CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196094_s0_p7 (2538853)

Formula C₂₉H₄₈N₉O₅S

MW 634.82

InChIKey DUVPAADKVRSAMT-NNLWFEFENA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.74

logP 1.151

PSA 264.01

MR 172.298

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 353.50688

PM7_Total_Energy_ev -7517.17305

PM7_Electronic_Energy_ev -79761.95345

PM7_Dipole_Debye 35.67963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.044

PM7_LUMO_Energy_ev -6.753

PM7_COSMO_Area_square_ang 673.5

PM7_COSMO_Volue_cubic_ang 793.94

PM7_Electron_Affinity_ev 6.753

PM7_Ionization_Energy_ev 13.044

PM7_Energy_Gap_ev 6.291

PM7_Global_Hardness_ev 3.1455

PM7_Global_Softness_ev 0.3179144810046098

PM7_Chemical_Potential_ev -9.8985

PM7_Electronigativity_ev 9.8985

PM7_Back_Donation_Energy_ev -0.786375

PM7_Electrophilicity_ev 15.574678469241775

OPENEYE_Name 2-[4-[(1~{S})-2-amino-1-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(thiophene-2-carbonylamino)pentanoyl]amino]-6-azaniumyl-hexanoyl]amino]-2-oxo-ethyl]phenoxy]ethyl-dimethyl-ammonium

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

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

InChI 1/C29H45N9O5S/c1-38(2)16-17-43-20-12-10-19(11-13-20)24(25(31)39)37-27(41)21(7-3-4-14-30)35-26(40)22(8-5-15-34-29(32)33)36-28(42)23-9-6-18-44-23/h6,9-13,18,21-22,24H,3-5,7-8,14-17,30H2,1-2H3,(H2,31,39)(H,35,40)(H,36,42)(H,37,41)(H4,32,33,34)/p+3/fC29H48N9O5S/h30,34-38H,31-33H2/q+3

InChI_3D 1S/C29H46N9O5S/c1-38(2)16-17-43-20-12-10-19(11-13-20)24(25(31)39)37-27(41)21(7-3-4-14-30)35-26(40)22(8-5-15-34-29(32)33)36-28(42)23-9-6-18-44-23/h6,9-13,18,21-22,24,34H,3-5,7-8,14-17,30,32-33H2,1-2H3,(H2,31,39)(H,35,40)(H,36,42)(H,37,41)/p+2/t21-,22-,24-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,1,21,22,6,2,3,4,5,23,24,25,26,7,8,9,28,29,10,27,12,14,13,11,15,33,31,30,32,37,36,34,35,38,40,42,41,39,43,44/E:(1,2)(10,11)(12,13)(32,33)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;;s18;;s18;s20;s19;s20;;s25;s8s12;s13s21;s14s22;d15;s12;s15;s23;s11s29;s13s27;s14s28;s15s24;s16s17s25;d11;d12;d13;d14;s9s26;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s30;s33;s38;/rC:;4.2925,7.1686,0;3.7587,8.8194,0;5.249,7.4779,0;4.7151,9.1287,0;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;1.5795,8.254,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;7.9731,6.0144,0;9.3854,6.0865,0;-.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;7.901,7.4268,0;7.1588,8.097,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;8.9252,3.4133,0;.6016,8.4632,0;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;8.6432,6.7566,0;3.007,.5893,0;2.2496,8.9962,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;.5008,1.5426,0;-.2944,-.4041,0;4.1872,6.6798,0;3.3871,9.1539,0;5.6191,7.1417,0;4.8183,9.6179,0;1.2949,-.4049,0;-.7821,1.1061,0;7.602,6.3495,0;8.3442,5.6794,0;7.638,5.6433,0;9.0503,5.7154,0;9.7205,6.4576,0;9.7565,5.7514,0;.0832,3.5662,0;-.2245,4.5177,0;-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;7.5659,7.0557,0;8.2361,7.7979,0;7.4939,8.4681,0;6.8237,7.7259,0;1.4114,7.1486,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;.2665,8.0921,0;.4478,8.939,0;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;9.2963,3.0782,0;-3.4009,2.965,0;8.9783,7.1278,0;

Duplicates CHEMBL5196094_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p7.sdf

