CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08644 (8266)

Formula C₁₉H₃₅N₃O₆S

MW 433.56

InChIKey NOWIRVOXJOWTSQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.08

PSA 130.26

MR 114.823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.59094

PM7_Total_Energy_ev -5315.22127

PM7_Electronic_Energy_ev -48868.57599

PM7_Dipole_Debye 6.03573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 429.08

PM7_COSMO_Volue_cubic_ang 537.51

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 9.95

PM7_Global_Hardness_ev 4.975

PM7_Global_Softness_ev 0.20100502512562815

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.24375

PM7_Electrophilicity_ev 2.076996582914573

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[(2~{R},3~{S})-2-[(1~{S})-1-formylpropyl]-3-(methanesulfonamido)pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES C(=O)C(C1C(CCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C)CC

Canonical_SMILES CC[C@@H]([C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C)C=O

InChI 1/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/f/h20H

InChI_3D 1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,4,5,1,18,16,6,17,7,2,3,19,21,22,20,23,24,25,26,27,28,29/E:(2,3)(4,5,6)(26,27)/F:m/E:m/CRV:29.6/rA:64cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;;;;;;;;s8;s1s7s15;s2;s9s10s17;s11s12s13;s2s5s7;s3s17;s6;d1;d2;d3;;;s3s19;s14s22d26d27;s1;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s21;s22;/rC:3.0554,1.9655,0;.4981,3.2926,0;-.3713,5.5233,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;3.1918,4.1974,0;-1.7341,3.4232,0;-2.1022,4.7886,0;-.8753,8.1206,0;-1.2392,6.754,0;.4913,7.7567,0;2.5943,-2.1126,0;2.6908,3.3319,0;2.1899,2.4664,0;-.3687,3.7913,0;-1.2355,4.2899,0;-.374,7.2554,0;.5008,1.5426,0;.13,4.6581,0;1.9793,-.2095,0;3.922,2.4646,0;1.3634,3.7939,0;-1.3713,5.5218,0;3.2384,-.8536,0;1.3352,-1.4685,0;.1274,6.3901,0;2.2868,-1.161,0;3.0549,1.4655,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9488,-.4972,0;1.7697,.7476,0;3.6245,3.9469,0;2.759,4.4479,0;3.4422,4.6301,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;-.4427,8.3713,0;-1.3079,7.87,0;-1.1259,8.5533,0;-1.4899,7.1867,0;-.9886,6.3214,0;-1.6718,6.5034,0;.742,7.3241,0;.2406,8.1893,0;.9239,8.0074,0;3.0701,-1.9588,0;2.1185,-2.2663,0;2.748,-2.5884,0;2.2581,3.5824,0;3.1236,3.0814,0;1.7572,2.7169,0;-.618,3.3579,0;-.9861,4.7233,0;.63,4.6588,0;2.3145,.1615,0;

Duplicates DB08644

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08644.sdf

Formula	C₁₉H₃₅N₃O₆S
MW	433.56
InChIKey	NOWIRVOXJOWTSQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.08
PSA	130.26
MR	114.823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.59094
PM7_Total_Energy_ev	-5315.22127
PM7_Electronic_Energy_ev	-48868.57599
PM7_Dipole_Debye	6.03573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	429.08
PM7_COSMO_Volue_cubic_ang	537.51
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	9.95
PM7_Global_Hardness_ev	4.975
PM7_Global_Softness_ev	0.20100502512562815
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.24375
PM7_Electrophilicity_ev	2.076996582914573
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[(2~{R},3~{S})-2-[(1~{S})-1-formylpropyl]-3-(methanesulfonamido)pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	C(=O)C(C1C(CCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C)CC
Canonical_SMILES	CC[C@@H]([C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C)C=O
InChI	1/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/f/h20H
InChI_3D	1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,4,5,1,18,16,6,17,7,2,3,19,21,22,20,23,24,25,26,27,28,29/E:(2,3)(4,5,6)(26,27)/F:m/E:m/CRV:29.6/rA:64cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;;;;;;;;s8;s1s7s15;s2;s9s10s17;s11s12s13;s2s5s7;s3s17;s6;d1;d2;d3;;;s3s19;s14s22d26d27;s1;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s21;s22;/rC:3.0554,1.9655,0;.4981,3.2926,0;-.3713,5.5233,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;3.1918,4.1974,0;-1.7341,3.4232,0;-2.1022,4.7886,0;-.8753,8.1206,0;-1.2392,6.754,0;.4913,7.7567,0;2.5943,-2.1126,0;2.6908,3.3319,0;2.1899,2.4664,0;-.3687,3.7913,0;-1.2355,4.2899,0;-.374,7.2554,0;.5008,1.5426,0;.13,4.6581,0;1.9793,-.2095,0;3.922,2.4646,0;1.3634,3.7939,0;-1.3713,5.5218,0;3.2384,-.8536,0;1.3352,-1.4685,0;.1274,6.3901,0;2.2868,-1.161,0;3.0549,1.4655,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9488,-.4972,0;1.7697,.7476,0;3.6245,3.9469,0;2.759,4.4479,0;3.4422,4.6301,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;-.4427,8.3713,0;-1.3079,7.87,0;-1.1259,8.5533,0;-1.4899,7.1867,0;-.9886,6.3214,0;-1.6718,6.5034,0;.742,7.3241,0;.2406,8.1893,0;.9239,8.0074,0;3.0701,-1.9588,0;2.1185,-2.2663,0;2.748,-2.5884,0;2.2581,3.5824,0;3.1236,3.0814,0;1.7572,2.7169,0;-.618,3.3579,0;-.9861,4.7233,0;.63,4.6588,0;2.3145,.1615,0;
Duplicates	DB08644
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08644.sdf