CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07299_p0 (6713)

Formula C₂₀H₃₆N₆O₃S

MW 440.6

InChIKey ZXELQWLUDMEUHS-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.5317

PSA 180.47

MR 118.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.29108

PM7_Total_Energy_ev -5122.62525

PM7_Electronic_Energy_ev -45423.12875

PM7_Dipole_Debye 6.67352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 490.59

PM7_COSMO_Volue_cubic_ang 566.42

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.607

PM7_Electronigativity_ev 5.607

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.9485617935192163

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-4-(diaminomethylamino)-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide

SMILES c1csc(n1)C(=O)C(CCCNC(N)N)NC(=O)C(C(C)C)NC(=O)CCC(C)C

Canonical_SMILES CC(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(N)N)C(C)C)C

InChI 1/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/f/h25-26H

InChI_3D 1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1

AuxInfo 1/1/N:7,8,9,10,13,14,12,11,15,1,2,18,19,16,5,17,4,6,3,20,22,23,21,26,24,25,28,27,29,30/E:(1,2)(3,4)(21,22)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;s5;s11;;s13;s13;s4s14;s6;s7s8s12;s9s10s17;;s1d3;s20;s20;s6s16;s5s17;s15s20;d4;d5;d6;s2s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s25;s26;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.9782,1.4905,0;.8781,4.7336,0;1.9018,3.629,0;-.6785,7.4862,0;-2.0909,7.4141,0;3.9842,4.4434,0;3.9121,5.8558,0;.1359,5.4038,0;-.6064,6.0739,0;5.1431,2.0499,0;4.1652,2.2591,0;6.121,1.8407,0;3.1874,2.4683,0;2.5719,4.3713,0;-1.3486,6.744,0;3.242,5.1135,0;7.4066,.68,0;1.0014,0,0;8.3581,.9878,0;7.7144,-.2714,0;2.2095,2.6776,0;1.8296,5.0414,0;7.0989,1.6315,0;3.7204,.8204,0;.6689,3.7558,0;.9239,3.8382,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3074,7.1512,0;-1.0496,7.8213,0;-.3434,7.8574,0;-1.7558,7.7852,0;-2.4259,7.043,0;-2.462,7.7492,0;4.3193,4.8145,0;3.6492,4.0723,0;4.3554,4.1084,0;3.541,6.1908,0;4.2832,5.5207,0;4.2472,6.2269,0;-.1992,5.0326,0;.4709,5.7749,0;-.2713,6.445,0;-.9414,5.7027,0;5.0385,1.561,0;5.2477,2.5389,0;4.2699,2.7481,0;4.0606,1.7702,0;6.0164,1.3518,0;6.2256,2.3296,0;3.292,2.9573,0;2.943,4.0362,0;-1.6837,6.3729,0;2.8709,5.4486,0;6.9309,.5262,0;8.4627,1.4767,0;8.7292,.6527,0;8.2033,-.376,0;7.3793,-.6426,0;1.8744,2.3064,0;1.9342,5.5303,0;7.4339,2.0026,0;

Duplicates DB07299_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p0.sdf

Formula	C₂₀H₃₆N₆O₃S
MW	440.6
InChIKey	ZXELQWLUDMEUHS-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.5317
PSA	180.47
MR	118.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.29108
PM7_Total_Energy_ev	-5122.62525
PM7_Electronic_Energy_ev	-45423.12875
PM7_Dipole_Debye	6.67352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	490.59
PM7_COSMO_Volue_cubic_ang	566.42
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.607
PM7_Electronigativity_ev	5.607
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.9485617935192163
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-4-(diaminomethylamino)-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide
SMILES	c1csc(n1)C(=O)C(CCCNC(N)N)NC(=O)C(C(C)C)NC(=O)CCC(C)C
Canonical_SMILES	CC(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(N)N)C(C)C)C
InChI	1/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/f/h25-26H
InChI_3D	1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
AuxInfo	1/1/N:7,8,9,10,13,14,12,11,15,1,2,18,19,16,5,17,4,6,3,20,22,23,21,26,24,25,28,27,29,30/E:(1,2)(3,4)(21,22)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;s5;s11;;s13;s13;s4s14;s6;s7s8s12;s9s10s17;;s1d3;s20;s20;s6s16;s5s17;s15s20;d4;d5;d6;s2s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s25;s26;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.9782,1.4905,0;.8781,4.7336,0;1.9018,3.629,0;-.6785,7.4862,0;-2.0909,7.4141,0;3.9842,4.4434,0;3.9121,5.8558,0;.1359,5.4038,0;-.6064,6.0739,0;5.1431,2.0499,0;4.1652,2.2591,0;6.121,1.8407,0;3.1874,2.4683,0;2.5719,4.3713,0;-1.3486,6.744,0;3.242,5.1135,0;7.4066,.68,0;1.0014,0,0;8.3581,.9878,0;7.7144,-.2714,0;2.2095,2.6776,0;1.8296,5.0414,0;7.0989,1.6315,0;3.7204,.8204,0;.6689,3.7558,0;.9239,3.8382,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3074,7.1512,0;-1.0496,7.8213,0;-.3434,7.8574,0;-1.7558,7.7852,0;-2.4259,7.043,0;-2.462,7.7492,0;4.3193,4.8145,0;3.6492,4.0723,0;4.3554,4.1084,0;3.541,6.1908,0;4.2832,5.5207,0;4.2472,6.2269,0;-.1992,5.0326,0;.4709,5.7749,0;-.2713,6.445,0;-.9414,5.7027,0;5.0385,1.561,0;5.2477,2.5389,0;4.2699,2.7481,0;4.0606,1.7702,0;6.0164,1.3518,0;6.2256,2.3296,0;3.292,2.9573,0;2.943,4.0362,0;-1.6837,6.3729,0;2.8709,5.4486,0;6.9309,.5262,0;8.4627,1.4767,0;8.7292,.6527,0;8.2033,-.376,0;7.3793,-.6426,0;1.8744,2.3064,0;1.9342,5.5303,0;7.4339,2.0026,0;
Duplicates	DB07299_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07299_p0.sdf