CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110748 (11633)

Formula C₂₃H₂₁ClN₄O₃

MW 436.9

InChIKey KSTFGRJPZGFDKX-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

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 3.52

logP 5.4578

PSA 83.56

MR 121.057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.27853

PM7_Total_Energy_ev -5004.74993

PM7_Electronic_Energy_ev -43067.98042

PM7_Dipole_Debye 5.38975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 420.65

PM7_COSMO_Volue_cubic_ang 506.93

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.704997763864043

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

SMILES c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)NNC(=O)CCCc4ccncc4

Canonical_SMILES O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCCc1ccncc1

InChI 1/C23H21ClN4O3/c24-18-8-9-21-19(14-18)28(15-17-5-1-2-6-20(17)31-21)23(30)27-26-22(29)7-3-4-16-10-12-25-13-11-16/h1-2,5-6,8-14H,3-4,7,15H2,(H,26,29)(H,27,30)/f/h26-27H

InChI_3D 1S/C23H21ClN4O3/c24-18-8-9-21-19(14-18)28(15-17-5-1-2-6-20(17)31-21)23(30)27-26-22(29)7-3-4-16-10-12-25-13-11-16/h1-2,5-6,8-14H,3-4,7,15H2,(H,26,29)(H,27,30)

AuxInfo 1/1/N:1,2,23,21,3,4,22,6,5,7,8,10,11,9,20,13,12,17,14,15,16,18,19,31,24,26,27,25,28,29,30/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d3;s7d8;s9;d4s12;s5d14;s6d9;;;s12;s13;s18;s21s22;s10d11;s14s19s20;s18;s19s26;d18;d19;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.2586,9.0313,0;-5.8203,8.2754,0;-4.9235,.647,0;-4.6965,9.9361,0;-6.2582,9.1802,0;-1.6992,.3634,0;-4.8227,8.2055,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-3.08,4.6051,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-4.387,7.3054,0;-3.5157,5.5052,0;-3.9513,6.4053,0;-5.6985,10.0151,0;-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;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-3.76,8.9942,0;-6.1005,7.8613,0;-5.0373,1.1339,0;-4.4145,10.3489,0;-6.757,9.2151,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.8371,7.0876,0;-3.9369,7.5233,0;-3.0656,5.7231,0;-3.9657,5.2874,0;-4.4014,6.1875,0;-3.5013,6.6232,0;-4.1403,3.8141,0;-2.7073,2.8413,0;

Duplicates CHEMBL110748

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110748.sdf

Formula	C₂₃H₂₁ClN₄O₃
MW	436.9
InChIKey	KSTFGRJPZGFDKX-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
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	3.52
logP	5.4578
PSA	83.56
MR	121.057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.27853
PM7_Total_Energy_ev	-5004.74993
PM7_Electronic_Energy_ev	-43067.98042
PM7_Dipole_Debye	5.38975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	420.65
PM7_COSMO_Volue_cubic_ang	506.93
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.704997763864043
OPENEYE_Name	3-chloro-~{N}'-[4-(4-pyridyl)butanoyl]-6~{H}-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILES	c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)NNC(=O)CCCc4ccncc4
Canonical_SMILES	O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCCc1ccncc1
InChI	1/C23H21ClN4O3/c24-18-8-9-21-19(14-18)28(15-17-5-1-2-6-20(17)31-21)23(30)27-26-22(29)7-3-4-16-10-12-25-13-11-16/h1-2,5-6,8-14H,3-4,7,15H2,(H,26,29)(H,27,30)/f/h26-27H
InChI_3D	1S/C23H21ClN4O3/c24-18-8-9-21-19(14-18)28(15-17-5-1-2-6-20(17)31-21)23(30)27-26-22(29)7-3-4-16-10-12-25-13-11-16/h1-2,5-6,8-14H,3-4,7,15H2,(H,26,29)(H,27,30)
AuxInfo	1/1/N:1,2,23,21,3,4,22,6,5,7,8,10,11,9,20,13,12,17,14,15,16,18,19,31,24,26,27,25,28,29,30/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d3;s7d8;s9;d4s12;s5d14;s6d9;;;s12;s13;s18;s21s22;s10d11;s14s19s20;s18;s19s26;d18;d19;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.2586,9.0313,0;-5.8203,8.2754,0;-4.9235,.647,0;-4.6965,9.9361,0;-6.2582,9.1802,0;-1.6992,.3634,0;-4.8227,8.2055,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-3.08,4.6051,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-4.387,7.3054,0;-3.5157,5.5052,0;-3.9513,6.4053,0;-5.6985,10.0151,0;-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;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-3.76,8.9942,0;-6.1005,7.8613,0;-5.0373,1.1339,0;-4.4145,10.3489,0;-6.757,9.2151,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.8371,7.0876,0;-3.9369,7.5233,0;-3.0656,5.7231,0;-3.9657,5.2874,0;-4.4014,6.1875,0;-3.5013,6.6232,0;-4.1403,3.8141,0;-2.7073,2.8413,0;
Duplicates	CHEMBL110748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110748.sdf