CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12170 (9909)

Formula C₂₇H₃₈N₂O₃

MW 438.61

InChIKey LZWZPGLVHLSWQX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

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 1

XLogP3 0

XLogP 6.87

logP 6.2673

PSA 58.64

MR 131.636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.13597

PM7_Total_Energy_ev -5087.79328

PM7_Electronic_Energy_ev -51734.57398

PM7_Dipole_Debye 6.90614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 458

PM7_COSMO_Volue_cubic_ang 588.52

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.6147505733944953

OPENEYE_Name ~{N}'-[(1~{R})-1-~{tert}-butylbutyl]-~{N}'-(3,5-dimethylbenzoyl)-2-ethyl-3-methoxy-benzohydrazide

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

Canonical_SMILES CCC[C@H](C(C)(C)C)N(C(=O)c1cc(C)cc(c1)C)NC(=O)c1cccc(c1CC)OC

InChI 1/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1

AuxInfo 1/1/N:18,17,15,16,19,20,21,22,24,23,1,25,2,3,6,4,5,9,10,8,11,7,12,26,13,14,27,28,29,30,31,32/E:(3,4)(5,6,7)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d7;d3s11;s7;s8;s9;s10;;;;;;;s11s17;s18;s24;s25;s19s20s21s26;s13;s14s26s28;d13;d14;s12s22;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;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.7134,.1128,0;5.8459,-1.3899,0;7.5809,-1.3899,0;.8675,.4975,0;5.8459,-.3847,0;7.5809,-.3847,0;6.7134,-1.8976,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;8.4462,.1165,0;6.7134,-2.8976,0;3.2531,2.8707,0;1.4619,-2.0034,0;3.4605,-3.0063,0;4.4619,-2.0077,0;2.4619,-2.0048,0;-.866,3.5104,0;2.3856,2.3732,0;1.4634,-1.0034,0;2.4634,-1.0048,0;3.4634,-1.0063,0;3.4619,-2.0063,0;2.5995,.495,0;3.4648,-.0063,0;1.7313,-1.0038,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.7134,.6128,0;5.4121,-1.6386,0;8.0146,-1.6386,0;8.6968,-.3161,0;8.1955,.5492,0;8.8788,.3672,0;6.2134,-2.8976,0;7.2134,-2.8976,0;6.7134,-3.3976,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.9619,-2.0026,0;1.9619,-2.0041,0;1.4612,-2.5034,0;2.9605,-3.0055,0;3.9605,-3.007,0;3.4598,-3.5063,0;4.4612,-2.5077,0;4.4627,-1.5077,0;4.9619,-2.0084,0;2.4627,-1.5048,0;2.4612,-2.5048,0;1.9619,-2.0041,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1369,2.807,0;2.6343,1.9395,0;1.4641,-.5034,0;.9634,-1.0026,0;2.4641,-.5048,0;2.4627,-1.5048,0;3.9634,-1.007,0;2.6003,.995,0;

Duplicates DB12170

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12170.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12170.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12170.sdf

Formula	C₂₇H₃₈N₂O₃
MW	438.61
InChIKey	LZWZPGLVHLSWQX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
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	1
XLogP3	0
XLogP	6.87
logP	6.2673
PSA	58.64
MR	131.636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.13597
PM7_Total_Energy_ev	-5087.79328
PM7_Electronic_Energy_ev	-51734.57398
PM7_Dipole_Debye	6.90614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	458
PM7_COSMO_Volue_cubic_ang	588.52
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.6147505733944953
OPENEYE_Name	~{N}'-[(1~{R})-1-~{tert}-butylbutyl]-~{N}'-(3,5-dimethylbenzoyl)-2-ethyl-3-methoxy-benzohydrazide
SMILES	c1cc(c(c(c1)OC)CC)C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(CCC)C(C)(C)C
Canonical_SMILES	CCC[C@H](C(C)(C)C)N(C(=O)c1cc(C)cc(c1)C)NC(=O)c1cccc(c1CC)OC
InChI	1/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1
AuxInfo	1/1/N:18,17,15,16,19,20,21,22,24,23,1,25,2,3,6,4,5,9,10,8,11,7,12,26,13,14,27,28,29,30,31,32/E:(3,4)(5,6,7)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d7;d3s11;s7;s8;s9;s10;;;;;;;s11s17;s18;s24;s25;s19s20s21s26;s13;s14s26s28;d13;d14;s12s22;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;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.7134,.1128,0;5.8459,-1.3899,0;7.5809,-1.3899,0;.8675,.4975,0;5.8459,-.3847,0;7.5809,-.3847,0;6.7134,-1.8976,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;8.4462,.1165,0;6.7134,-2.8976,0;3.2531,2.8707,0;1.4619,-2.0034,0;3.4605,-3.0063,0;4.4619,-2.0077,0;2.4619,-2.0048,0;-.866,3.5104,0;2.3856,2.3732,0;1.4634,-1.0034,0;2.4634,-1.0048,0;3.4634,-1.0063,0;3.4619,-2.0063,0;2.5995,.495,0;3.4648,-.0063,0;1.7313,-1.0038,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.7134,.6128,0;5.4121,-1.6386,0;8.0146,-1.6386,0;8.6968,-.3161,0;8.1955,.5492,0;8.8788,.3672,0;6.2134,-2.8976,0;7.2134,-2.8976,0;6.7134,-3.3976,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.9619,-2.0026,0;1.9619,-2.0041,0;1.4612,-2.5034,0;2.9605,-3.0055,0;3.9605,-3.007,0;3.4598,-3.5063,0;4.4612,-2.5077,0;4.4627,-1.5077,0;4.9619,-2.0084,0;2.4627,-1.5048,0;2.4612,-2.5048,0;1.9619,-2.0041,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1369,2.807,0;2.6343,1.9395,0;1.4641,-.5034,0;.9634,-1.0026,0;2.4641,-.5048,0;2.4627,-1.5048,0;3.9634,-1.007,0;2.6003,.995,0;
Duplicates	DB12170
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12170.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12170.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12170.sdf