CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191900_s0_p7 (2534239)

Formula C₂₅H₃₈N₈O₅S

MW 562.69

InChIKey XBXWEBNFIIMXMN-WCTFXQBFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.48

logP 2.3333

PSA 270.57

MR 149.255

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.58611

PM7_Total_Energy_ev -6714.09585

PM7_Electronic_Energy_ev -69464.59014

PM7_Dipole_Debye 25.39829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.359

PM7_LUMO_Energy_ev -5.559

PM7_COSMO_Area_square_ang 542.16

PM7_COSMO_Volue_cubic_ang 680.37

PM7_Electron_Affinity_ev 5.559

PM7_Ionization_Energy_ev 12.359

PM7_Energy_Gap_ev 6.8

PM7_Global_Hardness_ev 3.4

PM7_Global_Softness_ev 0.29411764705882354

PM7_Chemical_Potential_ev -8.959

PM7_Electronigativity_ev 8.959

PM7_Back_Donation_Energy_ev -0.85

PM7_Electrophilicity_ev 11.8034825

OPENEYE_Name [amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-1-(4-hydroxyphenyl)-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium

SMILES c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)O)C(=O)N)CCCC[NH3+])CCCNC(=[NH2+])N

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)O)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N

InChI 1/C25H36N8O5S/c26-12-2-1-5-17(23(37)33-20(21(27)35)15-8-10-16(34)11-9-15)31-22(36)18(6-3-13-30-25(28)29)32-24(38)19-7-4-14-39-19/h4,7-11,14,17-18,20,34H,1-3,5-6,12-13,26H2,(H2,27,35)(H,31,36)(H,32,38)(H,33,37)(H4,28,29,30)/p+2/fC25H38N8O5S/h26,30-33H,27-29H2/q+2

InChI_3D 1S/C25H37N8O5S/c26-12-2-1-5-17(23(37)33-20(21(27)35)15-8-10-16(34)11-9-15)31-22(36)18(6-3-13-30-25(28)29)32-24(38)19-7-4-14-39-19/h4,7-11,14,17-18,20,30,34H,1-3,5-6,12-13,26,28-29H2,(H2,27,35)(H,31,36)(H,32,38)(H,33,37)/p+1/t17-,18-,20-/m0/s1

AuxInfo 1/1/N:16,17,18,1,19,20,6,2,3,4,5,21,22,7,8,9,24,25,10,23,12,14,13,11,15,29,27,26,28,33,32,30,31,38,35,37,36,34,39/E:(8,9)(10,11)(28,29)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;s16;;s16;s18;s17;s18;s8s12;s13s19;s14s20;d15;s12;s15;s21;s11s25;s13s23;s14s24;s15s22;d11;d12;d13;d14;s9;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s26;s29;/rC:;3.7587,8.8194,0;4.2925,7.1686,0;4.7151,9.1287,0;5.249,7.4779,0;1.0015,0,0;-.3065,.9518,0;3.5522,7.8409,0;5.4651,8.4595,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;-.0706,4.0419,0;-1.0221,3.7342,0;5.3285,3.1604,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;6.28,3.4681,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;8.9252,3.4133,0;.1934,7.665,0;7.7644,2.1277,0;-2.9251,3.1189,0;2.4741,2.2373,0;2.1948,6.351,0;2.14,3.7058,0;7.2315,3.7758,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;.5008,1.5426,0;-.2944,-.4041,0;3.3871,9.1539,0;4.1872,6.6798,0;4.8183,9.6179,0;5.6191,7.1417,0;1.2949,-.4049,0;-.7821,1.1061,0;-.2245,4.5177,0;.0832,3.5662,0;-1.176,4.21,0;-.8683,3.2585,0;5.4824,2.6846,0;5.1747,3.6361,0;.727,4.8253,0;1.0347,3.8739,0;4.5309,2.377,0;4.2232,3.3285,0;-2.1275,3.9023,0;-1.8198,2.9508,0;6.4339,2.9923,0;6.1262,3.9438,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;.2981,8.1539,0;-.2823,7.5111,0;8.1355,1.7926,0;7.2887,1.9739,0;-3.0789,3.5946,0;-2.7713,2.6431,0;2.103,2.5724,0;2.6838,6.2463,0;1.8049,3.3347,0;7.3362,4.2647,0;6.5213,9.2561,0;9.2963,3.0782,0;-3.4009,2.965,0;

