CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199468 (2542438)

Formula C₂₀H₁₇ClN₄O₃

MW 396.83

InChIKey JJQSTQFESMZZPN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.5539

PSA 82.03

MR 108.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.17899

PM7_Total_Energy_ev -4581.42449

PM7_Electronic_Energy_ev -37388.33965

PM7_Dipole_Debye 4.3095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 376.18

PM7_COSMO_Volue_cubic_ang 440.01

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 3.2194306716735155

OPENEYE_Name 3-chloro-5-[(3,4-dimethoxyphenyl)methyl]-11~{H}-pyrimido[5,4-b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)N(c3c(cnc(n3)Cl)N2)Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)Cn1c2nc(Cl)ncc2[nH]c2c(c1=O)cccc2

InChI 1/C20H17ClN4O3/c1-27-16-8-7-12(9-17(16)28-2)11-25-18-15(10-22-20(21)24-18)23-14-6-4-3-5-13(14)19(25)26/h3-10,23H,11H2,1-2H3

InChI_3D 1S/C20H17ClN4O3/c1-27-16-8-7-12(9-17(16)28-2)11-25-18-15(10-22-20(21)24-18)23-14-6-4-3-5-13(14)19(25)26/h3-10,23H,11H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,5,4,6,7,8,20,10,9,11,12,13,14,15,17,16,28,21,23,22,24,25,26,27/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;d8;s6;s7d13;s12;;s9;;;s10;s8d16;d15s16;s11s12;s15s17s20;d17;s13s18;s14s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-3.6428,3.7786,0;-1.1671,-1.29,0;-4.0746,4.6806,0;-5.2058,3.025,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-4.2033,2.9504,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.077,4.7552,0;-5.6477,3.9278,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-6.5058,5.7344,0;-7.2078,3.1754,0;-3.7677,2.0503,0;-5.4299,-1.0265,0;-4.9235,.647,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-1.8947,2.0529,0;-5.5087,5.6572,0;-6.6449,4.002,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-3.1442,3.7415,0;-1.2723,-1.7788,0;-3.7926,5.0935,0;-5.486,2.6109,0;-4.3458,-1.8072,0;-6.5443,5.2359,0;-6.4672,6.2329,0;-7.0043,5.7729,0;-6.7946,2.894,0;-7.6211,3.4569,0;-7.4893,2.7622,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-2.8144,-1.5582,0;

Duplicates CHEMBL5199468

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199468.sdf

Formula	C₂₀H₁₇ClN₄O₃
MW	396.83
InChIKey	JJQSTQFESMZZPN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.5539
PSA	82.03
MR	108.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.17899
PM7_Total_Energy_ev	-4581.42449
PM7_Electronic_Energy_ev	-37388.33965
PM7_Dipole_Debye	4.3095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	376.18
PM7_COSMO_Volue_cubic_ang	440.01
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	3.2194306716735155
OPENEYE_Name	3-chloro-5-[(3,4-dimethoxyphenyl)methyl]-11~{H}-pyrimido[5,4-b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3c(cnc(n3)Cl)N2)Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)Cn1c2nc(Cl)ncc2[nH]c2c(c1=O)cccc2
InChI	1/C20H17ClN4O3/c1-27-16-8-7-12(9-17(16)28-2)11-25-18-15(10-22-20(21)24-18)23-14-6-4-3-5-13(14)19(25)26/h3-10,23H,11H2,1-2H3
InChI_3D	1S/C20H17ClN4O3/c1-27-16-8-7-12(9-17(16)28-2)11-25-18-15(10-22-20(21)24-18)23-14-6-4-3-5-13(14)19(25)26/h3-10,23H,11H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,5,4,6,7,8,20,10,9,11,12,13,14,15,17,16,28,21,23,22,24,25,26,27/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;d8;s6;s7d13;s12;;s9;;;s10;s8d16;d15s16;s11s12;s15s17s20;d17;s13s18;s14s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-3.6428,3.7786,0;-1.1671,-1.29,0;-4.0746,4.6806,0;-5.2058,3.025,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-4.2033,2.9504,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.077,4.7552,0;-5.6477,3.9278,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-6.5058,5.7344,0;-7.2078,3.1754,0;-3.7677,2.0503,0;-5.4299,-1.0265,0;-4.9235,.647,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-1.8947,2.0529,0;-5.5087,5.6572,0;-6.6449,4.002,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-3.1442,3.7415,0;-1.2723,-1.7788,0;-3.7926,5.0935,0;-5.486,2.6109,0;-4.3458,-1.8072,0;-6.5443,5.2359,0;-6.4672,6.2329,0;-7.0043,5.7729,0;-6.7946,2.894,0;-7.6211,3.4569,0;-7.4893,2.7622,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-2.8144,-1.5582,0;
Duplicates	CHEMBL5199468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199468.sdf