CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04378 (4691)

Formula C₃₂H₄₁N₃O₄

MW 531.69

InChIKey APJAEXGNDLFGPD-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.23

logP 5.9506

PSA 113.68

MR 156.508

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.73569

PM7_Total_Energy_ev -6224.78591

PM7_Electronic_Energy_ev -65655.54233

PM7_Dipole_Debye 6.86959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 547.73

PM7_COSMO_Volue_cubic_ang 695.79

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.282915702718334

OPENEYE_Name 4-amino-~{N}-[(1~{S},3~{S},4~{S})-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl]benzamide

SMILES c1ccc(cc1)CC(C(CC(CC(C)C)NC(=O)c2ccc(cc2)N)O)NC(=O)COc3c(cccc3C)C

Canonical_SMILES CC(C[C@H](NC(=O)c1ccc(cc1)N)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)O)C

InChI 1/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/f/h34-35H

InChI_3D 1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1

AuxInfo 1/1/N:23,24,21,22,1,2,3,4,9,10,7,8,5,6,11,12,27,25,28,26,29,15,16,14,13,17,31,30,32,20,18,19,33,34,35,38,37,36,39/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;s5d6;d7s8;s9;d10;s11d12;d15s16;s13;;s15;s16;;;s14;s20;;;s23s24s27;s25;s27s28;s28s30;s17;s19s31;s20s30;d19;d20;s32;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s35;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;3.1226,8.3906,0;-5.7335,.0129,0;-3.9985,.0129,0;-.8675,1.5027,0;.8675,1.5027,0;3.1255,7.3906,0;2.258,8.8931,0;-5.7335,-.9923,0;-3.9985,-.9923,0;-4.866,.5104,0;0,2.0104,0;2.255,6.888,0;1.3875,8.3905,0;-4.866,-1.5,0;1.3816,7.3854,0;-4.866,1.5104,0;-.134,4.5104,0;2.258,5.888,0;.523,8.8931,0;-3,5.0104,0;-4,6.0104,0;0,3.0104,0;-.134,5.5104,0;-4,4.0104,0;-3,3.0104,0;-4,5.0104,0;-1,3.0104,0;-4,3.0104,0;-2,3.0104,0;-4.866,-2.5,0;-4,2.0104,0;-1,4.0104,0;-5.7321,2.0104,0;.7321,4.0104,0;-2,2.0104,0;-.134,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5556,8.6406,0;-6.1662,.2635,0;-3.5659,.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5589,7.1412,0;2.2588,9.3931,0;-6.1673,-1.241,0;-3.5648,-1.241,0;2.7579,5.8895,0;2.2594,5.388,0;1.758,5.8865,0;.7742,9.3254,0;.2717,8.4608,0;.0907,9.1444,0;-3,4.5104,0;-3,5.5104,0;-2.5,5.0104,0;-3.5,6.0104,0;-4.5,6.0104,0;-4,6.5104,0;0,3.5104,0;.5,3.0104,0;-.634,5.5104,0;.366,5.5104,0;-4.5,4.0104,0;-3.5,4.0104,0;-3,2.5104,0;-3,3.5104,0;-4.5,5.0104,0;-1,2.5104,0;-4.5,3.0104,0;-2,3.5104,0;-5.299,-2.75,0;-4.433,-2.75,0;-3.567,1.7604,0;-1.433,4.2604,0;-2.433,1.7604,0;

Duplicates DB04378

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04378.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04378.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04378.sdf

Formula	C₃₂H₄₁N₃O₄
MW	531.69
InChIKey	APJAEXGNDLFGPD-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.23
logP	5.9506
PSA	113.68
MR	156.508
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.73569
PM7_Total_Energy_ev	-6224.78591
PM7_Electronic_Energy_ev	-65655.54233
PM7_Dipole_Debye	6.86959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	547.73
PM7_COSMO_Volue_cubic_ang	695.79
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.282915702718334
OPENEYE_Name	4-amino-~{N}-[(1~{S},3~{S},4~{S})-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl]benzamide
SMILES	c1ccc(cc1)CC(C(CC(CC(C)C)NC(=O)c2ccc(cc2)N)O)NC(=O)COc3c(cccc3C)C
Canonical_SMILES	CC(C[C@H](NC(=O)c1ccc(cc1)N)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)O)C
InChI	1/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/f/h34-35H
InChI_3D	1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1
AuxInfo	1/1/N:23,24,21,22,1,2,3,4,9,10,7,8,5,6,11,12,27,25,28,26,29,15,16,14,13,17,31,30,32,20,18,19,33,34,35,38,37,36,39/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;s5d6;d7s8;s9;d10;s11d12;d15s16;s13;;s15;s16;;;s14;s20;;;s23s24s27;s25;s27s28;s28s30;s17;s19s31;s20s30;d19;d20;s32;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s35;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;3.1226,8.3906,0;-5.7335,.0129,0;-3.9985,.0129,0;-.8675,1.5027,0;.8675,1.5027,0;3.1255,7.3906,0;2.258,8.8931,0;-5.7335,-.9923,0;-3.9985,-.9923,0;-4.866,.5104,0;0,2.0104,0;2.255,6.888,0;1.3875,8.3905,0;-4.866,-1.5,0;1.3816,7.3854,0;-4.866,1.5104,0;-.134,4.5104,0;2.258,5.888,0;.523,8.8931,0;-3,5.0104,0;-4,6.0104,0;0,3.0104,0;-.134,5.5104,0;-4,4.0104,0;-3,3.0104,0;-4,5.0104,0;-1,3.0104,0;-4,3.0104,0;-2,3.0104,0;-4.866,-2.5,0;-4,2.0104,0;-1,4.0104,0;-5.7321,2.0104,0;.7321,4.0104,0;-2,2.0104,0;-.134,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5556,8.6406,0;-6.1662,.2635,0;-3.5659,.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5589,7.1412,0;2.2588,9.3931,0;-6.1673,-1.241,0;-3.5648,-1.241,0;2.7579,5.8895,0;2.2594,5.388,0;1.758,5.8865,0;.7742,9.3254,0;.2717,8.4608,0;.0907,9.1444,0;-3,4.5104,0;-3,5.5104,0;-2.5,5.0104,0;-3.5,6.0104,0;-4.5,6.0104,0;-4,6.5104,0;0,3.5104,0;.5,3.0104,0;-.634,5.5104,0;.366,5.5104,0;-4.5,4.0104,0;-3.5,4.0104,0;-3,2.5104,0;-3,3.5104,0;-4.5,5.0104,0;-1,2.5104,0;-4.5,3.0104,0;-2,3.5104,0;-5.299,-2.75,0;-4.433,-2.75,0;-3.567,1.7604,0;-1.433,4.2604,0;-2.433,1.7604,0;
Duplicates	DB04378
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04378.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04378.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04378.sdf