CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112399_t0 (13591)

Formula C₂₂H₁₇ClN₄O₃

MW 420.85

InChIKey TZOMZXZRQORLEN-SPEPDGBUNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 5.1483

PSA 83.56

MR 116.568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.67066

PM7_Total_Energy_ev -4826.99807

PM7_Electronic_Energy_ev -38386.41531

PM7_Dipole_Debye 3.89291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 416.32

PM7_COSMO_Volue_cubic_ang 471.55

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.1724083333333333

OPENEYE_Name 3-chloro-~{N}'-[(~{E})-3-(3-pyridyl)prop-2-enoyl]-6~{H}-benzo[b][1,4]benzoxazepine-5-carbohydrazide

SMILES c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)NNC(=O)C=Cc4cccnc4

Canonical_SMILES O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)/C=C/c1cccnc1

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/h1-13H,14H2,(H,25,28)(H,26,29)/f/h25-26H

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/h1-13H,14H2,(H,25,28)(H,26,29)/b10-7+

AuxInfo 1/1/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/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;;s3;;s4d11;d5;s9;d6s13;s7d14;s8d9;s12;w18;s19;;s13;d10s11;s14s21s22;s20;s21s25;d20;d21;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s25;s26;/rC:;-.2102,-.9833,0;-3.2609,8.9629,0;-2.8292,8.0609,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-4.2633,9.0375,0;-4.3921,7.3073,0;-3.3896,7.2327,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-2.954,6.3326,0;-3.5157,5.5052,0;-3.08,4.6051,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-4.834,8.2101,0;-3.332,1.1502,0;-3.6417,3.7778,0;-3.206,2.8777,0;-2.0826,4.5324,0;-4.765,2.1231,0;-2.8166,-1.0582,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-2.9789,9.3758,0;-2.3305,8.0238,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-4.4792,9.4885,0;-4.6723,6.8932,0;-2.4553,6.2962,0;-4.0143,5.5416,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.1403,3.8141,0;-2.7073,2.8413,0;

Duplicates CHEMBL112399_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t0.sdf

Formula	C₂₂H₁₇ClN₄O₃
MW	420.85
InChIKey	TZOMZXZRQORLEN-SPEPDGBUNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	5.1483
PSA	83.56
MR	116.568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.67066
PM7_Total_Energy_ev	-4826.99807
PM7_Electronic_Energy_ev	-38386.41531
PM7_Dipole_Debye	3.89291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	416.32
PM7_COSMO_Volue_cubic_ang	471.55
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.1724083333333333
OPENEYE_Name	3-chloro-~{N}'-[(~{E})-3-(3-pyridyl)prop-2-enoyl]-6~{H}-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILES	c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)NNC(=O)C=Cc4cccnc4
Canonical_SMILES	O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)/C=C/c1cccnc1
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/h1-13H,14H2,(H,25,28)(H,26,29)/f/h25-26H
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/h1-13H,14H2,(H,25,28)(H,26,29)/b10-7+
AuxInfo	1/1/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/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;;s3;;s4d11;d5;s9;d6s13;s7d14;s8d9;s12;w18;s19;;s13;d10s11;s14s21s22;s20;s21s25;d20;d21;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s25;s26;/rC:;-.2102,-.9833,0;-3.2609,8.9629,0;-2.8292,8.0609,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-4.2633,9.0375,0;-4.3921,7.3073,0;-3.3896,7.2327,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-2.954,6.3326,0;-3.5157,5.5052,0;-3.08,4.6051,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-4.834,8.2101,0;-3.332,1.1502,0;-3.6417,3.7778,0;-3.206,2.8777,0;-2.0826,4.5324,0;-4.765,2.1231,0;-2.8166,-1.0582,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-2.9789,9.3758,0;-2.3305,8.0238,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-4.4792,9.4885,0;-4.6723,6.8932,0;-2.4553,6.2962,0;-4.0143,5.5416,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.1403,3.8141,0;-2.7073,2.8413,0;
Duplicates	CHEMBL112399_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112399_t0.sdf