CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196094_s0_p0 (2538852)

Formula C₂₉H₄₅N₉O₅S

MW 631.79

InChIKey DUVPAADKVRSAMT-YHWOTADTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 90

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.74

logP 3.771

PSA 259.02

MR 168.82

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.27236

PM7_Total_Energy_ev -7498.91585

PM7_Electronic_Energy_ev -83085.09638

PM7_Dipole_Debye 8.3881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 614.85

PM7_COSMO_Volue_cubic_ang 793.58

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.0541276346604214

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-[4-[2-(dimethylamino)ethoxy]phenyl]-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)OCCN(C)C)C(=O)N)CCCCN)CCCNC(=N)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCN(C)C)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)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)/f/h32,34-37H,31,33H2

InChI_3D 1S/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)/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:(1,2)(10,11)(12,13)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;;s18;;s18;s20;s19;s20;;s25;s8s12;s13s21;s14s22;w15;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;/rC:;10.2759,1.2093,0;9.1132,-.0784,0;11.022,.5357,0;9.8593,-.7521,0;1.0015,0,0;-.3065,.9518,0;9.3253,.8989,0;10.8174,-.4485,0;1.3133,.9518,0;2.2648,1.2595,0;8.6966,2.8139,0;6.3784,1.5387,0;4.91,1.2047,0;6.1671,-3.1182,0;14.6234,.7823,0;15.1563,-.8657,0;5.4554,4.3932,0;5.1477,5.3447,0;4.5739,-1.006,0;5.7631,3.4417,0;4.2662,-.0545,0;4.84,6.2962,0;4.8815,-1.9575,0;13.4626,-.5033,0;12.5111,-.8109,0;8.0265,2.0717,0;6.0707,2.4902,0;3.9585,.897,0;6.4748,-4.0697,0;8.3889,3.7654,0;6.8372,-2.376,0;4.5323,7.2477,0;3.007,.5893,0;7.3563,1.3294,0;5.1193,2.1825,0;5.1892,-2.909,0;14.4141,-.1956,0;2.4741,2.2373,0;9.6745,2.6046,0;5.7083,.7965,0;5.6522,.5345,0;11.5597,-1.1186,0;.5008,1.5426,0;-.2944,-.4041,0;10.3799,1.6984,0;8.6372,-.2316,0;11.4973,.6909,0;9.7532,-1.2407,0;1.2949,-.4049,0;-.7821,1.1061,0;14.1345,.8869,0;15.1123,.6776,0;14.728,1.2712,0;15.4914,-.4946,0;14.8212,-1.2369,0;15.5274,-1.2008,0;4.9796,4.2394,0;5.9311,4.547,0;5.6234,5.4985,0;4.6719,5.1908,0;4.0981,-1.1598,0;5.0496,-.8521,0;5.2873,3.2879,0;6.2388,3.5956,0;3.7904,-.2083,0;4.7419,.0993,0;5.3158,6.45,0;4.3643,6.1423,0;5.3573,-1.8036,0;4.4058,-2.1113,0;13.3088,-.0275,0;13.6165,-.979,0;12.665,-1.2867,0;12.3573,-.3352,0;7.6554,2.4067,0;6.5465,2.6441,0;3.8046,1.3727,0;6.1397,-4.4408,0;7.9,3.87,0;8.724,4.1365,0;7.3262,-2.4807,0;6.6834,-1.9003,0;4.8674,7.6188,0;4.0434,7.3523,0;2.9024,.1004,0;7.5101,.8537,0;4.7482,2.5176,0;4.8541,-3.2801,0;

Duplicates CHEMBL5196094_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p0.sdf

Formula	C₂₉H₄₅N₉O₅S
MW	631.79
InChIKey	DUVPAADKVRSAMT-YHWOTADTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	90
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.74
logP	3.771
PSA	259.02
MR	168.82
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.27236
PM7_Total_Energy_ev	-7498.91585
PM7_Electronic_Energy_ev	-83085.09638
PM7_Dipole_Debye	8.3881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	614.85
PM7_COSMO_Volue_cubic_ang	793.58
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.0541276346604214
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-[4-[2-(dimethylamino)ethoxy]phenyl]-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)OCCN(C)C)C(=O)N)CCCCN)CCCNC(=N)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCN(C)C)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)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)/f/h32,34-37H,31,33H2
InChI_3D	1S/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)/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:(1,2)(10,11)(12,13)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;;s18;;s18;s20;s19;s20;;s25;s8s12;s13s21;s14s22;w15;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;/rC:;10.2759,1.2093,0;9.1132,-.0784,0;11.022,.5357,0;9.8593,-.7521,0;1.0015,0,0;-.3065,.9518,0;9.3253,.8989,0;10.8174,-.4485,0;1.3133,.9518,0;2.2648,1.2595,0;8.6966,2.8139,0;6.3784,1.5387,0;4.91,1.2047,0;6.1671,-3.1182,0;14.6234,.7823,0;15.1563,-.8657,0;5.4554,4.3932,0;5.1477,5.3447,0;4.5739,-1.006,0;5.7631,3.4417,0;4.2662,-.0545,0;4.84,6.2962,0;4.8815,-1.9575,0;13.4626,-.5033,0;12.5111,-.8109,0;8.0265,2.0717,0;6.0707,2.4902,0;3.9585,.897,0;6.4748,-4.0697,0;8.3889,3.7654,0;6.8372,-2.376,0;4.5323,7.2477,0;3.007,.5893,0;7.3563,1.3294,0;5.1193,2.1825,0;5.1892,-2.909,0;14.4141,-.1956,0;2.4741,2.2373,0;9.6745,2.6046,0;5.7083,.7965,0;5.6522,.5345,0;11.5597,-1.1186,0;.5008,1.5426,0;-.2944,-.4041,0;10.3799,1.6984,0;8.6372,-.2316,0;11.4973,.6909,0;9.7532,-1.2407,0;1.2949,-.4049,0;-.7821,1.1061,0;14.1345,.8869,0;15.1123,.6776,0;14.728,1.2712,0;15.4914,-.4946,0;14.8212,-1.2369,0;15.5274,-1.2008,0;4.9796,4.2394,0;5.9311,4.547,0;5.6234,5.4985,0;4.6719,5.1908,0;4.0981,-1.1598,0;5.0496,-.8521,0;5.2873,3.2879,0;6.2388,3.5956,0;3.7904,-.2083,0;4.7419,.0993,0;5.3158,6.45,0;4.3643,6.1423,0;5.3573,-1.8036,0;4.4058,-2.1113,0;13.3088,-.0275,0;13.6165,-.979,0;12.665,-1.2867,0;12.3573,-.3352,0;7.6554,2.4067,0;6.5465,2.6441,0;3.8046,1.3727,0;6.1397,-4.4408,0;7.9,3.87,0;8.724,4.1365,0;7.3262,-2.4807,0;6.6834,-1.9003,0;4.8674,7.6188,0;4.0434,7.3523,0;2.9024,.1004,0;7.5101,.8537,0;4.7482,2.5176,0;4.8541,-3.2801,0;
Duplicates	CHEMBL5196094_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196094_s0_p0.sdf