CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186722 (2528592)

Formula C₂₁H₁₈ClN₃O₂

MW 379.85

InChIKey DBVTYDIGVYXRHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.1824

PSA 57.01

MR 107.12

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.09756

PM7_Total_Energy_ev -4237.49578

PM7_Electronic_Energy_ev -35174.61968

PM7_Dipole_Debye 5.02582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 367.49

PM7_COSMO_Volue_cubic_ang 436.52

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.035448559002986

OPENEYE_Name ~{tert}-butyl 6-chloro-9-pyrimidin-2-yl-carbazole-1-carboxylate

SMILES c1cc2c3cc(ccc3n(c2c(c1)C(=O)OC(C)(C)C)c4ncccn4)Cl

Canonical_SMILES Clc1ccc2c(c1)c1cccc(c1n2c1ncccn1)C(=O)OC(C)(C)C

InChI 1/C21H18ClN3O2/c1-21(2,3)27-19(26)15-7-4-6-14-16-12-13(22)8-9-17(16)25(18(14)15)20-23-10-5-11-24-20/h4-12H,1-3H3

InChI_3D 1S/C21H18ClN3O2/c1-21(2,3)27-19(26)15-7-4-6-14-16-12-13(22)8-9-17(16)25(18(14)15)20-23-10-5-11-24-20/h4-12H,1-3H3

AuxInfo 1/0/N:18,19,20,1,6,2,3,5,4,8,9,7,15,10,12,11,13,14,17,16,21,27,22,23,24,25,26/E:(1,2,3)(10,11)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s6;s2;s7s10;d3;s4d11;d10s12;s5d7;;s12;;;;s18s19s20;s8d16;d9s16;s13s14s16;d17;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.3065,-.9587,0;1.2916,-1.175,0;;4.2719,.7349,0;4.9434,-.0258,0;2.4526,4.8769,0;3.631,-1.1862,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;3.2835,.528,0;1.6566,.5296,0;4.6229,-.9863,0;2.4642,2.872,0;.3754,1.6952,0;-1.2078,3.815,0;.0483,3.1653,0;-1.8575,2.5589,0;-.9046,2.8621,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;1.0491,2.4343,0;-.6014,1.9091,0;5.2851,-1.7356,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;5.4334,.0738,0;2.4498,5.3769,0;3.4721,-1.6603,0;3.7564,4.6312,0;1.156,4.619,0;-1.6843,3.6634,0;-.7313,3.9666,0;-1.3594,4.2915,0;-.1033,3.6417,0;.1999,2.6888,0;.5248,3.3168,0;-1.706,2.0824,0;-2.0091,3.0354,0;-2.334,2.4073,0;

Duplicates CHEMBL5186722

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186722.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186722.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186722.sdf

Formula	C₂₁H₁₈ClN₃O₂
MW	379.85
InChIKey	DBVTYDIGVYXRHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.1824
PSA	57.01
MR	107.12
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.09756
PM7_Total_Energy_ev	-4237.49578
PM7_Electronic_Energy_ev	-35174.61968
PM7_Dipole_Debye	5.02582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	367.49
PM7_COSMO_Volue_cubic_ang	436.52
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.035448559002986
OPENEYE_Name	~{tert}-butyl 6-chloro-9-pyrimidin-2-yl-carbazole-1-carboxylate
SMILES	c1cc2c3cc(ccc3n(c2c(c1)C(=O)OC(C)(C)C)c4ncccn4)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1cccc(c1n2c1ncccn1)C(=O)OC(C)(C)C
InChI	1/C21H18ClN3O2/c1-21(2,3)27-19(26)15-7-4-6-14-16-12-13(22)8-9-17(16)25(18(14)15)20-23-10-5-11-24-20/h4-12H,1-3H3
InChI_3D	1S/C21H18ClN3O2/c1-21(2,3)27-19(26)15-7-4-6-14-16-12-13(22)8-9-17(16)25(18(14)15)20-23-10-5-11-24-20/h4-12H,1-3H3
AuxInfo	1/0/N:18,19,20,1,6,2,3,5,4,8,9,7,15,10,12,11,13,14,17,16,21,27,22,23,24,25,26/E:(1,2,3)(10,11)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s6;s2;s7s10;d3;s4d11;d10s12;s5d7;;s12;;;;s18s19s20;s8d16;d9s16;s13s14s16;d17;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.3065,-.9587,0;1.2916,-1.175,0;;4.2719,.7349,0;4.9434,-.0258,0;2.4526,4.8769,0;3.631,-1.1862,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;3.2835,.528,0;1.6566,.5296,0;4.6229,-.9863,0;2.4642,2.872,0;.3754,1.6952,0;-1.2078,3.815,0;.0483,3.1653,0;-1.8575,2.5589,0;-.9046,2.8621,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;1.0491,2.4343,0;-.6014,1.9091,0;5.2851,-1.7356,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;5.4334,.0738,0;2.4498,5.3769,0;3.4721,-1.6603,0;3.7564,4.6312,0;1.156,4.619,0;-1.6843,3.6634,0;-.7313,3.9666,0;-1.3594,4.2915,0;-.1033,3.6417,0;.1999,2.6888,0;.5248,3.3168,0;-1.706,2.0824,0;-2.0091,3.0354,0;-2.334,2.4073,0;
Duplicates	CHEMBL5186722
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186722.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186722.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186722.sdf