CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199127 (2542066)

Formula C₂₀H₁₆ClN₅O₃

MW 409.83

InChIKey HECAYGOIQMGZQS-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.38398

PSA 109.04

MR 112.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.49325

PM7_Total_Energy_ev -4754.91575

PM7_Electronic_Energy_ev -38382.61997

PM7_Dipole_Debye 5.14454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.619

PM7_COSMO_Area_square_ang 386.61

PM7_COSMO_Volue_cubic_ang 452.56

PM7_Electron_Affinity_ev 1.619

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 3.8050719562243502

OPENEYE_Name 2-chloro-4-[[(2~{S})-2,7-dimethyl-5,6-dioxo-2,3-dihydro-1~{H}-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

SMILES C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c4c(c(=O)n3C)C(=O)OCC(N4)C

Canonical_SMILES N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1N[C@@H](C)COC(=O)c1c(=O)n2C

InChI 1/C20H16ClN5O3/c1-10-9-29-20(28)16-17(24-10)12-7-11(3-4-15(12)26(2)19(16)27)25-14-5-6-23-18(21)13(14)8-22/h3-7,10,24H,9H2,1-2H3,(H,23,25)/f/h25H

InChI_3D 1S/C20H16ClN5O3/c1-10-9-29-20(28)16-17(24-10)12-7-11(3-4-15(12)26(2)19(16)27)25-14-5-6-23-18(21)13(14)8-22/h3-7,10,24H,9H2,1-2H3,(H,23,25)/t10-/m0/s1

AuxInfo 1/1/N:19,20,3,2,4,6,5,1,17,18,10,8,7,11,9,14,13,12,15,16,29,21,22,23,25,24,26,27,28/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;s14;;s17;s18;;t1;s6d12;s13s18;s9s15s20;s10s11;d15;d16;s16s17;s12;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s23;s25;/rC:1.7328,-.0038,0;-2.3816,-3.375,0;-1.5155,-2.875,0;-.8675,.4975,0;-2.3816,-1.375,0;-.8675,1.5027,0;.8675,.4975,0;-3.2476,-1.875,0;-3.2476,-2.875,0;-1.5155,-1.875,0;;.8675,1.5027,0;-4.1136,-1.375,0;-4.9796,-1.875,0;-4.9796,-2.875,0;-5.9105,-1.5097,0;-5.642,.2722,0;-4.6448,.3469,0;-5.1606,2.0191,0;-4.1136,-4.375,0;2.5981,-.505,0;0,2.0104,0;-3.9646,-.3862,0;-4.1136,-3.375,0;0,-1,0;-5.8457,-3.375,0;-6.6436,-2.1898,0;-6.2053,-.5541,0;1.735,2.0001,0;-2.3816,-3.875,0;-1.0825,-3.125,0;-1.3001,.2469,0;-2.3816,-.875,0;-1.3012,1.7514,0;-6.1074,.4548,0;-5.5674,.7666,0;-4.2117,.5969,0;-5.6384,1.8718,0;-4.6828,2.1665,0;-5.3079,2.4969,0;-4.6136,-4.375,0;-3.6136,-4.375,0;-4.1136,-4.875,0;-3.4868,-.2388,0;.433,-1.25,0;

Duplicates CHEMBL5199127

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199127.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199127.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199127.sdf

Formula	C₂₀H₁₆ClN₅O₃
MW	409.83
InChIKey	HECAYGOIQMGZQS-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.38398
PSA	109.04
MR	112.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.49325
PM7_Total_Energy_ev	-4754.91575
PM7_Electronic_Energy_ev	-38382.61997
PM7_Dipole_Debye	5.14454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.619
PM7_COSMO_Area_square_ang	386.61
PM7_COSMO_Volue_cubic_ang	452.56
PM7_Electron_Affinity_ev	1.619
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	3.8050719562243502
OPENEYE_Name	2-chloro-4-[[(2~{S})-2,7-dimethyl-5,6-dioxo-2,3-dihydro-1~{H}-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
SMILES	C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c4c(c(=O)n3C)C(=O)OCC(N4)C
Canonical_SMILES	N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1N[C@@H](C)COC(=O)c1c(=O)n2C
InChI	1/C20H16ClN5O3/c1-10-9-29-20(28)16-17(24-10)12-7-11(3-4-15(12)26(2)19(16)27)25-14-5-6-23-18(21)13(14)8-22/h3-7,10,24H,9H2,1-2H3,(H,23,25)/f/h25H
InChI_3D	1S/C20H16ClN5O3/c1-10-9-29-20(28)16-17(24-10)12-7-11(3-4-15(12)26(2)19(16)27)25-14-5-6-23-18(21)13(14)8-22/h3-7,10,24H,9H2,1-2H3,(H,23,25)/t10-/m0/s1
AuxInfo	1/1/N:19,20,3,2,4,6,5,1,17,18,10,8,7,11,9,14,13,12,15,16,29,21,22,23,25,24,26,27,28/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;s14;;s17;s18;;t1;s6d12;s13s18;s9s15s20;s10s11;d15;d16;s16s17;s12;s2;s3;s4;s5;s6;s17;s17;s18;s19;s19;s19;s20;s20;s20;s23;s25;/rC:1.7328,-.0038,0;-2.3816,-3.375,0;-1.5155,-2.875,0;-.8675,.4975,0;-2.3816,-1.375,0;-.8675,1.5027,0;.8675,.4975,0;-3.2476,-1.875,0;-3.2476,-2.875,0;-1.5155,-1.875,0;;.8675,1.5027,0;-4.1136,-1.375,0;-4.9796,-1.875,0;-4.9796,-2.875,0;-5.9105,-1.5097,0;-5.642,.2722,0;-4.6448,.3469,0;-5.1606,2.0191,0;-4.1136,-4.375,0;2.5981,-.505,0;0,2.0104,0;-3.9646,-.3862,0;-4.1136,-3.375,0;0,-1,0;-5.8457,-3.375,0;-6.6436,-2.1898,0;-6.2053,-.5541,0;1.735,2.0001,0;-2.3816,-3.875,0;-1.0825,-3.125,0;-1.3001,.2469,0;-2.3816,-.875,0;-1.3012,1.7514,0;-6.1074,.4548,0;-5.5674,.7666,0;-4.2117,.5969,0;-5.6384,1.8718,0;-4.6828,2.1665,0;-5.3079,2.4969,0;-4.6136,-4.375,0;-3.6136,-4.375,0;-4.1136,-4.875,0;-3.4868,-.2388,0;.433,-1.25,0;
Duplicates	CHEMBL5199127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199127.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199127.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199127.sdf