CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01883 (2120)

Formula C₂₁H₃₀N₄O₅S₂

MW 482.61

InChIKey LNLWXWOYQHAKTD-HRCHMLQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 1.4835

PSA 205.93

MR 130.057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.56415

PM7_Total_Energy_ev -5560.92782

PM7_Electronic_Energy_ev -51328.6968

PM7_Dipole_Debye 1.25755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 462.69

PM7_COSMO_Volue_cubic_ang 584.45

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 2.786502926310189

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-1-[(2~{S})-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1CC(C(=O)N2CCCC2C(=O)NC(C(=O)N)CCSC)NC(=O)CS)O

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CS

InChI 1/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/f/h23-24H,22H2

InChI_3D 1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:15,11,12,1,2,3,4,18,13,19,16,17,5,6,21,20,14,9,10,7,8,23,25,24,22,30,28,29,26,27,31,32/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s7s12;;s5;s9;;s18;s8s16;s10s18;s8s13s14;s10;s7s21;s9s20;d7;d8;d9;d10;s6;s17;s15s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s25;s30;s31;/rC:1.6299,4.7735,0;.126,5.6387,0;2.1311,5.6448,0;.6273,6.51,0;.6298,4.7749,0;1.6324,6.5174,0;2.2261,.5435,0;.4993,2.5426,0;-2.0996,3.0386,0;4.1546,-1.2679,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.6085,-4.5109,0;.1312,3.9081,0;-2.9664,3.5373,0;2.8334,-1.7724,0;2.4251,-2.6852,0;-.3675,3.0413,0;3.2418,-.8596,0;.5008,1.5426,0;4.9646,-.6815,0;2.3289,-.4512,0;-1.2343,3.54,0;3.0362,1.1299,0;1.3645,3.0439,0;-2.098,2.0386,0;4.2574,-2.2626,0;2.131,7.3842,0;-3.8331,4.036,0;2.0168,-3.5981,0;1.8799,4.3405,0;-.374,5.6372,0;2.6311,5.6441,0;.3753,6.9419,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.1521,-4.3067,0;2.0649,-4.7151,0;1.4043,-4.9673,0;-.3022,4.1574,0;.5646,3.6587,0;-3.2157,3.1039,0;-2.717,3.9707,0;2.377,-1.5682,0;3.2899,-1.9766,0;1.9687,-2.4811,0;2.8815,-2.8894,0;-.6169,2.6079,0;3.4459,-.4031,0;4.9132,-.1841,0;5.4211,-.8857,0;1.9239,-.7444,0;-1.2351,4.0399,0;2.631,7.385,0;-4.2658,3.7853,0;

Duplicates DB01883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01883.sdf

Formula	C₂₁H₃₀N₄O₅S₂
MW	482.61
InChIKey	LNLWXWOYQHAKTD-HRCHMLQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	1.4835
PSA	205.93
MR	130.057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.56415
PM7_Total_Energy_ev	-5560.92782
PM7_Electronic_Energy_ev	-51328.6968
PM7_Dipole_Debye	1.25755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	462.69
PM7_COSMO_Volue_cubic_ang	584.45
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	2.786502926310189
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-1-[(2~{S})-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1CC(C(=O)N2CCCC2C(=O)NC(C(=O)N)CCSC)NC(=O)CS)O
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CS
InChI	1/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/f/h23-24H,22H2
InChI_3D	1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:15,11,12,1,2,3,4,18,13,19,16,17,5,6,21,20,14,9,10,7,8,23,25,24,22,30,28,29,26,27,31,32/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s7s12;;s5;s9;;s18;s8s16;s10s18;s8s13s14;s10;s7s21;s9s20;d7;d8;d9;d10;s6;s17;s15s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s25;s30;s31;/rC:1.6299,4.7735,0;.126,5.6387,0;2.1311,5.6448,0;.6273,6.51,0;.6298,4.7749,0;1.6324,6.5174,0;2.2261,.5435,0;.4993,2.5426,0;-2.0996,3.0386,0;4.1546,-1.2679,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.6085,-4.5109,0;.1312,3.9081,0;-2.9664,3.5373,0;2.8334,-1.7724,0;2.4251,-2.6852,0;-.3675,3.0413,0;3.2418,-.8596,0;.5008,1.5426,0;4.9646,-.6815,0;2.3289,-.4512,0;-1.2343,3.54,0;3.0362,1.1299,0;1.3645,3.0439,0;-2.098,2.0386,0;4.2574,-2.2626,0;2.131,7.3842,0;-3.8331,4.036,0;2.0168,-3.5981,0;1.8799,4.3405,0;-.374,5.6372,0;2.6311,5.6441,0;.3753,6.9419,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.1521,-4.3067,0;2.0649,-4.7151,0;1.4043,-4.9673,0;-.3022,4.1574,0;.5646,3.6587,0;-3.2157,3.1039,0;-2.717,3.9707,0;2.377,-1.5682,0;3.2899,-1.9766,0;1.9687,-2.4811,0;2.8815,-2.8894,0;-.6169,2.6079,0;3.4459,-.4031,0;4.9132,-.1841,0;5.4211,-.8857,0;1.9239,-.7444,0;-1.2351,4.0399,0;2.631,7.385,0;-4.2658,3.7853,0;
Duplicates	DB01883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01883.sdf