CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199112 (2542055)

Formula C₂₀H₁₈N₄O₂

MW 346.39

InChIKey NSVLVYSJYPLXSD-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.7415

PSA 82.27

MR 102.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.79736

PM7_Total_Energy_ev -4033.01235

PM7_Electronic_Energy_ev -34073.42324

PM7_Dipole_Debye 7.58209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 317.46

PM7_COSMO_Volue_cubic_ang 421.93

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.4758103653196546

OPENEYE_Name 2-(1~{H}-indol-3-yl)-~{N}-[(~{Z})-(5-methoxy-1~{H}-indol-3-yl)methyleneamino]acetamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)NN=Cc3c[nH]c4c3cc(cc4)OC

Canonical_SMILES COc1ccc2c(c1)c(/C=NNC(=O)Cc1c[nH]c3c1cccc3)c[nH]2

InChI 1/C20H18N4O2/c1-26-15-6-7-19-17(9-15)14(11-22-19)12-23-24-20(25)8-13-10-21-18-5-3-2-4-16(13)18/h2-7,9-12,21-22H,8H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H18N4O2/c1-26-15-6-7-19-17(9-15)14(11-22-19)12-23-24-20(25)8-13-10-21-18-5-3-2-4-16(13)18/h2-7,9-12,21-22H,8H2,1H3,(H,24,25)/b23-12-

AuxInfo 1/1/N:19,1,2,3,4,6,5,20,7,9,8,17,13,12,16,10,11,14,15,18,23,22,21,24,25,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8s11;d9s10;d4s10;s5d11;s6d7;s12;;;s13s18;w17;s8s15;s9s14;s18s21;d18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.4171,-7.4293,0;5.2851,-6.9213,0;4.4171,-5.4177,0;1.9993,-6.4178,0;3.2858,.5023,0;1.736,-.0012,0;3.5491,-5.9143,0;2.5913,-5.603,0;2.6938,-.3125,0;1.736,1.0058,0;3.5491,-6.9213,0;5.2851,-5.9155,0;2.2824,-4.6519,0;3.3117,-2.2146,0;6.149,-4.4143,0;3.0028,-1.2636,0;2.9515,-3.9088,0;2.5913,-7.2324,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;6.1504,-5.4143,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.4171,-7.9293,0;5.7189,-7.17,0;4.4174,-4.9177,0;1.4993,-6.4178,0;3.7858,.5023,0;1.7933,-4.548,0;5.649,-4.415,0;6.649,-4.4135,0;6.1483,-3.9143,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.4368,-7.7079,0;2.8483,1.7924,0;2.1535,-2.8538,0;

Duplicates CHEMBL5199112

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199112.sdf

Formula	C₂₀H₁₈N₄O₂
MW	346.39
InChIKey	NSVLVYSJYPLXSD-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.7415
PSA	82.27
MR	102.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.79736
PM7_Total_Energy_ev	-4033.01235
PM7_Electronic_Energy_ev	-34073.42324
PM7_Dipole_Debye	7.58209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	317.46
PM7_COSMO_Volue_cubic_ang	421.93
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.4758103653196546
OPENEYE_Name	2-(1~{H}-indol-3-yl)-~{N}-[(~{Z})-(5-methoxy-1~{H}-indol-3-yl)methyleneamino]acetamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NN=Cc3c[nH]c4c3cc(cc4)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=NNC(=O)Cc1c[nH]c3c1cccc3)c[nH]2
InChI	1/C20H18N4O2/c1-26-15-6-7-19-17(9-15)14(11-22-19)12-23-24-20(25)8-13-10-21-18-5-3-2-4-16(13)18/h2-7,9-12,21-22H,8H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H18N4O2/c1-26-15-6-7-19-17(9-15)14(11-22-19)12-23-24-20(25)8-13-10-21-18-5-3-2-4-16(13)18/h2-7,9-12,21-22H,8H2,1H3,(H,24,25)/b23-12-
AuxInfo	1/1/N:19,1,2,3,4,6,5,20,7,9,8,17,13,12,16,10,11,14,15,18,23,22,21,24,25,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8s11;d9s10;d4s10;s5d11;s6d7;s12;;;s13s18;w17;s8s15;s9s14;s18s21;d18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.4171,-7.4293,0;5.2851,-6.9213,0;4.4171,-5.4177,0;1.9993,-6.4178,0;3.2858,.5023,0;1.736,-.0012,0;3.5491,-5.9143,0;2.5913,-5.603,0;2.6938,-.3125,0;1.736,1.0058,0;3.5491,-6.9213,0;5.2851,-5.9155,0;2.2824,-4.6519,0;3.3117,-2.2146,0;6.149,-4.4143,0;3.0028,-1.2636,0;2.9515,-3.9088,0;2.5913,-7.2324,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;6.1504,-5.4143,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.4171,-7.9293,0;5.7189,-7.17,0;4.4174,-4.9177,0;1.4993,-6.4178,0;3.7858,.5023,0;1.7933,-4.548,0;5.649,-4.415,0;6.649,-4.4135,0;6.1483,-3.9143,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.4368,-7.7079,0;2.8483,1.7924,0;2.1535,-2.8538,0;
Duplicates	CHEMBL5199112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199112.sdf