CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15321_p7 (12382)

Formula C₂₈H₃₈N₃O₅

MW 496.63

InChIKey GLNWREBYRLDPQP-QZHDKCFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.2255

PSA 121.34

MR 139.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.27115

PM7_Total_Energy_ev -5980.84282

PM7_Electronic_Energy_ev -51916.06911

PM7_Dipole_Debye 21.51009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.536

PM7_LUMO_Energy_ev -3.967

PM7_COSMO_Area_square_ang 550.04

PM7_COSMO_Volue_cubic_ang 629.18

PM7_Electron_Affinity_ev 3.967

PM7_Ionization_Energy_ev 10.536

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -7.2515

PM7_Electronigativity_ev 7.2515

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 8.004909765565536

OPENEYE_Name [(1~{S})-2-(cyclopentoxy)-2-oxo-1-phenyl-ethyl]-[[4-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenyl]methyl]ammonium

SMILES c1ccc(cc1)C(C(=O)OC2CCCC2)[NH2+]Cc3ccc(cc3)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C[NH2+][C@@H](c1ccccc1)C(=O)OC1CCCC1

InChI 1/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/p+1/fC28H38N3O5/h29-31H/q+1

InChI_3D 1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/p+1/t27-/m0/s1

AuxInfo 1/1/N:26,27,1,2,3,24,25,16,17,4,5,18,19,22,23,6,7,8,9,21,10,11,12,20,13,14,28,15,31,29,30,32,33,34,35,36/E:(4,5)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s16;s16;s17;s18s19;s10;s13;s14;s22;s23;s24;s25s26;s11s15;s12s13;s14;s21s28;d13;d14;d15;s30;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s35;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,2.8929,0;-3.4975,4.6279,0;-4.5027,2.8929,0;-4.5027,4.6279,0;-3,3.7604,0;0,2.0104,0;-5.0104,3.7604,0;-6.5104,2.8944,0;-13.5104,2.8944,0;0,4.7604,0;-2.2671,7.8189,0;-1.5238,8.4904,0;-1.8604,6.9039,0;-.6541,7.9879,0;-.866,7.0104,0;-2,3.7604,0;-7.5104,2.8944,0;-12.5104,2.8944,0;-8.5104,2.8944,0;-11.5104,2.8944,0;-9.5104,2.8944,0;-10.5104,2.8944,0;0,3.7604,0;-6.0104,3.7604,0;-14.0104,2.0283,0;-1,3.7604,0;-6.0104,2.0283,0;-14.0104,3.7604,0;.866,5.2604,0;-15.0104,2.0283,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,2.4602,0;-3.2469,5.0605,0;-4.7514,2.4592,0;-4.7514,5.0616,0;-2.5613,8.2232,0;-2.7001,7.5689,0;-1.2301,8.895,0;-1.8958,8.8246,0;-2.3359,6.7492,0;-1.7558,6.4149,0;-.179,7.8321,0;-.45,8.4444,0;-.3689,6.9571,0;-2,4.2604,0;-2,3.2604,0;-7.5104,2.3944,0;-7.5104,3.3944,0;-12.5104,3.3944,0;-12.5104,2.3944,0;-8.5104,2.3944,0;-8.5104,3.3944,0;-11.5104,3.3944,0;-11.5104,2.3944,0;-9.5104,2.3944,0;-9.5104,3.3944,0;-10.5104,3.3944,0;-10.5104,2.3944,0;.5,3.7604,0;-6.2604,4.1934,0;-13.7604,1.5953,0;-1,4.2604,0;-15.2604,1.5953,0;-1,3.2604,0;

Duplicates DB15321_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p7.sdf

Formula	C₂₈H₃₈N₃O₅
MW	496.63
InChIKey	GLNWREBYRLDPQP-QZHDKCFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.2255
PSA	121.34
MR	139.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.27115
PM7_Total_Energy_ev	-5980.84282
PM7_Electronic_Energy_ev	-51916.06911
PM7_Dipole_Debye	21.51009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.536
PM7_LUMO_Energy_ev	-3.967
PM7_COSMO_Area_square_ang	550.04
PM7_COSMO_Volue_cubic_ang	629.18
PM7_Electron_Affinity_ev	3.967
PM7_Ionization_Energy_ev	10.536
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-7.2515
PM7_Electronigativity_ev	7.2515
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	8.004909765565536
OPENEYE_Name	[(1~{S})-2-(cyclopentoxy)-2-oxo-1-phenyl-ethyl]-[[4-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenyl]methyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)OC2CCCC2)[NH2+]Cc3ccc(cc3)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C[NH2+][C@@H](c1ccccc1)C(=O)OC1CCCC1
InChI	1/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/p+1/fC28H38N3O5/h29-31H/q+1
InChI_3D	1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/p+1/t27-/m0/s1
AuxInfo	1/1/N:26,27,1,2,3,24,25,16,17,4,5,18,19,22,23,6,7,8,9,21,10,11,12,20,13,14,28,15,31,29,30,32,33,34,35,36/E:(4,5)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s16;s16;s17;s18s19;s10;s13;s14;s22;s23;s24;s25s26;s11s15;s12s13;s14;s21s28;d13;d14;d15;s30;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s35;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,2.8929,0;-3.4975,4.6279,0;-4.5027,2.8929,0;-4.5027,4.6279,0;-3,3.7604,0;0,2.0104,0;-5.0104,3.7604,0;-6.5104,2.8944,0;-13.5104,2.8944,0;0,4.7604,0;-2.2671,7.8189,0;-1.5238,8.4904,0;-1.8604,6.9039,0;-.6541,7.9879,0;-.866,7.0104,0;-2,3.7604,0;-7.5104,2.8944,0;-12.5104,2.8944,0;-8.5104,2.8944,0;-11.5104,2.8944,0;-9.5104,2.8944,0;-10.5104,2.8944,0;0,3.7604,0;-6.0104,3.7604,0;-14.0104,2.0283,0;-1,3.7604,0;-6.0104,2.0283,0;-14.0104,3.7604,0;.866,5.2604,0;-15.0104,2.0283,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,2.4602,0;-3.2469,5.0605,0;-4.7514,2.4592,0;-4.7514,5.0616,0;-2.5613,8.2232,0;-2.7001,7.5689,0;-1.2301,8.895,0;-1.8958,8.8246,0;-2.3359,6.7492,0;-1.7558,6.4149,0;-.179,7.8321,0;-.45,8.4444,0;-.3689,6.9571,0;-2,4.2604,0;-2,3.2604,0;-7.5104,2.3944,0;-7.5104,3.3944,0;-12.5104,3.3944,0;-12.5104,2.3944,0;-8.5104,2.3944,0;-8.5104,3.3944,0;-11.5104,3.3944,0;-11.5104,2.3944,0;-9.5104,2.3944,0;-9.5104,3.3944,0;-10.5104,3.3944,0;-10.5104,2.3944,0;.5,3.7604,0;-6.2604,4.1934,0;-13.7604,1.5953,0;-1,4.2604,0;-15.2604,1.5953,0;-1,3.2604,0;
Duplicates	DB15321_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p7.sdf