CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11991 (9716)

Formula C₂₅H₃₂N₄O₇S

MW 532.61

InChIKey SWZXEVABPLUDIO-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.02

logP 1.5857

PSA 176.49

MR 134.437

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.04245

PM7_Total_Energy_ev -6489.68054

PM7_Electronic_Energy_ev -64014.47361

PM7_Dipole_Debye 5.4944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 494.58

PM7_COSMO_Volue_cubic_ang 647.09

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 3.4164046165119686

OPENEYE_Name ~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-1-benzyl-2-[(2~{R})-2-methyloxiran-2-yl]-2-oxo-ethyl]amino]-1-(methoxymethyl)-2-oxo-ethyl]amino]-1-(methoxymethyl)-2-oxo-ethyl]-2-methyl-thiazole-5-carboxamide

SMILES c1ccc(cc1)CC(C(=O)C2(CO2)C)NC(=O)C(COC)NC(=O)C(COC)NC(=O)c3cnc(s3)C

Canonical_SMILES COC[C@@H](C(=O)N[C@H](C(=O)[C@]1(C)OC1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc(s1)C)COC

InChI 1/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/f/h27-29H

InChI_3D 1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,20,6,21,22,14,9,7,23,24,25,8,11,12,13,10,15,26,28,29,27,31,32,33,30,35,36,34,37/E:(6,7)(8,9)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s8;;;;;s11s14;s9;s15;;;s7;;;s11s20;s12s21;s13s22;s6d9;s10s25;s12s23;s13s24;d10;d11;d12;d13;s14s15;s18s21;s19s22;s8s9;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s29;/rC:-8.4302,-5.0776,0;-7.4515,-4.8721,0;-9.1017,-4.3366,0;-7.1412,-3.916,0;-8.7915,-3.3805,0;;-7.8096,-3.1653,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-8.1435,-.9543,0;-5.4983,-.9022,0;-3.2604,-.0514,0;-8.2137,1.0142,0;-8.3518,.0237,0;2.2646,1.2597,0;-10.1007,-.0386,0;-1.6936,-2.1368,0;-2.0258,3.7533,0;-7.501,-2.2141,0;-3.5959,-1.5195,0;-2.6431,1.851,0;-7.1923,-1.263,0;-4.5471,-1.2109,0;-2.9517,.8998,0;1.0014,0,0;-2.0006,.5911,0;-6.2412,-1.5716,0;-4.2385,-.2597,0;-1.466,2.2386,0;-8.8864,-1.6237,0;-5.7066,.0759,0;-2.591,-.7943,0;-7.4229,.3991,0;-2.6448,-1.8282,0;-2.3344,2.8021,0;.5007,1.5426,0;-8.5845,-5.5532,0;-7.1173,-5.244,0;-9.5906,-4.4415,0;-6.6519,-3.8133,0;-9.1273,-3.01,0;-.2944,-.4041,0;-8.6895,1.168,0;-7.9798,1.4561,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-10.0829,-.5383,0;-10.1185,.461,0;-10.6004,-.0565,0;-1.8479,-2.6124,0;-1.5393,-1.6612,0;-1.218,-2.2911,0;-1.5502,3.599,0;-2.5014,3.9076,0;-1.8715,4.2289,0;-7.0254,-2.3685,0;-7.9766,-2.0598,0;-3.7503,-1.9951,0;-3.4416,-1.0439,0;-2.1675,1.6966,0;-3.1187,2.0053,0;-7.038,-.7874,0;-4.7014,-1.6864,0;-3.4273,1.0541,0;-1.8964,.1021,0;-6.137,-2.0607,0;-4.5732,.1118,0;

Duplicates DB11991

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11991.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11991.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11991.sdf

Formula	C₂₅H₃₂N₄O₇S
MW	532.61
InChIKey	SWZXEVABPLUDIO-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.02
logP	1.5857
PSA	176.49
MR	134.437
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.04245
PM7_Total_Energy_ev	-6489.68054
PM7_Electronic_Energy_ev	-64014.47361
PM7_Dipole_Debye	5.4944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	494.58
PM7_COSMO_Volue_cubic_ang	647.09
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	3.4164046165119686
OPENEYE_Name	~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-1-benzyl-2-[(2~{R})-2-methyloxiran-2-yl]-2-oxo-ethyl]amino]-1-(methoxymethyl)-2-oxo-ethyl]amino]-1-(methoxymethyl)-2-oxo-ethyl]-2-methyl-thiazole-5-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)C2(CO2)C)NC(=O)C(COC)NC(=O)C(COC)NC(=O)c3cnc(s3)C
Canonical_SMILES	COC[C@@H](C(=O)N[C@H](C(=O)[C@]1(C)OC1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc(s1)C)COC
InChI	1/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/f/h27-29H
InChI_3D	1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,20,6,21,22,14,9,7,23,24,25,8,11,12,13,10,15,26,28,29,27,31,32,33,30,35,36,34,37/E:(6,7)(8,9)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s8;;;;;s11s14;s9;s15;;;s7;;;s11s20;s12s21;s13s22;s6d9;s10s25;s12s23;s13s24;d10;d11;d12;d13;s14s15;s18s21;s19s22;s8s9;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s29;/rC:-8.4302,-5.0776,0;-7.4515,-4.8721,0;-9.1017,-4.3366,0;-7.1412,-3.916,0;-8.7915,-3.3805,0;;-7.8096,-3.1653,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-8.1435,-.9543,0;-5.4983,-.9022,0;-3.2604,-.0514,0;-8.2137,1.0142,0;-8.3518,.0237,0;2.2646,1.2597,0;-10.1007,-.0386,0;-1.6936,-2.1368,0;-2.0258,3.7533,0;-7.501,-2.2141,0;-3.5959,-1.5195,0;-2.6431,1.851,0;-7.1923,-1.263,0;-4.5471,-1.2109,0;-2.9517,.8998,0;1.0014,0,0;-2.0006,.5911,0;-6.2412,-1.5716,0;-4.2385,-.2597,0;-1.466,2.2386,0;-8.8864,-1.6237,0;-5.7066,.0759,0;-2.591,-.7943,0;-7.4229,.3991,0;-2.6448,-1.8282,0;-2.3344,2.8021,0;.5007,1.5426,0;-8.5845,-5.5532,0;-7.1173,-5.244,0;-9.5906,-4.4415,0;-6.6519,-3.8133,0;-9.1273,-3.01,0;-.2944,-.4041,0;-8.6895,1.168,0;-7.9798,1.4561,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-10.0829,-.5383,0;-10.1185,.461,0;-10.6004,-.0565,0;-1.8479,-2.6124,0;-1.5393,-1.6612,0;-1.218,-2.2911,0;-1.5502,3.599,0;-2.5014,3.9076,0;-1.8715,4.2289,0;-7.0254,-2.3685,0;-7.9766,-2.0598,0;-3.7503,-1.9951,0;-3.4416,-1.0439,0;-2.1675,1.6966,0;-3.1187,2.0053,0;-7.038,-.7874,0;-4.7014,-1.6864,0;-3.4273,1.0541,0;-1.8964,.1021,0;-6.137,-2.0607,0;-4.5732,.1118,0;
Duplicates	DB11991
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11991.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11991.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11991.sdf