CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09034 (8681)

Formula C₂₃H₂₃ClN₆O₂

MW 450.93

InChIKey JYTNQNCOQXFQPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.1142

PSA 80.29

MR 129.685

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.89651

PM7_Total_Energy_ev -5107.04347

PM7_Electronic_Energy_ev -47847.84081

PM7_Dipole_Debye 8.5921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 410.37

PM7_COSMO_Volue_cubic_ang 522.08

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.8655411946446963

OPENEYE_Name [(4~{R},7~{R})-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

SMILES c1cc(c(cc1C)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)Cl)n5nccn5

Canonical_SMILES Cc1ccc(c(c1)C(=O)N1CCN(CC[C@H]1C)c1oc2c(n1)cc(cc2)Cl)n1nccn1

InChI 1/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3

InChI_3D 1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:22,23,1,4,2,3,17,7,8,18,19,20,5,6,10,21,14,9,11,12,13,16,15,32,24,25,26,28,29,27,30,31/E:(8,9)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s7;s5;s1d5;s6;s2d9;s3d11;s4d6;;s9;;s17;;s19;s17;s10;s21;d7;d8;s11d15;s12s24s25;s15s18s19;s16s20s21;d16;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:7.6687,5.1769,0;8.4999,4.6116,0;.868,1.5138,0;0,1.0058,0;6.693,3.7422,0;.868,-.4978,0;10.8162,2.5937,0;10.2529,1.7675,0;7.5242,3.1769,0;6.7695,4.7393,0;1.736,-.0012,0;8.4319,3.6087,0;1.736,1.0058,0;;3.2858,.5023,0;7.3903,1.432,0;5.702,-.6241,0;4.7209,-.398,0;4.7238,1.409,0;5.7053,1.6308,0;6.4899,-.0033,0;5.9426,5.3017,0;7.2438,-1.5826,0;10.2016,3.3843,0;9.291,2.0423,0;2.6938,-.3125,0;9.2588,3.0464,0;4.2858,.5024,0;6.4885,.9998,0;8.2155,.8672,0;2.6938,1.3169,0;-.8653,-.5013,0;7.7048,5.6756,0;8.9495,4.8303,0;.868,2.0138,0;-.4337,1.2545,0;6.2425,3.5254,0;.8677,-.9978,0;11.316,2.6092,0;10.423,1.2973,0;5.4836,-1.0738,0;6.0915,-.9376,0;4.2334,-.5094,0;4.7204,-.898,0;4.7247,1.909,0;4.2365,1.521,0;6.0975,1.941,0;5.4898,2.082,0;6.9775,.1075,0;5.6614,4.8882,0;6.2238,5.7151,0;5.5292,5.5829,0;6.7926,-1.798,0;7.4592,-2.0338,0;7.695,-1.3672,0;

Duplicates DB09034

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09034.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09034.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09034.sdf

Formula	C₂₃H₂₃ClN₆O₂
MW	450.93
InChIKey	JYTNQNCOQXFQPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.1142
PSA	80.29
MR	129.685
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.89651
PM7_Total_Energy_ev	-5107.04347
PM7_Electronic_Energy_ev	-47847.84081
PM7_Dipole_Debye	8.5921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	410.37
PM7_COSMO_Volue_cubic_ang	522.08
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.8655411946446963
OPENEYE_Name	[(4~{R},7~{R})-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILES	c1cc(c(cc1C)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)Cl)n5nccn5
Canonical_SMILES	Cc1ccc(c(c1)C(=O)N1CCN(CC[C@H]1C)c1oc2c(n1)cc(cc2)Cl)n1nccn1
InChI	1/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
InChI_3D	1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:22,23,1,4,2,3,17,7,8,18,19,20,5,6,10,21,14,9,11,12,13,16,15,32,24,25,26,28,29,27,30,31/E:(8,9)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s7;s5;s1d5;s6;s2d9;s3d11;s4d6;;s9;;s17;;s19;s17;s10;s21;d7;d8;s11d15;s12s24s25;s15s18s19;s16s20s21;d16;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:7.6687,5.1769,0;8.4999,4.6116,0;.868,1.5138,0;0,1.0058,0;6.693,3.7422,0;.868,-.4978,0;10.8162,2.5937,0;10.2529,1.7675,0;7.5242,3.1769,0;6.7695,4.7393,0;1.736,-.0012,0;8.4319,3.6087,0;1.736,1.0058,0;;3.2858,.5023,0;7.3903,1.432,0;5.702,-.6241,0;4.7209,-.398,0;4.7238,1.409,0;5.7053,1.6308,0;6.4899,-.0033,0;5.9426,5.3017,0;7.2438,-1.5826,0;10.2016,3.3843,0;9.291,2.0423,0;2.6938,-.3125,0;9.2588,3.0464,0;4.2858,.5024,0;6.4885,.9998,0;8.2155,.8672,0;2.6938,1.3169,0;-.8653,-.5013,0;7.7048,5.6756,0;8.9495,4.8303,0;.868,2.0138,0;-.4337,1.2545,0;6.2425,3.5254,0;.8677,-.9978,0;11.316,2.6092,0;10.423,1.2973,0;5.4836,-1.0738,0;6.0915,-.9376,0;4.2334,-.5094,0;4.7204,-.898,0;4.7247,1.909,0;4.2365,1.521,0;6.0975,1.941,0;5.4898,2.082,0;6.9775,.1075,0;5.6614,4.8882,0;6.2238,5.7151,0;5.5292,5.5829,0;6.7926,-1.798,0;7.4592,-2.0338,0;7.695,-1.3672,0;
Duplicates	DB09034
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09034.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09034.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09034.sdf