CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191900_s0_p0 (2534238)

Formula C₂₅H₃₆N₈O₅S

MW 560.67

InChIKey XBXWEBNFIIMXMN-JVVZZIMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.48

logP 3.5362

PSA 266.78

MR 147.034

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.66349

PM7_Total_Energy_ev -6700.27405

PM7_Electronic_Energy_ev -70783.82279

PM7_Dipole_Debye 1.44454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 505.94

PM7_COSMO_Volue_cubic_ang 682.1

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 3.0323316723383567

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-(4-hydroxyphenyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)O)C(=O)N)CCCCN)CCCNC(=N)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)O)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)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)/f/h28,30-33H,27,29H2

InChI_3D 1S/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)/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:(8,9)(10,11)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;s16;;s16;s18;s17;s18;s8s12;s13s19;s14s20;w15;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;/rC:;3.996,8.7686,0;2.8332,7.4809,0;3.2499,9.4423,0;2.0872,8.1545,0;1.0015,0,0;-.3065,.9518,0;3.7839,7.7913,0;2.2917,9.1387,0;1.3133,.9518,0;2.2648,1.2595,0;5.8249,5.9484,0;4.7202,4.9248,0;2.402,3.6497,0;-2.1884,5.2805,0;5.5345,2.8423,0;6.2767,2.1721,0;.2475,4.2479,0;4.7923,3.5125,0;.9897,3.5777,0;7.0189,1.502,0;-.4948,4.918,0;5.0827,6.6185,0;4.0501,4.1826,0;1.7319,2.9075,0;-2.9307,5.9507,0;6.7764,6.2561,0;-2.3977,4.3027,0;7.7611,.8318,0;2.4741,2.2373,0;4.4125,5.8763,0;3.3799,3.4404,0;-1.237,5.5882,0;3.007,.5893,0;5.6156,4.9705,0;5.6981,4.7156,0;2.0944,4.6012,0;1.5495,9.8088,0;.5008,1.5426,0;-.2944,-.4041,0;4.472,8.9218,0;2.7293,6.9918,0;3.356,9.9309,0;1.6119,7.9993,0;1.2949,-.4049,0;-.7821,1.1061,0;5.8696,3.2134,0;5.1994,2.4712,0;6.6118,2.5432,0;5.9416,1.801,0;-.0876,3.8767,0;.5825,4.619,0;5.1274,3.8836,0;4.4572,3.1414,0;1.3247,3.9488,0;.6546,3.2066,0;7.354,1.8731,0;6.6838,1.1309,0;-.8298,4.5469,0;-.1597,5.2891,0;5.4178,6.9896,0;3.679,4.5177,0;1.3968,2.5364,0;-2.826,6.4396,0;6.8811,6.745,0;7.1475,5.921,0;-2.8735,4.1488,0;-2.0266,3.9676,0;8.2368,.9856,0;7.6565,.3429,0;2.9498,2.3912,0;3.9236,5.981,0;3.5337,2.9647,0;-1.1323,6.0771,0;1.6542,10.2978,0;

Duplicates CHEMBL5191900_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p0.sdf

Formula	C₂₅H₃₆N₈O₅S
MW	560.67
InChIKey	XBXWEBNFIIMXMN-JVVZZIMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.48
logP	3.5362
PSA	266.78
MR	147.034
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.66349
PM7_Total_Energy_ev	-6700.27405
PM7_Electronic_Energy_ev	-70783.82279
PM7_Dipole_Debye	1.44454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	505.94
PM7_COSMO_Volue_cubic_ang	682.1
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	3.0323316723383567
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-(4-hydroxyphenyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)O)C(=O)N)CCCCN)CCCNC(=N)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)O)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)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)/f/h28,30-33H,27,29H2
InChI_3D	1S/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)/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:(8,9)(10,11)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;s16;;s16;s18;s17;s18;s8s12;s13s19;s14s20;w15;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;/rC:;3.996,8.7686,0;2.8332,7.4809,0;3.2499,9.4423,0;2.0872,8.1545,0;1.0015,0,0;-.3065,.9518,0;3.7839,7.7913,0;2.2917,9.1387,0;1.3133,.9518,0;2.2648,1.2595,0;5.8249,5.9484,0;4.7202,4.9248,0;2.402,3.6497,0;-2.1884,5.2805,0;5.5345,2.8423,0;6.2767,2.1721,0;.2475,4.2479,0;4.7923,3.5125,0;.9897,3.5777,0;7.0189,1.502,0;-.4948,4.918,0;5.0827,6.6185,0;4.0501,4.1826,0;1.7319,2.9075,0;-2.9307,5.9507,0;6.7764,6.2561,0;-2.3977,4.3027,0;7.7611,.8318,0;2.4741,2.2373,0;4.4125,5.8763,0;3.3799,3.4404,0;-1.237,5.5882,0;3.007,.5893,0;5.6156,4.9705,0;5.6981,4.7156,0;2.0944,4.6012,0;1.5495,9.8088,0;.5008,1.5426,0;-.2944,-.4041,0;4.472,8.9218,0;2.7293,6.9918,0;3.356,9.9309,0;1.6119,7.9993,0;1.2949,-.4049,0;-.7821,1.1061,0;5.8696,3.2134,0;5.1994,2.4712,0;6.6118,2.5432,0;5.9416,1.801,0;-.0876,3.8767,0;.5825,4.619,0;5.1274,3.8836,0;4.4572,3.1414,0;1.3247,3.9488,0;.6546,3.2066,0;7.354,1.8731,0;6.6838,1.1309,0;-.8298,4.5469,0;-.1597,5.2891,0;5.4178,6.9896,0;3.679,4.5177,0;1.3968,2.5364,0;-2.826,6.4396,0;6.8811,6.745,0;7.1475,5.921,0;-2.8735,4.1488,0;-2.0266,3.9676,0;8.2368,.9856,0;7.6565,.3429,0;2.9498,2.3912,0;3.9236,5.981,0;3.5337,2.9647,0;-1.1323,6.0771,0;1.6542,10.2978,0;
Duplicates	CHEMBL5191900_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191900_s0_p0.sdf