CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02620 (2900)

Formula C₁₉H₂₇N₅O₅S₂

MW 469.57

InChIKey OMSKFAYIWROESZ-IEXXZPRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP 2.2698

PSA 200.98

MR 118.743

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.34247

PM7_Total_Energy_ev -5460.55509

PM7_Electronic_Energy_ev -46644.93508

PM7_Dipole_Debye 10.37887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 453.82

PM7_COSMO_Volue_cubic_ang 550.64

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 3.8563421891604674

OPENEYE_Name 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid

SMILES c1cnc(c(n1)C(=O)NC2CCC(CC2)C(=O)NCCSSCCNC(=O)C)C(=O)O

Canonical_SMILES CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@H](CC1)NC(=O)c1nccnc1C(=O)O

InChI 1/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/f/h20,23-24,28H

InChI_3D 1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14-

AuxInfo 1/1/N:15,9,10,11,12,1,2,17,16,19,18,8,13,14,3,4,7,5,6,24,20,21,23,22,28,27,25,26,29,31,30/E:(2,3)(4,5)(28,29)/F:15,9,10,11,12,1,2,17,16,19,18,8,13,14,3,4,7,5,6,24,20,21,23,22,28,27,25,29,26,31,30/E:(2,3)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s4;;;;;s9;s10;s7s9s10;s11s12;s8;;;s16;s17;s1d3;s2d4;s5s14;s7s16;s8s17;d5;d6;d7;d8;s6;s18;s19s30;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;s29;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;2.6023,1.5026,0;6.3061,-5.1513,0;11.4763,-11.1737,0;3.8096,-4.0956,0;5.4419,-3.5077,0;3.469,-3.1499,0;5.1013,-2.562,0;4.7943,-4.2697,0;4.1131,-2.3783,0;12.3402,-11.6774,0;7.1656,-6.655,0;10.6168,-9.6699,0;8.0295,-7.1587,0;9.7529,-9.1662,0;.8674,-.4976,0;.8674,1.5126,0;2.5987,-1.5012,0;6.3018,-6.1513,0;11.4806,-10.1737,0;3.4668,-.0024,0;3.4668,1.0001,0;7.1743,-4.655,0;10.6081,-11.6699,0;2.6052,2.5026,0;8.8934,-7.6625,0;8.889,-8.6625,0;-.4327,-.2506,0;-.4337,1.2538,0;3.8089,-4.5956,0;3.317,-4.1813,0;5.876,-3.2596,0;5.7613,-3.8924,0;3.0356,-3.3993,0;3.1473,-2.7671,0;5.1049,-2.062,0;5.5942,-2.4778,0;4.6222,-4.7392,0;4.2866,-1.9094,0;12.0883,-12.1093,0;12.592,-11.2455,0;12.7721,-11.9293,0;7.4175,-6.2231,0;6.9138,-7.0869,0;10.3649,-10.1019,0;10.8686,-9.238,0;7.7776,-7.5907,0;8.2814,-6.7268,0;10.0048,-8.7343,0;9.501,-9.5981,0;2.1654,-1.7506,0;5.8677,-6.3994,0;11.9147,-9.9255,0;3.0389,2.7513,0;

Duplicates DB02620

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02620.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02620.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02620.sdf

Formula	C₁₉H₂₇N₅O₅S₂
MW	469.57
InChIKey	OMSKFAYIWROESZ-IEXXZPRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	2.2698
PSA	200.98
MR	118.743
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.34247
PM7_Total_Energy_ev	-5460.55509
PM7_Electronic_Energy_ev	-46644.93508
PM7_Dipole_Debye	10.37887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	453.82
PM7_COSMO_Volue_cubic_ang	550.64
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	3.8563421891604674
OPENEYE_Name	3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid
SMILES	c1cnc(c(n1)C(=O)NC2CCC(CC2)C(=O)NCCSSCCNC(=O)C)C(=O)O
Canonical_SMILES	CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@H](CC1)NC(=O)c1nccnc1C(=O)O
InChI	1/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/f/h20,23-24,28H
InChI_3D	1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14-
AuxInfo	1/1/N:15,9,10,11,12,1,2,17,16,19,18,8,13,14,3,4,7,5,6,24,20,21,23,22,28,27,25,26,29,31,30/E:(2,3)(4,5)(28,29)/F:15,9,10,11,12,1,2,17,16,19,18,8,13,14,3,4,7,5,6,24,20,21,23,22,28,27,25,29,26,31,30/E:(2,3)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s4;;;;;s9;s10;s7s9s10;s11s12;s8;;;s16;s17;s1d3;s2d4;s5s14;s7s16;s8s17;d5;d6;d7;d8;s6;s18;s19s30;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;s29;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;2.6023,1.5026,0;6.3061,-5.1513,0;11.4763,-11.1737,0;3.8096,-4.0956,0;5.4419,-3.5077,0;3.469,-3.1499,0;5.1013,-2.562,0;4.7943,-4.2697,0;4.1131,-2.3783,0;12.3402,-11.6774,0;7.1656,-6.655,0;10.6168,-9.6699,0;8.0295,-7.1587,0;9.7529,-9.1662,0;.8674,-.4976,0;.8674,1.5126,0;2.5987,-1.5012,0;6.3018,-6.1513,0;11.4806,-10.1737,0;3.4668,-.0024,0;3.4668,1.0001,0;7.1743,-4.655,0;10.6081,-11.6699,0;2.6052,2.5026,0;8.8934,-7.6625,0;8.889,-8.6625,0;-.4327,-.2506,0;-.4337,1.2538,0;3.8089,-4.5956,0;3.317,-4.1813,0;5.876,-3.2596,0;5.7613,-3.8924,0;3.0356,-3.3993,0;3.1473,-2.7671,0;5.1049,-2.062,0;5.5942,-2.4778,0;4.6222,-4.7392,0;4.2866,-1.9094,0;12.0883,-12.1093,0;12.592,-11.2455,0;12.7721,-11.9293,0;7.4175,-6.2231,0;6.9138,-7.0869,0;10.3649,-10.1019,0;10.8686,-9.238,0;7.7776,-7.5907,0;8.2814,-6.7268,0;10.0048,-8.7343,0;9.501,-9.5981,0;2.1654,-1.7506,0;5.8677,-6.3994,0;11.9147,-9.9255,0;3.0389,2.7513,0;
Duplicates	DB02620
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02620.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02620.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02620.sdf