CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111030 (11958)

Formula C₂₂H₂₁ClN₄O₂

MW 408.89

InChIKey FJYMKPSNPVCHLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

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 3.36

logP 3.8184

PSA 69.37

MR 116.13

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.70986

PM7_Total_Energy_ev -4586.90048

PM7_Electronic_Energy_ev -39530.02375

PM7_Dipole_Debye 2.58975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 407.16

PM7_COSMO_Volue_cubic_ang 471.71

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.126368700012695

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

SMILES c1ccnc(c1)C2=NC(c3nc(c(n3-c4c2cc(cc4)Cl)C)C)CCC(=O)OC

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(n3c1nc(c3C)C)ccc(c2)Cl

InChI 1/C22H21ClN4O2/c1-13-14(2)27-19-9-7-15(23)12-16(19)21(17-6-4-5-11-24-17)26-18(22(27)25-13)8-10-20(28)29-3/h4-7,9,11-12,18H,8,10H2,1-3H3

InChI_3D 1S/C22H21ClN4O2/c1-13-14(2)27-19-9-7-15(23)12-16(19)21(17-6-4-5-11-24-17)26-18(22(27)25-13)8-10-20(28)29-3/h4-7,9,11-12,18H,8,10H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:18,19,20,1,2,5,4,22,3,21,7,6,12,13,10,8,11,17,9,16,15,14,29,23,24,25,26,27,28/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;d12;;s8s11;;s14;s12;s13;;s16;s17s21;d7s11;s12d14;d15s17;s9s13s14;d16;s16s20;s10;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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;1.6632,2.9976,0;2.3983,3.6756,0;.4889,4.2707,0;.8675,1.5027,0;4.9703,3.8553,0;4.058,4.2648,0;3.8841,2.6561,0;1.735,2.0001,0;6.4812,1.2704,0;3.516,1.7263,0;6.4884,4.7259,0;3.8529,5.2435,0;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;3.5519,1.2276,0;6.2397,5.1596,0;6.7372,4.2921,0;6.9222,4.9746,0;3.3636,5.141,0;4.3423,5.346,0;3.7504,5.7329,0;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 CHEMBL111030

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111030.sdf

Formula	C₂₂H₂₁ClN₄O₂
MW	408.89
InChIKey	FJYMKPSNPVCHLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
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	3.36
logP	3.8184
PSA	69.37
MR	116.13
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.70986
PM7_Total_Energy_ev	-4586.90048
PM7_Electronic_Energy_ev	-39530.02375
PM7_Dipole_Debye	2.58975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	407.16
PM7_COSMO_Volue_cubic_ang	471.71
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.126368700012695
OPENEYE_Name	methyl 3-[(4~{S})-8-chloro-1,2-dimethyl-6-(2-pyridyl)-4~{H}-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
SMILES	c1ccnc(c1)C2=NC(c3nc(c(n3-c4c2cc(cc4)Cl)C)C)CCC(=O)OC
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(n3c1nc(c3C)C)ccc(c2)Cl
InChI	1/C22H21ClN4O2/c1-13-14(2)27-19-9-7-15(23)12-16(19)21(17-6-4-5-11-24-17)26-18(22(27)25-13)8-10-20(28)29-3/h4-7,9,11-12,18H,8,10H2,1-3H3
InChI_3D	1S/C22H21ClN4O2/c1-13-14(2)27-19-9-7-15(23)12-16(19)21(17-6-4-5-11-24-17)26-18(22(27)25-13)8-10-20(28)29-3/h4-7,9,11-12,18H,8,10H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:18,19,20,1,2,5,4,22,3,21,7,6,12,13,10,8,11,17,9,16,15,14,29,23,24,25,26,27,28/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;d12;;s8s11;;s14;s12;s13;;s16;s17s21;d7s11;s12d14;d15s17;s9s13s14;d16;s16s20;s10;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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;1.6632,2.9976,0;2.3983,3.6756,0;.4889,4.2707,0;.8675,1.5027,0;4.9703,3.8553,0;4.058,4.2648,0;3.8841,2.6561,0;1.735,2.0001,0;6.4812,1.2704,0;3.516,1.7263,0;6.4884,4.7259,0;3.8529,5.2435,0;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;3.5519,1.2276,0;6.2397,5.1596,0;6.7372,4.2921,0;6.9222,4.9746,0;3.3636,5.141,0;4.3423,5.346,0;3.7504,5.7329,0;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	CHEMBL111030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111030.sdf