CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38449 (12329)

Formula C₂₂H₂₈N₂O₃

MW 368.47

InChIKey QCAWEPFNJXQPAN-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.597

PSA 58.64

MR 107.899

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.43453

PM7_Total_Energy_ev -4338.2415

PM7_Electronic_Energy_ev -38590.7621

PM7_Dipole_Debye 7.01162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 382.39

PM7_COSMO_Volue_cubic_ang 474.23

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.5814470375473646

OPENEYE_Name ~{N}'-~{tert}-butyl-~{N}'-(3,5-dimethylbenzoyl)-3-methoxy-2-methyl-benzohydrazide

SMILES c1cc(c(c(c1)OC)C)C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C

Canonical_SMILES COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C

InChI 1/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)

AuxInfo 1/1/N:15,16,17,18,19,20,21,1,2,3,6,4,5,9,10,11,8,7,12,13,14,22,23,24,25,26,27/E:(1,2)(4,5,6)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d7;d3s11;s7;s8;s9;s10;s11;;;;;s18s19s20;s13;s14s22s23;d13;d14;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8624,-2.5037,0;1.7255,-4.0089,0;-.0095,-4.0039,0;.8675,.4975,0;1.7284,-3.0038,0;-.0065,-2.9987,0;.8566,-4.5141,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5952,-2.505,0;-.8704,-2.495,0;.8537,-5.5141,0;2.3856,2.3732,0;4.3301,-.5075,0;2.9647,-.1395,0;3.9621,-1.873,0;-.866,3.5104,0;3.4634,-1.0063,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5995,.495,0;3.4605,-3.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.8638,-2.0037,0;2.1586,-4.2589,0;-.4439,-4.2514,0;-.6185,-2.063,0;-1.1223,-2.9269,0;-1.3023,-2.2431,0;1.3537,-5.5156,0;.3537,-5.5127,0;.8522,-6.0141,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.5795,-.9409,0;4.0808,-.0741,0;4.7635,-.2582,0;2.5313,-.3889,0;3.398,.1099,0;2.7153,.2939,0;3.5288,-2.1224,0;4.3955,-1.6236,0;4.2115,-2.3064,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.298,-1.2531,0;

Duplicates ChEBI38449

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38449.sdf

Formula	C₂₂H₂₈N₂O₃
MW	368.47
InChIKey	QCAWEPFNJXQPAN-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.597
PSA	58.64
MR	107.899
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.43453
PM7_Total_Energy_ev	-4338.2415
PM7_Electronic_Energy_ev	-38590.7621
PM7_Dipole_Debye	7.01162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	382.39
PM7_COSMO_Volue_cubic_ang	474.23
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.5814470375473646
OPENEYE_Name	~{N}'-~{tert}-butyl-~{N}'-(3,5-dimethylbenzoyl)-3-methoxy-2-methyl-benzohydrazide
SMILES	c1cc(c(c(c1)OC)C)C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C
Canonical_SMILES	COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
InChI	1/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
AuxInfo	1/1/N:15,16,17,18,19,20,21,1,2,3,6,4,5,9,10,11,8,7,12,13,14,22,23,24,25,26,27/E:(1,2)(4,5,6)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d7;d3s11;s7;s8;s9;s10;s11;;;;;s18s19s20;s13;s14s22s23;d13;d14;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8624,-2.5037,0;1.7255,-4.0089,0;-.0095,-4.0039,0;.8675,.4975,0;1.7284,-3.0038,0;-.0065,-2.9987,0;.8566,-4.5141,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5952,-2.505,0;-.8704,-2.495,0;.8537,-5.5141,0;2.3856,2.3732,0;4.3301,-.5075,0;2.9647,-.1395,0;3.9621,-1.873,0;-.866,3.5104,0;3.4634,-1.0063,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5995,.495,0;3.4605,-3.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.8638,-2.0037,0;2.1586,-4.2589,0;-.4439,-4.2514,0;-.6185,-2.063,0;-1.1223,-2.9269,0;-1.3023,-2.2431,0;1.3537,-5.5156,0;.3537,-5.5127,0;.8522,-6.0141,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.5795,-.9409,0;4.0808,-.0741,0;4.7635,-.2582,0;2.5313,-.3889,0;3.398,.1099,0;2.7153,.2939,0;3.5288,-2.1224,0;4.3955,-1.6236,0;4.2115,-2.3064,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.298,-1.2531,0;
Duplicates	ChEBI38449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38449.sdf