CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02295_p7 (2560)

Formula C₂₅H₃₅N₈O₄S

MW 543.66

InChIKey VDYCDKRATGWFDA-DXHXUMDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.66

logP 2.5266

PSA 171.83

MR 149.899

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.13862

PM7_Total_Energy_ev -6384.03742

PM7_Electronic_Energy_ev -59163.44988

PM7_Dipole_Debye 29.81901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 564.02

PM7_COSMO_Volue_cubic_ang 650.92

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 6.241

PM7_Global_Hardness_ev 3.1205

PM7_Global_Softness_ev 0.3204614645088928

PM7_Chemical_Potential_ev -6.6255

PM7_Electronigativity_ev 6.6255

PM7_Back_Donation_Energy_ev -0.780125

PM7_Electrophilicity_ev 7.033688551514181

OPENEYE_Name 3-[[2-[[4-[(4-formamido-1-methyl-pyrrole-2-carbonyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-5-isopropyl-thiazole-4-carbonyl]amino]propyl-dimethyl-ammonium

SMILES c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3nc(c(s3)C(C)C)C(=O)NCCC[NH+](C)C)C)NC=O

Canonical_SMILES O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCC[NH+](C)C

InChI 1/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)/p+1/fC25H35N8O4S/h26-28,30-31H/q+1

InChI_3D 1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)/p+1

AuxInfo 1/1/N:16,17,20,21,18,19,22,23,24,1,2,3,4,12,25,5,6,8,9,7,10,14,15,13,11,32,29,30,26,31,33,27,28,34,36,37,35,38/E:(1,2)(3,4)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;s2d4;;d1;d2;d7;;;s7;s8;s9;;;;;;;;s22;s22;s10s16s17;s7d11;s3s8s18;s4s9s19;s5s12;s6s14;s11s15;s13s23;s20s21s24;d12;d13;d14;d15;s10s11;s1;s2;s3;s4;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;/rC:;-3.2605,1.8523,0;1.3133,.9518,0;-3.7611,.3096,0;1.0015,0,0;-2.9517,.8996,0;-5.5251,5.9262,0;-.3065,.9518,0;-4.2604,1.8505,0;-6.334,5.3383,0;-5.0262,4.383,0;1.1805,-1.7228,0;-5.523,7.6762,0;-1.2577,1.2604,0;-4.8472,2.6602,0;-6.9724,6.6003,0;-7.596,4.7,0;.4993,2.5426,0;-5.5253,.5936,0;-3.6515,12.174,0;-4.6503,13.1752,0;-4.6539,10.1752,0;-4.6551,9.1752,0;-4.6527,11.1752,0;-7.2842,5.6501,0;-4.7164,5.3356,0;.5008,1.5426,0;-4.5736,.9004,0;1.5883,-.8097,0;-2.0006,.591,0;-4.4394,3.5733,0;-4.6563,8.1752,0;-4.6515,12.1752,0;.1858,-1.8261,0;-6.3884,8.1773,0;-1.466,2.2385,0;-5.8418,2.5569,0;-6.0306,4.3852,0;-.2944,-.4041,0;-2.9668,2.257,0;1.789,1.1056,0;-3.7608,-.1904,0;1.4739,-2.1276,0;-6.4973,6.4444,0;-7.4475,6.7562,0;-6.8165,7.0753,0;-8.0711,4.8559,0;-7.1209,4.5441,0;-7.7519,4.2249,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-5.6787,1.0695,0;-5.3719,.1177,0;-6.0012,.4402,0;-3.6521,11.674,0;-3.6509,12.674,0;-3.1515,12.1734,0;-4.1503,13.1746,0;-5.1503,13.1758,0;-4.6497,13.6752,0;-4.1539,10.1746,0;-5.1539,10.1758,0;-5.1551,9.1758,0;-4.1551,9.1746,0;-4.1527,11.1746,0;-5.1527,11.1758,0;-7.7593,5.806,0;2.0856,-.7581,0;-1.8964,.102,0;-3.942,3.625,0;-4.2236,7.9246,0;-5.1515,12.1758,0;

