CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183392 (98208)

Formula C₁₈H₁₆Cl₂N₂O

MW 347.24

InChIKey RHEPZFAYAHRRQZ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.358

PSA 44.89

MR 95.5749

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.54723

PM7_Total_Energy_ev -3628.48663

PM7_Electronic_Energy_ev -25819.28188

PM7_Dipole_Debye 2.16698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 357.09

PM7_COSMO_Volue_cubic_ang 396.39

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.8198263054747756

OPENEYE_Name ~{N}-[(2,5-dichlorophenyl)methyl]-5-ethyl-1~{H}-indole-2-carboxamide

SMILES c1cc2c(cc1CC)cc([nH]2)C(=O)NCc3cc(ccc3Cl)Cl

Canonical_SMILES CCc1ccc2c(c1)cc([nH]2)C(=O)NCc1cc(Cl)ccc1Cl

InChI 1/C18H16Cl2N2O/c1-2-11-3-6-16-12(7-11)9-17(22-16)18(23)21-10-13-8-14(19)4-5-15(13)20/h3-9,22H,2,10H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H16Cl2N2O/c1-2-11-3-6-16-12(7-11)9-17(22-16)18(23)21-10-13-8-14(19)4-5-15(13)20/h3-9,22H,2,10H2,1H3,(H,21,23)

AuxInfo 1/1/N:16,17,1,3,4,2,5,7,6,18,9,8,10,12,13,11,14,15,22,23,20,19,21/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s1d5;s7;s2d8;s3d7;s4d10;d6;s14;;s9s16;s10;s11s14;s15s18;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;8.7909,1.3776,0;8.2909,.5056,0;.868,-.4978,0;2.6938,-.3125,0;7.2857,2.2406,0;1.736,-.0012,0;;6.7857,1.3685,0;1.736,1.0058,0;8.2858,2.2407,0;7.2858,.4966,0;3.2858,.5023,0;4.2858,.5024,0;-1.7306,-1.0025,0;-.8653,-.5013,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;8.7832,3.1082,0;6.7884,-.3709,0;-.4337,1.2545,0;.868,2.0138,0;9.2909,1.3798,0;8.5435,.074,0;.8677,-.9978,0;2.8483,-.788,0;7.0351,2.6732,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates ChEBI183392

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183392.sdf

Formula	C₁₈H₁₆Cl₂N₂O
MW	347.24
InChIKey	RHEPZFAYAHRRQZ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.358
PSA	44.89
MR	95.5749
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.54723
PM7_Total_Energy_ev	-3628.48663
PM7_Electronic_Energy_ev	-25819.28188
PM7_Dipole_Debye	2.16698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	357.09
PM7_COSMO_Volue_cubic_ang	396.39
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.8198263054747756
OPENEYE_Name	~{N}-[(2,5-dichlorophenyl)methyl]-5-ethyl-1~{H}-indole-2-carboxamide
SMILES	c1cc2c(cc1CC)cc([nH]2)C(=O)NCc3cc(ccc3Cl)Cl
Canonical_SMILES	CCc1ccc2c(c1)cc([nH]2)C(=O)NCc1cc(Cl)ccc1Cl
InChI	1/C18H16Cl2N2O/c1-2-11-3-6-16-12(7-11)9-17(22-16)18(23)21-10-13-8-14(19)4-5-15(13)20/h3-9,22H,2,10H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H16Cl2N2O/c1-2-11-3-6-16-12(7-11)9-17(22-16)18(23)21-10-13-8-14(19)4-5-15(13)20/h3-9,22H,2,10H2,1H3,(H,21,23)
AuxInfo	1/1/N:16,17,1,3,4,2,5,7,6,18,9,8,10,12,13,11,14,15,22,23,20,19,21/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5s6;s1d5;s7;s2d8;s3d7;s4d10;d6;s14;;s9s16;s10;s11s14;s15s18;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;8.7909,1.3776,0;8.2909,.5056,0;.868,-.4978,0;2.6938,-.3125,0;7.2857,2.2406,0;1.736,-.0012,0;;6.7857,1.3685,0;1.736,1.0058,0;8.2858,2.2407,0;7.2858,.4966,0;3.2858,.5023,0;4.2858,.5024,0;-1.7306,-1.0025,0;-.8653,-.5013,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;8.7832,3.1082,0;6.7884,-.3709,0;-.4337,1.2545,0;.868,2.0138,0;9.2909,1.3798,0;8.5435,.074,0;.8677,-.9978,0;2.8483,-.788,0;7.0351,2.6732,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	ChEBI183392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183392.sdf