CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06573 (5922)

Formula C₂₃H₄₁N₅O₅S

MW 499.67

InChIKey GTXSRFUZSLTDFX-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.2038

PSA 166.72

MR 141.684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.16144

PM7_Total_Energy_ev -5966.07244

PM7_Electronic_Energy_ev -60366.42906

PM7_Dipole_Debye 5.63384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 499.81

PM7_COSMO_Volue_cubic_ang 649.21

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.6143248439524203

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methyl-2-[[(2~{S})-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxo-imidazolidin-1-yl)butanoyl]amino]pentanamide

SMILES C1(=O)C(N(C(=O)N1CCC(C(=O)NC(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)S)C)(C)C

Canonical_SMILES CNC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCN1C(=O)N(C(C1=O)(C)C)C)S)CC(C)C

InChI 1/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/f/h24-26H

InChI_3D 1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,7,8,15,14,16,18,17,22,20,21,19,4,5,3,1,2,23,6,26,28,27,25,24,32,33,31,29,30,34/E:(1,2)(3,4,5)(6,7)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;;;;;;;;;;s16;s3;s4s17;s5s16;s9s10s17;s11s12s13s19;s1s2s18;s2s6s14;s3s15;s4s19;s5s20;d1;d2;d3;d4;d5;s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;s28;s34;/rC:;1.3131,.9519,0;7.626,2.3314,0;5.3105,1.7227,0;4.0173,.9509,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.7402,3.5649,0;2.963,4.9615,0;7.5285,4.5653,0;8.0338,3.2445,0;6.2076,4.06,0;.498,3.2926,0;8.6425,.929,0;2.3979,-.2228,0;4.1368,3.3421,0;1.5883,-.8097,0;6.7129,2.7392,0;4.7236,2.5324,0;3.2076,.364,0;3.5499,4.1518,0;7.1207,3.6523,0;1.0014,0,0;.5007,1.5426,0;7.7294,1.3368,0;6.3051,1.8261,0;3.9139,1.9455,0;-.5889,-.8082,0;2.2646,1.2597,0;8.4357,2.9183,0;4.9027,.8096,0;4.9304,.5431,0;3.7945,-.4457,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.0336,3.1601,0;2.4468,3.9698,0;2.3354,3.2715,0;2.5582,4.668,0;3.3679,5.2549,0;2.6696,5.3663,0;7.0719,4.7692,0;7.985,4.3614,0;7.7324,5.0219,0;8.2377,3.701,0;7.8299,2.7879,0;8.4903,3.0406,0;6.0037,3.6035,0;6.4115,4.5166,0;5.7511,4.2639,0;-.002,3.2918,0;.998,3.2934,0;.4973,3.7926,0;8.4386,.4724,0;8.8463,1.3855,0;9.099,.7251,0;2.1045,.182,0;2.6914,-.6277,0;3.7319,3.0487,0;4.5416,3.6355,0;1.1834,-1.1031,0;1.8817,-1.2145,0;6.2564,2.9431,0;5.1285,2.8258,0;2.9142,.7689,0;3.9547,4.4452,0;7.3245,1.0433,0;6.5986,1.4212,0;3.4574,2.1494,0;4.2918,-.394,0;

Duplicates DB06573

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06573.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06573.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06573.sdf

Formula	C₂₃H₄₁N₅O₅S
MW	499.67
InChIKey	GTXSRFUZSLTDFX-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.2038
PSA	166.72
MR	141.684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.16144
PM7_Total_Energy_ev	-5966.07244
PM7_Electronic_Energy_ev	-60366.42906
PM7_Dipole_Debye	5.63384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	499.81
PM7_COSMO_Volue_cubic_ang	649.21
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.6143248439524203
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methyl-2-[[(2~{S})-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxo-imidazolidin-1-yl)butanoyl]amino]pentanamide
SMILES	C1(=O)C(N(C(=O)N1CCC(C(=O)NC(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)S)C)(C)C
Canonical_SMILES	CNC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCN1C(=O)N(C(C1=O)(C)C)C)S)CC(C)C
InChI	1/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/f/h24-26H
InChI_3D	1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,7,8,15,14,16,18,17,22,20,21,19,4,5,3,1,2,23,6,26,28,27,25,24,32,33,31,29,30,34/E:(1,2)(3,4,5)(6,7)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;;;;;;;;;;s16;s3;s4s17;s5s16;s9s10s17;s11s12s13s19;s1s2s18;s2s6s14;s3s15;s4s19;s5s20;d1;d2;d3;d4;d5;s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;s28;s34;/rC:;1.3131,.9519,0;7.626,2.3314,0;5.3105,1.7227,0;4.0173,.9509,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.7402,3.5649,0;2.963,4.9615,0;7.5285,4.5653,0;8.0338,3.2445,0;6.2076,4.06,0;.498,3.2926,0;8.6425,.929,0;2.3979,-.2228,0;4.1368,3.3421,0;1.5883,-.8097,0;6.7129,2.7392,0;4.7236,2.5324,0;3.2076,.364,0;3.5499,4.1518,0;7.1207,3.6523,0;1.0014,0,0;.5007,1.5426,0;7.7294,1.3368,0;6.3051,1.8261,0;3.9139,1.9455,0;-.5889,-.8082,0;2.2646,1.2597,0;8.4357,2.9183,0;4.9027,.8096,0;4.9304,.5431,0;3.7945,-.4457,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.0336,3.1601,0;2.4468,3.9698,0;2.3354,3.2715,0;2.5582,4.668,0;3.3679,5.2549,0;2.6696,5.3663,0;7.0719,4.7692,0;7.985,4.3614,0;7.7324,5.0219,0;8.2377,3.701,0;7.8299,2.7879,0;8.4903,3.0406,0;6.0037,3.6035,0;6.4115,4.5166,0;5.7511,4.2639,0;-.002,3.2918,0;.998,3.2934,0;.4973,3.7926,0;8.4386,.4724,0;8.8463,1.3855,0;9.099,.7251,0;2.1045,.182,0;2.6914,-.6277,0;3.7319,3.0487,0;4.5416,3.6355,0;1.1834,-1.1031,0;1.8817,-1.2145,0;6.2564,2.9431,0;5.1285,2.8258,0;2.9142,.7689,0;3.9547,4.4452,0;7.3245,1.0433,0;6.5986,1.4212,0;3.4574,2.1494,0;4.2918,-.394,0;
Duplicates	DB06573
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06573.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06573.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06573.sdf