CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07929 (7433)

Formula C₂₃H₂₈N₂O₄

MW 396.49

InChIKey JGJACZABNQGPMT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.3596

PSA 67.87

MR 112.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.42194

PM7_Total_Energy_ev -4756.29807

PM7_Electronic_Energy_ev -42994.22102

PM7_Dipole_Debye 6.86591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 394.82

PM7_COSMO_Volue_cubic_ang 494.73

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 2.526628780934922

OPENEYE_Name ~{N}'-~{tert}-butyl-~{N}'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

SMILES c1cc2c(c(c1C(=O)NN(C(=O)c3cc(cc(c3)C)C)C(C)(C)C)C)OCCO2

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)OCCO2

InChI 1/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,15,16,5,3,4,8,9,10,7,6,11,12,13,14,23,24,25,26,27,28,29/E:(1,2)(4,5,6)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;d6;s2;s10d11;s6;s7;;s15;s8;s9;s10;;;;s20s21s22;s13;s14s23s24;d13;d14;s11s15;s12s16;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;.8679,.5078,0;-.2081,-5.881,0;.6595,-4.3784,0;1.527,-5.881,0;0,-1.0057,0;-.211,-4.881,0;.6565,-6.3836,0;1.533,-4.8759,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;-.8653,-1.5069,0;-1.7278,-4.0082,0;3.4735,.0022,0;3.4748,-1.0035,0;.655,-7.3836,0;2.399,-4.3759,0;.8676,-2.5035,0;-3.4627,-2.0106,0;-2.0972,-1.6427,0;-3.0947,-3.3761,0;-2.5959,-2.5094,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;-1.732,-1.0082,0;-2.5931,-4.5094,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;-.6412,-6.131,0;.6581,-3.8784,0;1.9593,-6.1323,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.155,-7.3843,0;.155,-7.3828,0;.6542,-7.8836,0;2.149,-3.9429,0;2.649,-4.8089,0;2.832,-4.1259,0;1.3676,-2.5037,0;.3676,-2.5033,0;.8674,-3.0035,0;-3.7121,-2.444,0;-3.2133,-1.5773,0;-3.896,-1.7612,0;-1.6638,-1.892,0;-2.5305,-1.3933,0;-1.8478,-1.2093,0;-2.6613,-3.6255,0;-3.5281,-3.1267,0;-3.3441,-3.8095,0;-.4305,-2.7563,0;

Duplicates DB07929

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07929.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07929.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07929.sdf

Formula	C₂₃H₂₈N₂O₄
MW	396.49
InChIKey	JGJACZABNQGPMT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.3596
PSA	67.87
MR	112.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.42194
PM7_Total_Energy_ev	-4756.29807
PM7_Electronic_Energy_ev	-42994.22102
PM7_Dipole_Debye	6.86591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	394.82
PM7_COSMO_Volue_cubic_ang	494.73
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	2.526628780934922
OPENEYE_Name	~{N}'-~{tert}-butyl-~{N}'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILES	c1cc2c(c(c1C(=O)NN(C(=O)c3cc(cc(c3)C)C)C(C)(C)C)C)OCCO2
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)OCCO2
InChI	1/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,15,16,5,3,4,8,9,10,7,6,11,12,13,14,23,24,25,26,27,28,29/E:(1,2)(4,5,6)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;d6;s2;s10d11;s6;s7;;s15;s8;s9;s10;;;;s20s21s22;s13;s14s23s24;d13;d14;s11s15;s12s16;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;.8679,.5078,0;-.2081,-5.881,0;.6595,-4.3784,0;1.527,-5.881,0;0,-1.0057,0;-.211,-4.881,0;.6565,-6.3836,0;1.533,-4.8759,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;-.8653,-1.5069,0;-1.7278,-4.0082,0;3.4735,.0022,0;3.4748,-1.0035,0;.655,-7.3836,0;2.399,-4.3759,0;.8676,-2.5035,0;-3.4627,-2.0106,0;-2.0972,-1.6427,0;-3.0947,-3.3761,0;-2.5959,-2.5094,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;-1.732,-1.0082,0;-2.5931,-4.5094,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;-.6412,-6.131,0;.6581,-3.8784,0;1.9593,-6.1323,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.155,-7.3843,0;.155,-7.3828,0;.6542,-7.8836,0;2.149,-3.9429,0;2.649,-4.8089,0;2.832,-4.1259,0;1.3676,-2.5037,0;.3676,-2.5033,0;.8674,-3.0035,0;-3.7121,-2.444,0;-3.2133,-1.5773,0;-3.896,-1.7612,0;-1.6638,-1.892,0;-2.5305,-1.3933,0;-1.8478,-1.2093,0;-2.6613,-3.6255,0;-3.5281,-3.1267,0;-3.3441,-3.8095,0;-.4305,-2.7563,0;
Duplicates	DB07929
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07929.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07929.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07929.sdf