CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06741 (6070)

Formula C₁₈H₁₂Cl₂N₂O₃

MW 375.21

InChIKey WZBNEZWCNKUOSM-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 4.8978

PSA 82.19

MR 99.2027

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.63102

PM7_Total_Energy_ev -4164.50005

PM7_Electronic_Energy_ev -29091.41215

PM7_Dipole_Debye 5.92245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 359.16

PM7_COSMO_Volue_cubic_ang 398.01

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 3.8842051488053655

OPENEYE_Name 3-[(~{E})-3-anilino-3-oxo-prop-1-enyl]-4,6-dichloro-1~{H}-indole-2-carboxylic acid

SMILES c1ccc(cc1)NC(=O)C=Cc2c3c(cc(cc3Cl)Cl)[nH]c2C(=O)O

Canonical_SMILES O=C(Nc1ccccc1)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O

InChI 1/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+

AuxInfo 1/1/N:1,2,3,4,5,15,16,7,6,12,11,9,13,10,18,8,14,17,24,25,20,19,22,21,23/E:(2,3)(4,5)(24,25)/F:1,2,3,4,5,15,16,7,6,12,11,9,13,10,18,8,14,17,24,25,20,19,22,23,21/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s8;d6s8;d4s5;s6d7;s7d8;d9;s9;w15;s14;s16;s10s14;s11s18;d17;d18;s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s19;s20;s23;/rC:2.9035,-6.564,0;3.5749,-5.8228,0;1.9248,-6.3588,0;3.2643,-4.8668,0;1.6142,-5.4028,0;.868,1.5138,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2824,-4.6519,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.0028,-1.2636,0;2.3336,-2.0067,0;4.2858,.5024,0;2.6426,-2.9578,0;2.6938,1.3169,0;1.9734,-3.7009,0;4.7859,-.3636,0;3.6207,-3.1657,0;4.7858,1.3684,0;-.8675,1.5032,0;.8675,-1.4978,0;3.058,-7.0395,0;4.0638,-5.9275,0;1.5907,-6.7309,0;3.6,-4.4962,0;1.1248,-5.3003,0;.868,2.0138,0;-.4327,-.2506,0;3.4918,-1.3676,0;1.8445,-1.9027,0;2.8483,1.7924,0;1.4843,-3.5969,0;5.2858,1.3684,0;

Duplicates DB06741

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06741.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06741.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06741.sdf

Formula	C₁₈H₁₂Cl₂N₂O₃
MW	375.21
InChIKey	WZBNEZWCNKUOSM-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	4.8978
PSA	82.19
MR	99.2027
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.63102
PM7_Total_Energy_ev	-4164.50005
PM7_Electronic_Energy_ev	-29091.41215
PM7_Dipole_Debye	5.92245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	359.16
PM7_COSMO_Volue_cubic_ang	398.01
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	3.8842051488053655
OPENEYE_Name	3-[(~{E})-3-anilino-3-oxo-prop-1-enyl]-4,6-dichloro-1~{H}-indole-2-carboxylic acid
SMILES	c1ccc(cc1)NC(=O)C=Cc2c3c(cc(cc3Cl)Cl)[nH]c2C(=O)O
Canonical_SMILES	O=C(Nc1ccccc1)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O
InChI	1/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+
AuxInfo	1/1/N:1,2,3,4,5,15,16,7,6,12,11,9,13,10,18,8,14,17,24,25,20,19,22,21,23/E:(2,3)(4,5)(24,25)/F:1,2,3,4,5,15,16,7,6,12,11,9,13,10,18,8,14,17,24,25,20,19,22,23,21/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s8;d6s8;d4s5;s6d7;s7d8;d9;s9;w15;s14;s16;s10s14;s11s18;d17;d18;s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s19;s20;s23;/rC:2.9035,-6.564,0;3.5749,-5.8228,0;1.9248,-6.3588,0;3.2643,-4.8668,0;1.6142,-5.4028,0;.868,1.5138,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2824,-4.6519,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.0028,-1.2636,0;2.3336,-2.0067,0;4.2858,.5024,0;2.6426,-2.9578,0;2.6938,1.3169,0;1.9734,-3.7009,0;4.7859,-.3636,0;3.6207,-3.1657,0;4.7858,1.3684,0;-.8675,1.5032,0;.8675,-1.4978,0;3.058,-7.0395,0;4.0638,-5.9275,0;1.5907,-6.7309,0;3.6,-4.4962,0;1.1248,-5.3003,0;.868,2.0138,0;-.4327,-.2506,0;3.4918,-1.3676,0;1.8445,-1.9027,0;2.8483,1.7924,0;1.4843,-3.5969,0;5.2858,1.3684,0;
Duplicates	DB06741
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06741.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06741.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06741.sdf