CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15321_p0 (12381)

Formula C₂₈H₃₇N₃O₅

MW 495.62

InChIKey GLNWREBYRLDPQP-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.6426

PSA 116.76

MR 138.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.42274

PM7_Total_Energy_ev -5973.36926

PM7_Electronic_Energy_ev -51394.17058

PM7_Dipole_Debye 4.56396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 547.63

PM7_COSMO_Volue_cubic_ang 630.55

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.2636584874617043

OPENEYE_Name cyclopentyl (2~{S})-2-[[4-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenyl]methylamino]-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OC2CCCC2)NCc3ccc(cc3)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)CN[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)/f/h30-31H

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)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.7604,0;2.5966,5.2579,0;2.5997,7.263,0;3.4672,5.7605,0;1.732,5.7604,0;0,2.0104,0;3.4731,6.7656,0;4.3391,8.2656,0;10.4013,11.7656,0;-1,3.7604,0;-4.0585,6.0275,0;-4.73,5.2842,0;-3.1435,5.6208,0;-4.2275,4.4145,0;-3.25,4.6264,0;.866,5.2604,0;5.2052,8.7656,0;9.5353,11.2656,0;6.0712,9.2656,0;8.6693,10.7656,0;6.9372,9.7656,0;7.8032,10.2656,0;0,3.7604,0;4.3391,7.2656,0;10.4013,12.7656,0;0,4.7604,0;3.4731,8.7656,0;11.2673,11.2656,0;-1.5,2.8944,0;11.2673,13.2656,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,7.0098,0;2.5959,4.7579,0;2.5982,7.763,0;3.8994,5.5092,0;-4.4628,6.3217,0;-3.8085,6.4605,0;-5.1346,4.9905,0;-5.0642,5.6562,0;-2.9888,6.0962,0;-2.6545,5.5162,0;-4.0717,3.9394,0;-4.684,4.2104,0;-3.1967,4.1293,0;1.116,4.8274,0;.616,5.6934,0;4.9552,9.1986,0;5.4552,8.3326,0;9.7853,10.8326,0;9.2853,11.6986,0;5.8212,9.6986,0;6.3212,8.8326,0;8.9193,10.3326,0;8.4193,11.1986,0;6.6872,10.1986,0;7.1872,9.3326,0;8.0532,9.8326,0;7.5532,10.6986,0;.5,3.7604,0;4.7721,7.0156,0;9.9683,13.0156,0;-.433,5.0104,0;11.2673,13.7656,0;

Duplicates DB15321_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p0.sdf

Formula	C₂₈H₃₇N₃O₅
MW	495.62
InChIKey	GLNWREBYRLDPQP-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.6426
PSA	116.76
MR	138.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.42274
PM7_Total_Energy_ev	-5973.36926
PM7_Electronic_Energy_ev	-51394.17058
PM7_Dipole_Debye	4.56396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	547.63
PM7_COSMO_Volue_cubic_ang	630.55
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.2636584874617043
OPENEYE_Name	cyclopentyl (2~{S})-2-[[4-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenyl]methylamino]-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC2CCCC2)NCc3ccc(cc3)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)CN[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)/f/h30-31H
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)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.7604,0;2.5966,5.2579,0;2.5997,7.263,0;3.4672,5.7605,0;1.732,5.7604,0;0,2.0104,0;3.4731,6.7656,0;4.3391,8.2656,0;10.4013,11.7656,0;-1,3.7604,0;-4.0585,6.0275,0;-4.73,5.2842,0;-3.1435,5.6208,0;-4.2275,4.4145,0;-3.25,4.6264,0;.866,5.2604,0;5.2052,8.7656,0;9.5353,11.2656,0;6.0712,9.2656,0;8.6693,10.7656,0;6.9372,9.7656,0;7.8032,10.2656,0;0,3.7604,0;4.3391,7.2656,0;10.4013,12.7656,0;0,4.7604,0;3.4731,8.7656,0;11.2673,11.2656,0;-1.5,2.8944,0;11.2673,13.2656,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,7.0098,0;2.5959,4.7579,0;2.5982,7.763,0;3.8994,5.5092,0;-4.4628,6.3217,0;-3.8085,6.4605,0;-5.1346,4.9905,0;-5.0642,5.6562,0;-2.9888,6.0962,0;-2.6545,5.5162,0;-4.0717,3.9394,0;-4.684,4.2104,0;-3.1967,4.1293,0;1.116,4.8274,0;.616,5.6934,0;4.9552,9.1986,0;5.4552,8.3326,0;9.7853,10.8326,0;9.2853,11.6986,0;5.8212,9.6986,0;6.3212,8.8326,0;8.9193,10.3326,0;8.4193,11.1986,0;6.6872,10.1986,0;7.1872,9.3326,0;8.0532,9.8326,0;7.5532,10.6986,0;.5,3.7604,0;4.7721,7.0156,0;9.9683,13.0156,0;-.433,5.0104,0;11.2673,13.7656,0;
Duplicates	DB15321_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15321_p0.sdf