

OPENEYE_Name 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-~{N}-(4-pyridyl)acetamide

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3)Cl)C(=O)C(=O)Nc4ccncc4

Canonical_SMILES Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccncc1

InChI 1/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)/f/h25H

InChI_3D 1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,22,13,16,19,18,14,15,17,20,21,28,23,25,24,26,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d9;s10;;d3;d13s14;s4d5;d6s14;s9d10;s7d8;s15;s20;s16;s11d12;s13s17s22;s18s21;d20;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;5.935,-1.8855,0;5.5742,-3.5826,0;6.9183,-2.0945,0;6.5575,-3.7916,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;5.268,-2.6306,0;3.933,5.131,0;3.0028,-1.2636,0;3.9809,-1.4715,0;3.0028,2.268,0;7.2345,-3.0486,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.3336,-2.0067,0;4.6501,-.7284,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;5.7799,-1.4102,0;5.2391,-3.9536,0;7.2518,-1.722,0;6.7105,-4.2676,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;3.9553,-2.7942,0;

Duplicates DB06169

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06169.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06169.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06169.sdf

Formula	C₂₂H₁₆ClN₃O₂
MW	389.84
InChIKey	SOLIIYNRSAWTSQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.6324
PSA	63.99
MR	109.713
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.21866
PM7_Total_Energy_ev	-4333.12895
PM7_Electronic_Energy_ev	-33351.55754
PM7_Dipole_Debye	5.38274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	394.43
PM7_COSMO_Volue_cubic_ang	443.67
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.183585166224245
OPENEYE_Name	2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-~{N}-(4-pyridyl)acetamide
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3)Cl)C(=O)C(=O)Nc4ccncc4
Canonical_SMILES	Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccncc1
InChI	1/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)/f/h25H
InChI_3D	1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,22,13,16,19,18,14,15,17,20,21,28,23,25,24,26,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d9;s10;;d3;d13s14;s4d5;d6s14;s9d10;s7d8;s15;s20;s16;s11d12;s13s17s22;s18s21;d20;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;5.935,-1.8855,0;5.5742,-3.5826,0;6.9183,-2.0945,0;6.5575,-3.7916,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;5.268,-2.6306,0;3.933,5.131,0;3.0028,-1.2636,0;3.9809,-1.4715,0;3.0028,2.268,0;7.2345,-3.0486,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.3336,-2.0067,0;4.6501,-.7284,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;5.7799,-1.4102,0;5.2391,-3.9536,0;7.2518,-1.722,0;6.7105,-4.2676,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;3.9553,-2.7942,0;
Duplicates	DB06169
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06169.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06169.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06169.sdf