CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112399_t1 (13592)

Formula C₂₂H₁₇ClN₄O₃

MW 420.85

InChIKey JRZCSEALXHYYEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 5.6439

PSA 84.22

MR 115.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.32393

PM7_Total_Energy_ev -4826.02489

PM7_Electronic_Energy_ev -38508.60782

PM7_Dipole_Debye 1.99852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -2.313

PM7_COSMO_Area_square_ang 415.15

PM7_COSMO_Volue_cubic_ang 472.61

PM7_Electron_Affinity_ev 2.313

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -5.6955

PM7_Electronigativity_ev 5.6955

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 4.795080598669623

OPENEYE_Name (~{N}~{E})-3-chloro-~{N}-[3-(3-pyridyl)propanoylimino]-6~{H}-benzo[b][1,4]benzoxazepine-5-carboxamide

SMILES c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)N=NC(=O)CCc4cccnc4

Canonical_SMILES O=C(/N=N/C(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCc1cccnc1

InChI 1/C22H17ClN4O3/c23-17-8-9-20-18(12-17)27(14-16-5-1-2-6-19(16)30-20)22(29)26-25-21(28)10-7-15-4-3-11-24-13-15/h1-6,8-9,11-13H,7,10,14H2

InChI_3D 1S/C22H17ClN4O3/c23-17-8-9-20-18(12-17)27(14-16-5-1-2-6-19(16)30-20)22(29)26-25-21(28)10-7-15-4-3-11-24-13-15/h1-6,8-9,11-13H,7,10,14H2/b26-25+

AuxInfo 1/0/N:1,2,3,4,5,6,18,8,7,19,10,9,11,22,12,13,17,14,15,16,20,21,30,23,25,26,24,27,28,29/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;;s3;;s4d11;d5;s9;d6s13;s7d14;s8d9;s12;s18;s19;;s13;d10s11;s14s21s22;s20;s21w25;d20;d21;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s22;s22;/rC:;-.2102,-.9833,0;-8.9419,6.7687,0;-8.5023,5.8704,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-8.3785,7.6011,0;-6.9417,6.6287,0;-7.5051,5.7962,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-7.0694,4.8961,0;-6.6337,3.996,0;-6.198,3.0959,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-7.3755,7.5354,0;-3.332,1.1502,0;-5.2007,3.0232,0;-4.765,2.1231,0;-6.7597,2.2686,0;-3.206,2.8777,0;-2.8166,-1.0582,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-9.4407,6.8036,0;-8.7826,5.4563,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-8.5984,8.0502,0;-6.443,6.5916,0;-6.6193,5.114,0;-7.5194,4.6783,0;-6.1837,4.2139,0;-7.0838,3.7782,0;-2.4396,1.639,0;-1.8775,1.3688,0;

Duplicates CHEMBL112399_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t1.sdf

Formula	C₂₂H₁₇ClN₄O₃
MW	420.85
InChIKey	JRZCSEALXHYYEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	5.6439
PSA	84.22
MR	115.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.32393
PM7_Total_Energy_ev	-4826.02489
PM7_Electronic_Energy_ev	-38508.60782
PM7_Dipole_Debye	1.99852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-2.313
PM7_COSMO_Area_square_ang	415.15
PM7_COSMO_Volue_cubic_ang	472.61
PM7_Electron_Affinity_ev	2.313
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-5.6955
PM7_Electronigativity_ev	5.6955
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	4.795080598669623
OPENEYE_Name	(~{N}~{E})-3-chloro-~{N}-[3-(3-pyridyl)propanoylimino]-6~{H}-benzo[b][1,4]benzoxazepine-5-carboxamide
SMILES	c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)N=NC(=O)CCc4cccnc4
Canonical_SMILES	O=C(/N=N/C(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCc1cccnc1
InChI	1/C22H17ClN4O3/c23-17-8-9-20-18(12-17)27(14-16-5-1-2-6-19(16)30-20)22(29)26-25-21(28)10-7-15-4-3-11-24-13-15/h1-6,8-9,11-13H,7,10,14H2
InChI_3D	1S/C22H17ClN4O3/c23-17-8-9-20-18(12-17)27(14-16-5-1-2-6-19(16)30-20)22(29)26-25-21(28)10-7-15-4-3-11-24-13-15/h1-6,8-9,11-13H,7,10,14H2/b26-25+
AuxInfo	1/0/N:1,2,3,4,5,6,18,8,7,19,10,9,11,22,12,13,17,14,15,16,20,21,30,23,25,26,24,27,28,29/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;;s3;;s4d11;d5;s9;d6s13;s7d14;s8d9;s12;s18;s19;;s13;d10s11;s14s21s22;s20;s21w25;d20;d21;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s22;s22;/rC:;-.2102,-.9833,0;-8.9419,6.7687,0;-8.5023,5.8704,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-8.3785,7.6011,0;-6.9417,6.6287,0;-7.5051,5.7962,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-7.0694,4.8961,0;-6.6337,3.996,0;-6.198,3.0959,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-7.3755,7.5354,0;-3.332,1.1502,0;-5.2007,3.0232,0;-4.765,2.1231,0;-6.7597,2.2686,0;-3.206,2.8777,0;-2.8166,-1.0582,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-9.4407,6.8036,0;-8.7826,5.4563,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-8.5984,8.0502,0;-6.443,6.5916,0;-6.6193,5.114,0;-7.5194,4.6783,0;-6.1837,4.2139,0;-7.0838,3.7782,0;-2.4396,1.639,0;-1.8775,1.3688,0;
Duplicates	CHEMBL112399_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t1.sdf