CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111056 (11990)

Formula C₂₀H₁₇ClN₄O₂

MW 380.83

InChIKey ZJGOOUMHKXGWSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.2016

PSA 69.37

MR 106.198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.64405

PM7_Total_Energy_ev -4286.63195

PM7_Electronic_Energy_ev -34113.65694

PM7_Dipole_Debye 4.53463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 379.82

PM7_COSMO_Volue_cubic_ang 429.36

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.2935

PM7_Electronigativity_ev 5.2935

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.408483426590439

OPENEYE_Name methyl 3-[(4~{S})-8-chloro-6-(2-pyridyl)-4~{H}-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

SMILES c1ccnc(c1)C2=NC(c3nccn3-c4c2cc(cc4)Cl)CCC(=O)OC

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(n3c1ncc3)ccc(c2)Cl

InChI 1/C20H17ClN4O2/c1-27-18(26)8-6-16-20-23-10-11-25(20)17-7-5-13(21)12-14(17)19(24-16)15-4-2-3-9-22-15/h2-5,7,9-12,16H,6,8H2,1H3

InChI_3D 1S/C20H17ClN4O2/c1-27-18(26)8-6-16-20-23-10-11-25(20)17-7-5-13(21)12-14(17)19(24-16)15-4-2-3-9-22-15/h2-5,7,9-12,16H,6,8H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:18,1,2,5,4,20,3,19,7,8,9,6,12,10,13,17,11,16,15,14,27,21,22,23,24,25,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;d8;s6;s3d10;s4d6;d5;;s10s13;;s14;;s16;s17s19;d7s13;s8d14;d15s17;s9s11s14;d16;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;2.1786,4.6511,0;1.2239,4.9487,0;.8675,.4975,0;.7085,3.2951,0;-.8675,1.5027,0;4.9703,3.8553,0;4.058,4.2648,0;1.6632,2.9976,0;2.3983,3.6756,0;.4889,4.2707,0;.8675,1.5027,0;3.8841,2.6561,0;1.735,2.0001,0;6.4812,1.2704,0;3.516,1.7263,0;7.8321,.1865,0;5.4928,1.4224,0;4.5044,1.5744,0;0,2.0104,0;4.8629,2.8611,0;2.5596,1.4344,0;3.3867,3.5236,0;7.107,2.0504,0;6.8438,.3385,0;-.4658,4.5683,0;0,-.5,0;-1.3001,.2469,0;2.5461,4.9902,0;1.1141,5.4365,0;1.3001,.2469,0;.341,2.9561,0;-1.3012,1.7514,0;5.4041,4.1041,0;3.9555,4.7542,0;3.5519,1.2276,0;7.7562,-.3077,0;7.9081,.6807,0;8.3263,.1106,0;5.4168,.9282,0;5.5688,1.9166,0;4.5804,2.0686,0;4.4284,1.0802,0;

Duplicates CHEMBL111056

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111056.sdf

Formula	C₂₀H₁₇ClN₄O₂
MW	380.83
InChIKey	ZJGOOUMHKXGWSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.2016
PSA	69.37
MR	106.198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.64405
PM7_Total_Energy_ev	-4286.63195
PM7_Electronic_Energy_ev	-34113.65694
PM7_Dipole_Debye	4.53463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	379.82
PM7_COSMO_Volue_cubic_ang	429.36
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.2935
PM7_Electronigativity_ev	5.2935
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.408483426590439
OPENEYE_Name	methyl 3-[(4~{S})-8-chloro-6-(2-pyridyl)-4~{H}-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
SMILES	c1ccnc(c1)C2=NC(c3nccn3-c4c2cc(cc4)Cl)CCC(=O)OC
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(n3c1ncc3)ccc(c2)Cl
InChI	1/C20H17ClN4O2/c1-27-18(26)8-6-16-20-23-10-11-25(20)17-7-5-13(21)12-14(17)19(24-16)15-4-2-3-9-22-15/h2-5,7,9-12,16H,6,8H2,1H3
InChI_3D	1S/C20H17ClN4O2/c1-27-18(26)8-6-16-20-23-10-11-25(20)17-7-5-13(21)12-14(17)19(24-16)15-4-2-3-9-22-15/h2-5,7,9-12,16H,6,8H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:18,1,2,5,4,20,3,19,7,8,9,6,12,10,13,17,11,16,15,14,27,21,22,23,24,25,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;d8;s6;s3d10;s4d6;d5;;s10s13;;s14;;s16;s17s19;d7s13;s8d14;d15s17;s9s11s14;d16;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;2.1786,4.6511,0;1.2239,4.9487,0;.8675,.4975,0;.7085,3.2951,0;-.8675,1.5027,0;4.9703,3.8553,0;4.058,4.2648,0;1.6632,2.9976,0;2.3983,3.6756,0;.4889,4.2707,0;.8675,1.5027,0;3.8841,2.6561,0;1.735,2.0001,0;6.4812,1.2704,0;3.516,1.7263,0;7.8321,.1865,0;5.4928,1.4224,0;4.5044,1.5744,0;0,2.0104,0;4.8629,2.8611,0;2.5596,1.4344,0;3.3867,3.5236,0;7.107,2.0504,0;6.8438,.3385,0;-.4658,4.5683,0;0,-.5,0;-1.3001,.2469,0;2.5461,4.9902,0;1.1141,5.4365,0;1.3001,.2469,0;.341,2.9561,0;-1.3012,1.7514,0;5.4041,4.1041,0;3.9555,4.7542,0;3.5519,1.2276,0;7.7562,-.3077,0;7.9081,.6807,0;8.3263,.1106,0;5.4168,.9282,0;5.5688,1.9166,0;4.5804,2.0686,0;4.4284,1.0802,0;
Duplicates	CHEMBL111056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111056.sdf