CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196258 (2539027)

Formula C₂₁H₁₅N₃O₂

MW 341.37

InChIKey CKXWMAVCKHNJRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.651

PSA 70.77

MR 102.172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.07683

PM7_Total_Energy_ev -3929.65216

PM7_Electronic_Energy_ev -30385.88605

PM7_Dipole_Debye 5.27966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 351.02

PM7_COSMO_Volue_cubic_ang 385.76

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.76048001173862

OPENEYE_Name methyl 1-(1~{H}-indol-3-yl)-9~{H}-pyrido[3,4-b]indole-3-carboxylate

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4c[nH]c5c4cccc5)C(=O)OC

Canonical_SMILES COC(=O)c1nc(c2c[nH]c3c2cccc3)c2c(c1)c1ccccc1[nH]2

InChI 1/C21H15N3O2/c1-26-21(25)18-10-14-12-6-3-5-9-17(12)23-19(14)20(24-18)15-11-22-16-8-4-2-7-13(15)16/h2-11,22-23H,1H3

InChI_3D 1S/C21H15N3O2/c1-26-21(25)18-10-14-12-6-3-5-9-17(12)23-19(14)20(24-18)15-11-22-16-8-4-2-7-13(15)16/h2-11,22-23H,1H3

AuxInfo 1/0/N:21,2,1,4,3,5,6,8,7,9,10,11,12,13,14,16,15,19,17,18,20,23,24,22,25,26/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s9;s19;;s18d19;s10s16;s15s17;d20;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;s24;/rC:;6.9507,2.97,0;-.3143,.9606,0;6.95,3.9758,0;.9816,-.2059,0;6.083,2.4716,0;.3605,1.7075,0;6.0817,4.4832,0;3.3258,-.2052,0;3.6645,3.4702,0;1.6513,.5386,0;5.2147,2.9677,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;5.214,3.9747,0;2.9705,1.497,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;5.3373,-2.4367,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;7.3835,2.7196,0;-.8034,1.0645,0;7.3836,4.2248,0;1.1369,-.6812,0;6.0836,1.9716,0;.2068,2.1833,0;6.0814,4.9832,0;3.1701,-.6803,0;3.1645,3.4699,0;4.9655,-2.771,0;5.6716,-2.8084,0;5.709,-2.1023,0;4.1012,4.7606,0;2.1548,2.5893,0;

Duplicates CHEMBL5196258

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196258.sdf

Formula	C₂₁H₁₅N₃O₂
MW	341.37
InChIKey	CKXWMAVCKHNJRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.651
PSA	70.77
MR	102.172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.07683
PM7_Total_Energy_ev	-3929.65216
PM7_Electronic_Energy_ev	-30385.88605
PM7_Dipole_Debye	5.27966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	351.02
PM7_COSMO_Volue_cubic_ang	385.76
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.76048001173862
OPENEYE_Name	methyl 1-(1~{H}-indol-3-yl)-9~{H}-pyrido[3,4-b]indole-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4c[nH]c5c4cccc5)C(=O)OC
Canonical_SMILES	COC(=O)c1nc(c2c[nH]c3c2cccc3)c2c(c1)c1ccccc1[nH]2
InChI	1/C21H15N3O2/c1-26-21(25)18-10-14-12-6-3-5-9-17(12)23-19(14)20(24-18)15-11-22-16-8-4-2-7-13(15)16/h2-11,22-23H,1H3
InChI_3D	1S/C21H15N3O2/c1-26-21(25)18-10-14-12-6-3-5-9-17(12)23-19(14)20(24-18)15-11-22-16-8-4-2-7-13(15)16/h2-11,22-23H,1H3
AuxInfo	1/0/N:21,2,1,4,3,5,6,8,7,9,10,11,12,13,14,16,15,19,17,18,20,23,24,22,25,26/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s9;s19;;s18d19;s10s16;s15s17;d20;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;s24;/rC:;6.9507,2.97,0;-.3143,.9606,0;6.95,3.9758,0;.9816,-.2059,0;6.083,2.4716,0;.3605,1.7075,0;6.0817,4.4832,0;3.3258,-.2052,0;3.6645,3.4702,0;1.6513,.5386,0;5.2147,2.9677,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;5.214,3.9747,0;2.9705,1.497,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;5.3373,-2.4367,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;7.3835,2.7196,0;-.8034,1.0645,0;7.3836,4.2248,0;1.1369,-.6812,0;6.0836,1.9716,0;.2068,2.1833,0;6.0814,4.9832,0;3.1701,-.6803,0;3.1645,3.4699,0;4.9655,-2.771,0;5.6716,-2.8084,0;5.709,-2.1023,0;4.1012,4.7606,0;2.1548,2.5893,0;
Duplicates	CHEMBL5196258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196258.sdf