CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194872_s0_p7 (2537520)

Formula C₃₃H₄₆N₈O₅S

MW 666.84

InChIKey OJDRJTNKMSLKLI-LXBGRNOSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 95

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.04

logP 4.2492

PSA 259.57

MR 183.018

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.95719

PM7_Total_Energy_ev -7804.62583

PM7_Electronic_Energy_ev -88963.46653

PM7_Dipole_Debye 24.72589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.334

PM7_LUMO_Energy_ev -5.223

PM7_COSMO_Area_square_ang 636.02

PM7_COSMO_Volue_cubic_ang 831.68

PM7_Electron_Affinity_ev 5.223

PM7_Ionization_Energy_ev 12.334

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -8.7785

PM7_Electronigativity_ev 8.7785

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 10.83702183237238

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

SMILES c1ccc(cc1)CCOc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c3cccs3

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCc1ccccc1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])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)/p+2/fC33H46N8O5S/h34,38-41H,35-37H2/q+2

InChI_3D 1S/C33H45N8O5S/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/h1-3,7-9,12-16,21,25-26,28,38H,4-6,10-11,17-20,34,36-37H2,(H2,35,42)(H,39,43)(H,40,45)(H,41,44)/p+1/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:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;s16;;;;;s13;;s23;;s23;s25;s24;s25;s22;s14s18;s19s26;s20s27;d21;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;s34;s37;/rC:7.4652,13.6666,0;8.2094,12.9986,0;6.5128,13.3617,0;;7.999,12.0156,0;6.3024,12.3787,0;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;7.0445,11.7007,0;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;6.8352,10.7229,0;-.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;6.6259,9.745,0;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;7.5698,14.1555,0;8.6849,13.1531,0;6.1422,13.6973,0;-.2944,-.4041,0;8.3711,11.6816,0;5.8262,12.2263,0;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;7.3241,10.6182,0;6.3462,10.8275,0;-.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;7.1148,9.6404,0;6.137,9.8497,0;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;9.2963,3.0782,0;-3.4009,2.965,0;

Duplicates CHEMBL5194872_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p7.sdf

Formula	C₃₃H₄₆N₈O₅S
MW	666.84
InChIKey	OJDRJTNKMSLKLI-LXBGRNOSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	95
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.04
logP	4.2492
PSA	259.57
MR	183.018
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.95719
PM7_Total_Energy_ev	-7804.62583
PM7_Electronic_Energy_ev	-88963.46653
PM7_Dipole_Debye	24.72589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.334
PM7_LUMO_Energy_ev	-5.223
PM7_COSMO_Area_square_ang	636.02
PM7_COSMO_Volue_cubic_ang	831.68
PM7_Electron_Affinity_ev	5.223
PM7_Ionization_Energy_ev	12.334
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-8.7785
PM7_Electronigativity_ev	8.7785
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	10.83702183237238
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-2-oxo-1-[4-(2-phenylethoxy)phenyl]ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CCOc2ccc(cc2)C(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c3cccs3
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCc1ccccc1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])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)/p+2/fC33H46N8O5S/h34,38-41H,35-37H2/q+2
InChI_3D	1S/C33H45N8O5S/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/h1-3,7-9,12-16,21,25-26,28,38H,4-6,10-11,17-20,34,36-37H2,(H2,35,42)(H,39,43)(H,40,45)(H,41,44)/p+1/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:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;s16;;;;;s13;;s23;;s23;s25;s24;s25;s22;s14s18;s19s26;s20s27;d21;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;s34;s37;/rC:7.4652,13.6666,0;8.2094,12.9986,0;6.5128,13.3617,0;;7.999,12.0156,0;6.3024,12.3787,0;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;7.0445,11.7007,0;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;6.8352,10.7229,0;-.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;6.6259,9.745,0;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;7.5698,14.1555,0;8.6849,13.1531,0;6.1422,13.6973,0;-.2944,-.4041,0;8.3711,11.6816,0;5.8262,12.2263,0;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;7.3241,10.6182,0;6.3462,10.8275,0;-.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;7.1148,9.6404,0;6.137,9.8497,0;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;9.2963,3.0782,0;-3.4009,2.965,0;
Duplicates	CHEMBL5194872_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194872_s0_p7.sdf