Duplicates CHEMBL5191900_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p7.sdf

Formula	C₂₅H₃₈N₈O₅S
MW	562.69
InChIKey	XBXWEBNFIIMXMN-WCTFXQBFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.48
logP	2.3333
PSA	270.57
MR	149.255
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.58611
PM7_Total_Energy_ev	-6714.09585
PM7_Electronic_Energy_ev	-69464.59014
PM7_Dipole_Debye	25.39829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.359
PM7_LUMO_Energy_ev	-5.559
PM7_COSMO_Area_square_ang	542.16
PM7_COSMO_Volue_cubic_ang	680.37
PM7_Electron_Affinity_ev	5.559
PM7_Ionization_Energy_ev	12.359
PM7_Energy_Gap_ev	6.8
PM7_Global_Hardness_ev	3.4
PM7_Global_Softness_ev	0.29411764705882354
PM7_Chemical_Potential_ev	-8.959
PM7_Electronigativity_ev	8.959
PM7_Back_Donation_Energy_ev	-0.85
PM7_Electrophilicity_ev	11.8034825
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-1-(4-hydroxyphenyl)-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)O)C(=O)N)CCCC[NH3+])CCCNC(=[NH2+])N
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)O)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N
InChI	1/C25H36N8O5S/c26-12-2-1-5-17(23(37)33-20(21(27)35)15-8-10-16(34)11-9-15)31-22(36)18(6-3-13-30-25(28)29)32-24(38)19-7-4-14-39-19/h4,7-11,14,17-18,20,34H,1-3,5-6,12-13,26H2,(H2,27,35)(H,31,36)(H,32,38)(H,33,37)(H4,28,29,30)/p+2/fC25H38N8O5S/h26,30-33H,27-29H2/q+2
InChI_3D	1S/C25H37N8O5S/c26-12-2-1-5-17(23(37)33-20(21(27)35)15-8-10-16(34)11-9-15)31-22(36)18(6-3-13-30-25(28)29)32-24(38)19-7-4-14-39-19/h4,7-11,14,17-18,20,30,34H,1-3,5-6,12-13,26,28-29H2,(H2,27,35)(H,31,36)(H,32,38)(H,33,37)/p+1/t17-,18-,20-/m0/s1
AuxInfo	1/1/N:16,17,18,1,19,20,6,2,3,4,5,21,22,7,8,9,24,25,10,23,12,14,13,11,15,29,27,26,28,33,32,30,31,38,35,37,36,34,39/E:(8,9)(10,11)(28,29)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;s16;;s16;s18;s17;s18;s8s12;s13s19;s14s20;d15;s12;s15;s21;s11s25;s13s23;s14s24;s15s22;d11;d12;d13;d14;s9;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s26;s29;/rC:;3.7587,8.8194,0;4.2925,7.1686,0;4.7151,9.1287,0;5.249,7.4779,0;1.0015,0,0;-.3065,.9518,0;3.5522,7.8409,0;5.4651,8.4595,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;-.0706,4.0419,0;-1.0221,3.7342,0;5.3285,3.1604,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;6.28,3.4681,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;8.9252,3.4133,0;.1934,7.665,0;7.7644,2.1277,0;-2.9251,3.1189,0;2.4741,2.2373,0;2.1948,6.351,0;2.14,3.7058,0;7.2315,3.7758,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;.5008,1.5426,0;-.2944,-.4041,0;3.3871,9.1539,0;4.1872,6.6798,0;4.8183,9.6179,0;5.6191,7.1417,0;1.2949,-.4049,0;-.7821,1.1061,0;-.2245,4.5177,0;.0832,3.5662,0;-1.176,4.21,0;-.8683,3.2585,0;5.4824,2.6846,0;5.1747,3.6361,0;.727,4.8253,0;1.0347,3.8739,0;4.5309,2.377,0;4.2232,3.3285,0;-2.1275,3.9023,0;-1.8198,2.9508,0;6.4339,2.9923,0;6.1262,3.9438,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;.2981,8.1539,0;-.2823,7.5111,0;8.1355,1.7926,0;7.2887,1.9739,0;-3.0789,3.5946,0;-2.7713,2.6431,0;2.103,2.5724,0;2.6838,6.2463,0;1.8049,3.3347,0;7.3362,4.2647,0;6.5213,9.2561,0;9.2963,3.0782,0;-3.4009,2.965,0;
Duplicates	CHEMBL5191900_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p7.sdf