CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194872_s0_p0 (2537519)

Formula C₃₃H₄₄N₈O₅S

MW 664.82

InChIKey OJDRJTNKMSLKLI-DWUDOYEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.04

logP 5.4521

PSA 255.78

MR 180.797

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.73013

PM7_Total_Energy_ev -7790.36024

PM7_Electronic_Energy_ev -88470.35131

PM7_Dipole_Debye 4.82717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 623.91

PM7_COSMO_Volue_cubic_ang 827.75

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.9531325618262523

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

SMILES c1ccc(cc1)CCOc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c3cccs3

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCc1ccccc1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N

InChI 1/C33H44N8O5S/c34-18-5-4-10-25(39-30(43)26(11-6-19-38-33(36)37)40-32(45)27-12-7-21-47-27)31(44)41-28(29(35)42)23-13-15-24(16-14-23)46-20-17-22-8-2-1-3-9-22/h1-3,7-9,12-16,21,25-26,28H,4-6,10-11,17-20,34H2,(H2,35,42)(H,39,43)(H,40,45)(H,41,44)(H4,36,37,38)/f/h36,38-41H,35,37H2

InChI_3D 1S/C33H44N8O5S/c34-18-5-4-10-25(39-30(43)26(11-6-19-38-33(36)37)40-32(45)27-12-7-21-47-27)31(44)41-28(29(35)42)23-13-15-24(16-14-23)46-20-17-22-8-2-1-3-9-22/h1-3,7-9,12-16,21,25-26,28H,4-6,10-11,17-20,34H2,(H2,35,42)(H,39,43)(H,40,45)(H,41,44)(H4,36,37,38)/t25-,26-,28-/m0/s1

AuxInfo 1/1/N:1,2,3,23,24,25,4,5,6,26,27,11,7,8,9,10,22,28,29,30,12,13,14,15,32,33,16,31,18,20,19,17,21,37,35,34,36,41,40,38,39,43,45,44,42,46,47/E:(2,3)(8,9)(13,14)(15,16)(36,37)/F:m/E:(2,3)(8,9)(13,14)(15,16)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;s16;;;;;s13;;s23;;s23;s25;s24;s25;s22;s14s18;s19s26;s20s27;w21;s18;s21;s28;s17s33;s19s31;s20s32;s21s29;d17;d18;d19;d20;s15s30;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:2.5981,14.7083,0;1.6457,14.4033,0;3.3423,14.0402,0;;1.4353,13.4204,0;3.1319,13.0573,0;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;2.1774,12.7424,0;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;1.9681,11.7645,0;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;1.7588,10.7867,0;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;2.7028,15.1972,0;1.2751,14.739,0;3.8178,14.1948,0;-.2944,-.4041,0;.9591,13.268,0;3.504,12.7233,0;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;1.4792,11.8692,0;2.457,11.6599,0;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;1.2699,10.8913,0;2.2477,10.682,0;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;

Duplicates CHEMBL5194872_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p0.sdf

Formula	C₃₃H₄₄N₈O₅S
MW	664.82
InChIKey	OJDRJTNKMSLKLI-DWUDOYEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.04
logP	5.4521
PSA	255.78
MR	180.797
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.73013
PM7_Total_Energy_ev	-7790.36024
PM7_Electronic_Energy_ev	-88470.35131
PM7_Dipole_Debye	4.82717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	623.91
PM7_COSMO_Volue_cubic_ang	827.75
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.9531325618262523
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-2-oxo-1-[4-(2-phenylethoxy)phenyl]ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide
SMILES	c1ccc(cc1)CCOc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c3cccs3
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCc1ccccc1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N
InChI	1/C33H44N8O5S/c34-18-5-4-10-25(39-30(43)26(11-6-19-38-33(36)37)40-32(45)27-12-7-21-47-27)31(44)41-28(29(35)42)23-13-15-24(16-14-23)46-20-17-22-8-2-1-3-9-22/h1-3,7-9,12-16,21,25-26,28H,4-6,10-11,17-20,34H2,(H2,35,42)(H,39,43)(H,40,45)(H,41,44)(H4,36,37,38)/f/h36,38-41H,35,37H2
InChI_3D	1S/C33H44N8O5S/c34-18-5-4-10-25(39-30(43)26(11-6-19-38-33(36)37)40-32(45)27-12-7-21-47-27)31(44)41-28(29(35)42)23-13-15-24(16-14-23)46-20-17-22-8-2-1-3-9-22/h1-3,7-9,12-16,21,25-26,28H,4-6,10-11,17-20,34H2,(H2,35,42)(H,39,43)(H,40,45)(H,41,44)(H4,36,37,38)/t25-,26-,28-/m0/s1
AuxInfo	1/1/N:1,2,3,23,24,25,4,5,6,26,27,11,7,8,9,10,22,28,29,30,12,13,14,15,32,33,16,31,18,20,19,17,21,37,35,34,36,41,40,38,39,43,45,44,42,46,47/E:(2,3)(8,9)(13,14)(15,16)(36,37)/F:m/E:(2,3)(8,9)(13,14)(15,16)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;s16;;;;;s13;;s23;;s23;s25;s24;s25;s22;s14s18;s19s26;s20s27;w21;s18;s21;s28;s17s33;s19s31;s20s32;s21s29;d17;d18;d19;d20;s15s30;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:2.5981,14.7083,0;1.6457,14.4033,0;3.3423,14.0402,0;;1.4353,13.4204,0;3.1319,13.0573,0;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;2.1774,12.7424,0;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;1.9681,11.7645,0;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;1.7588,10.7867,0;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;2.7028,15.1972,0;1.2751,14.739,0;3.8178,14.1948,0;-.2944,-.4041,0;.9591,13.268,0;3.504,12.7233,0;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;1.4792,11.8692,0;2.457,11.6599,0;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;1.2699,10.8913,0;2.2477,10.682,0;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;
Duplicates	CHEMBL5194872_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p0.sdf