Formula	C₂₉H₄₈N₉O₅S
MW	634.82
InChIKey	DUVPAADKVRSAMT-NNLWFEFENA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.74
logP	1.151
PSA	264.01
MR	172.298
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	353.50688
PM7_Total_Energy_ev	-7517.17305
PM7_Electronic_Energy_ev	-79761.95345
PM7_Dipole_Debye	35.67963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.044
PM7_LUMO_Energy_ev	-6.753
PM7_COSMO_Area_square_ang	673.5
PM7_COSMO_Volue_cubic_ang	793.94
PM7_Electron_Affinity_ev	6.753
PM7_Ionization_Energy_ev	13.044
PM7_Energy_Gap_ev	6.291
PM7_Global_Hardness_ev	3.1455
PM7_Global_Softness_ev	0.3179144810046098
PM7_Chemical_Potential_ev	-9.8985
PM7_Electronigativity_ev	9.8985
PM7_Back_Donation_Energy_ev	-0.786375
PM7_Electrophilicity_ev	15.574678469241775
OPENEYE_Name	2-[4-[(1~{S})-2-amino-1-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(thiophene-2-carbonylamino)pentanoyl]amino]-6-azaniumyl-hexanoyl]amino]-2-oxo-ethyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCC[NH+](C)C)C(=O)N)CCCC[NH3+])CCCNC(=[NH2+])N
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCC[NH+](C)C)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N
InChI	1/C29H45N9O5S/c1-38(2)16-17-43-20-12-10-19(11-13-20)24(25(31)39)37-27(41)21(7-3-4-14-30)35-26(40)22(8-5-15-34-29(32)33)36-28(42)23-9-6-18-44-23/h6,9-13,18,21-22,24H,3-5,7-8,14-17,30H2,1-2H3,(H2,31,39)(H,35,40)(H,36,42)(H,37,41)(H4,32,33,34)/p+3/fC29H48N9O5S/h30,34-38H,31-33H2/q+3
InChI_3D	1S/C29H46N9O5S/c1-38(2)16-17-43-20-12-10-19(11-13-20)24(25(31)39)37-27(41)21(7-3-4-14-30)35-26(40)22(8-5-15-34-29(32)33)36-28(42)23-9-6-18-44-23/h6,9-13,18,21-22,24,34H,3-5,7-8,14-17,30,32-33H2,1-2H3,(H2,31,39)(H,35,40)(H,36,42)(H,37,41)/p+2/t21-,22-,24-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,1,21,22,6,2,3,4,5,23,24,25,26,7,8,9,28,29,10,27,12,14,13,11,15,33,31,30,32,37,36,34,35,38,40,42,41,39,43,44/E:(1,2)(10,11)(12,13)(32,33)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;;s18;;s18;s20;s19;s20;;s25;s8s12;s13s21;s14s22;d15;s12;s15;s23;s11s29;s13s27;s14s28;s15s24;s16s17s25;d11;d12;d13;d14;s9s26;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s30;s33;s38;/rC:;4.2925,7.1686,0;3.7587,8.8194,0;5.249,7.4779,0;4.7151,9.1287,0;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;1.5795,8.254,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;7.9731,6.0144,0;9.3854,6.0865,0;-.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;7.901,7.4268,0;7.1588,8.097,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;8.9252,3.4133,0;.6016,8.4632,0;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;8.6432,6.7566,0;3.007,.5893,0;2.2496,8.9962,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;.5008,1.5426,0;-.2944,-.4041,0;4.1872,6.6798,0;3.3871,9.1539,0;5.6191,7.1417,0;4.8183,9.6179,0;1.2949,-.4049,0;-.7821,1.1061,0;7.602,6.3495,0;8.3442,5.6794,0;7.638,5.6433,0;9.0503,5.7154,0;9.7205,6.4576,0;9.7565,5.7514,0;.0832,3.5662,0;-.2245,4.5177,0;-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;7.5659,7.0557,0;8.2361,7.7979,0;7.4939,8.4681,0;6.8237,7.7259,0;1.4114,7.1486,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;.2665,8.0921,0;.4478,8.939,0;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;9.2963,3.0782,0;-3.4009,2.965,0;8.9783,7.1278,0;
Duplicates	CHEMBL5196094_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p7.sdf