Duplicates DB02295_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p7.sdf

Formula	C₂₅H₃₅N₈O₄S
MW	543.66
InChIKey	VDYCDKRATGWFDA-DXHXUMDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.66
logP	2.5266
PSA	171.83
MR	149.899
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.13862
PM7_Total_Energy_ev	-6384.03742
PM7_Electronic_Energy_ev	-59163.44988
PM7_Dipole_Debye	29.81901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	564.02
PM7_COSMO_Volue_cubic_ang	650.92
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	6.241
PM7_Global_Hardness_ev	3.1205
PM7_Global_Softness_ev	0.3204614645088928
PM7_Chemical_Potential_ev	-6.6255
PM7_Electronigativity_ev	6.6255
PM7_Back_Donation_Energy_ev	-0.780125
PM7_Electrophilicity_ev	7.033688551514181
OPENEYE_Name	3-[[2-[[4-[(4-formamido-1-methyl-pyrrole-2-carbonyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-5-isopropyl-thiazole-4-carbonyl]amino]propyl-dimethyl-ammonium
SMILES	c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3nc(c(s3)C(C)C)C(=O)NCCC[NH+](C)C)C)NC=O
Canonical_SMILES	O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCC[NH+](C)C
InChI	1/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)/p+1/fC25H35N8O4S/h26-28,30-31H/q+1
InChI_3D	1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)/p+1
AuxInfo	1/1/N:16,17,20,21,18,19,22,23,24,1,2,3,4,12,25,5,6,8,9,7,10,14,15,13,11,32,29,30,26,31,33,27,28,34,36,37,35,38/E:(1,2)(3,4)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;s2d4;;d1;d2;d7;;;s7;s8;s9;;;;;;;;s22;s22;s10s16s17;s7d11;s3s8s18;s4s9s19;s5s12;s6s14;s11s15;s13s23;s20s21s24;d12;d13;d14;d15;s10s11;s1;s2;s3;s4;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;/rC:;-3.2605,1.8523,0;1.3133,.9518,0;-3.7611,.3096,0;1.0015,0,0;-2.9517,.8996,0;-5.5251,5.9262,0;-.3065,.9518,0;-4.2604,1.8505,0;-6.334,5.3383,0;-5.0262,4.383,0;1.1805,-1.7228,0;-5.523,7.6762,0;-1.2577,1.2604,0;-4.8472,2.6602,0;-6.9724,6.6003,0;-7.596,4.7,0;.4993,2.5426,0;-5.5253,.5936,0;-3.6515,12.174,0;-4.6503,13.1752,0;-4.6539,10.1752,0;-4.6551,9.1752,0;-4.6527,11.1752,0;-7.2842,5.6501,0;-4.7164,5.3356,0;.5008,1.5426,0;-4.5736,.9004,0;1.5883,-.8097,0;-2.0006,.591,0;-4.4394,3.5733,0;-4.6563,8.1752,0;-4.6515,12.1752,0;.1858,-1.8261,0;-6.3884,8.1773,0;-1.466,2.2385,0;-5.8418,2.5569,0;-6.0306,4.3852,0;-.2944,-.4041,0;-2.9668,2.257,0;1.789,1.1056,0;-3.7608,-.1904,0;1.4739,-2.1276,0;-6.4973,6.4444,0;-7.4475,6.7562,0;-6.8165,7.0753,0;-8.0711,4.8559,0;-7.1209,4.5441,0;-7.7519,4.2249,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-5.6787,1.0695,0;-5.3719,.1177,0;-6.0012,.4402,0;-3.6521,11.674,0;-3.6509,12.674,0;-3.1515,12.1734,0;-4.1503,13.1746,0;-5.1503,13.1758,0;-4.6497,13.6752,0;-4.1539,10.1746,0;-5.1539,10.1758,0;-5.1551,9.1758,0;-4.1551,9.1746,0;-4.1527,11.1746,0;-5.1527,11.1758,0;-7.7593,5.806,0;2.0856,-.7581,0;-1.8964,.102,0;-3.942,3.625,0;-4.2236,7.9246,0;-5.1515,12.1758,0;
Duplicates	DB02295_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p7.sdf