CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4284_s0_t1 (1675)

Formula C₂₁H₃₆N₄O₅S

MW 456.6

InChIKey SOWYJKWCYYMLSA-JKZKCNJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.5683

PSA 171.49

MR 123.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.97424

PM7_Total_Energy_ev -5464.91272

PM7_Electronic_Energy_ev -53241.29253

PM7_Dipole_Debye 7.47373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.664

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 444.8

PM7_COSMO_Volue_cubic_ang 585.28

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 7.664

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -4.261

PM7_Electronigativity_ev 4.261

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 2.667663972965031

OPENEYE_Name (2~{S})-2-[[(2~{S})-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanyl-butanoyl]amino]-~{N}-[(1~{R})-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methyl-pentanamide

SMILES c1(ccc(n1CCC(C(=O)NC(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)S)O)O

Canonical_SMILES CNC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCn1c(O)ccc1O)S)CC(C)C

InChI 1/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h7-8,12-14,17,26-27,31H,9-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/f/h22-24H

InChI_3D 1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h7-8,12-14,17,26-27,31H,9-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14-,17-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,6,7,14,16,15,20,18,19,1,2,17,4,5,3,21,23,25,24,22,26,27,29,30,28,31/E:(1,2)(3,4,5)(7,8)(15,16)(26,27)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s6;;;;;;;;;s14;s3;s4s15;s5s14;s8s9s15;s10s11s12s17;s1s2s16;s3s13;s4s17;s5s18;s1;s2;d3;d4;d5;s19;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s31;/rC:-.3065,.9518,0;1.3133,.9518,0;-.511,9.2731,0;.3584,7.0424,0;.4947,5.5426,0;;1.0015,0,0;3.3599,6.047,0;4.3584,7.0485,0;-.0123,10.1399,0;1.3531,10.508,0;1.7212,9.1426,0;-2.2431,9.2705,0;.4977,3.5426,0;2.3584,7.0454,0;.4993,2.5426,0;.3558,8.7744,0;1.3584,7.0439,0;.4962,4.5426,0;3.3584,7.047,0;.8544,9.6412,0;.5008,1.5426,0;-1.3763,8.7718,0;-.1429,7.9077,0;1.3599,6.0439,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.5125,10.2731,0;-.1403,6.1756,0;-.3721,6.0413,0;-.5038,4.5411,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8599,6.0462,0;3.8599,6.0477,0;3.3607,5.547,0;4.3592,6.5485,0;4.3577,7.5485,0;4.8584,7.0493,0;.237,10.5733,0;-.2617,9.7065,0;-.4457,10.3892,0;.9197,10.7574,0;1.7865,10.2587,0;1.6025,10.9414,0;1.9706,9.5759,0;1.4719,8.7092,0;2.1546,8.8932,0;-2.4924,8.8371,0;-1.9937,9.7039,0;-2.6765,9.5198,0;-.0023,3.5418,0;.9977,3.5434,0;2.3592,6.5454,0;2.3577,7.5454,0;.9993,2.5434,0;-.0007,2.5418,0;.7892,8.5251,0;1.3577,7.5439,0;.9962,4.5434,0;3.3577,7.547,0;-1.3755,8.2718,0;-.6429,7.9069,0;1.7933,5.7946,0;-1.6291,.9257,0;2.3694,1.7484,0;-.7544,4.9737,0;

Duplicates ChEBI4284_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4284_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4284_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4284_s0_t1.sdf

Formula	C₂₁H₃₆N₄O₅S
MW	456.6
InChIKey	SOWYJKWCYYMLSA-JKZKCNJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.5683
PSA	171.49
MR	123.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.97424
PM7_Total_Energy_ev	-5464.91272
PM7_Electronic_Energy_ev	-53241.29253
PM7_Dipole_Debye	7.47373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.664
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	444.8
PM7_COSMO_Volue_cubic_ang	585.28
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	7.664
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-4.261
PM7_Electronigativity_ev	4.261
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	2.667663972965031
OPENEYE_Name	(2~{S})-2-[[(2~{S})-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanyl-butanoyl]amino]-~{N}-[(1~{R})-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methyl-pentanamide
SMILES	c1(ccc(n1CCC(C(=O)NC(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)S)O)O
Canonical_SMILES	CNC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCn1c(O)ccc1O)S)CC(C)C
InChI	1/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h7-8,12-14,17,26-27,31H,9-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/f/h22-24H
InChI_3D	1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h7-8,12-14,17,26-27,31H,9-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14-,17-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,6,7,14,16,15,20,18,19,1,2,17,4,5,3,21,23,25,24,22,26,27,29,30,28,31/E:(1,2)(3,4,5)(7,8)(15,16)(26,27)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s6;;;;;;;;;s14;s3;s4s15;s5s14;s8s9s15;s10s11s12s17;s1s2s16;s3s13;s4s17;s5s18;s1;s2;d3;d4;d5;s19;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s31;/rC:-.3065,.9518,0;1.3133,.9518,0;-.511,9.2731,0;.3584,7.0424,0;.4947,5.5426,0;;1.0015,0,0;3.3599,6.047,0;4.3584,7.0485,0;-.0123,10.1399,0;1.3531,10.508,0;1.7212,9.1426,0;-2.2431,9.2705,0;.4977,3.5426,0;2.3584,7.0454,0;.4993,2.5426,0;.3558,8.7744,0;1.3584,7.0439,0;.4962,4.5426,0;3.3584,7.047,0;.8544,9.6412,0;.5008,1.5426,0;-1.3763,8.7718,0;-.1429,7.9077,0;1.3599,6.0439,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.5125,10.2731,0;-.1403,6.1756,0;-.3721,6.0413,0;-.5038,4.5411,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8599,6.0462,0;3.8599,6.0477,0;3.3607,5.547,0;4.3592,6.5485,0;4.3577,7.5485,0;4.8584,7.0493,0;.237,10.5733,0;-.2617,9.7065,0;-.4457,10.3892,0;.9197,10.7574,0;1.7865,10.2587,0;1.6025,10.9414,0;1.9706,9.5759,0;1.4719,8.7092,0;2.1546,8.8932,0;-2.4924,8.8371,0;-1.9937,9.7039,0;-2.6765,9.5198,0;-.0023,3.5418,0;.9977,3.5434,0;2.3592,6.5454,0;2.3577,7.5454,0;.9993,2.5434,0;-.0007,2.5418,0;.7892,8.5251,0;1.3577,7.5439,0;.9962,4.5434,0;3.3577,7.547,0;-1.3755,8.2718,0;-.6429,7.9069,0;1.7933,5.7946,0;-1.6291,.9257,0;2.3694,1.7484,0;-.7544,4.9737,0;
Duplicates	ChEBI4284_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4284_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4284_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4284_s0_t1.sdf