CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189714_p7 (2531825)

Formula C₂₆H₄₃N₅O₆

MW 521.66

InChIKey GRWAJSJPXWWVLF-LNWCFMPCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.1

logP -1.4506

PSA 172.83

MR 142.715

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.96881

PM7_Total_Energy_ev -6462.93686

PM7_Electronic_Energy_ev -70121.49222

PM7_Dipole_Debye 26.35483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.4

PM7_LUMO_Energy_ev -6.197

PM7_COSMO_Area_square_ang 491.29

PM7_COSMO_Volue_cubic_ang 662.1

PM7_Electron_Affinity_ev 6.197

PM7_Ionization_Energy_ev 12.4

PM7_Energy_Gap_ev 6.203

PM7_Global_Hardness_ev 3.1015

PM7_Global_Softness_ev 0.3224246332419797

PM7_Chemical_Potential_ev -9.2985

PM7_Electronigativity_ev 9.2985

PM7_Back_Donation_Energy_ev -0.775375

PM7_Electrophilicity_ev 13.938755803643398

OPENEYE_Name (~{R})-[(3~{R},4~{S})-3-azaniumyl-4-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentyl]-(2-hydroxyethyl)-methyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CC[NH+](C)CCO)[NH3+])O

Canonical_SMILES OCC[N@@H+](CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C)O)[NH3+])C

InChI 1/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/p+2/fC26H43N5O6/h27,29-31H/q+2

InChI_3D 1S/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/p+2/t19-,21+,22+,23+/m1/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,17,19,20,21,18,16,5,25,7,6,26,8,22,24,23,9,10,11,28,27,29,30,31,35,36,32,33,34,37/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;;;s17;;s20;s9s18;s10;s11s16;s12s13s18;s17s23;s5s8;s26;s10s22;s9s24;s14s19s20;d9;d10;d11;s21;s23;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s35;s36;s28;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;-1.3542,-9.0908,0;5.268,-2.6306,0;3.0028,-1.2636,0;-.759,-6.9354,0;3.6389,-4.8401,0;-1.4282,-7.6785,0;-2.7665,-9.1647,0;-3.4357,-9.9079,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.0898,-6.1923,0;2.6938,1.3169,0;.6533,-6.8615,0;2.2267,-4.914,0;2.3607,-2.5236,0;-2.0973,-8.4216,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-4.1048,-10.651,0;-.1638,-4.78,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;-1.6888,-9.4624,0;-1.0196,-8.7192,0;-.9827,-9.4254,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.3874,-7.27,0;-1.1305,-6.6008,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-1.0566,-8.0131,0;-1.7997,-7.3439,0;-2.3949,-9.4993,0;-3.138,-8.8302,0;-3.8072,-9.5733,0;-3.0641,-10.2424,0;3.2304,-3.7994,0;.9509,-5.7838,0;3.7873,-2.0602,0;4.7166,-5.1377,0;-.4614,-5.8577,0;2.8483,1.7924,0;.3187,-7.233,0;.9879,-6.4899,0;2.3811,-5.3896,0;1.9891,-2.189,0;-4.5939,-10.547,0;-.0598,-4.2909,0;1.0249,-7.196,0;-2.4689,-8.087,0;

Duplicates CHEMBL5189714_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p7.sdf

Formula	C₂₆H₄₃N₅O₆
MW	521.66
InChIKey	GRWAJSJPXWWVLF-LNWCFMPCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.1
logP	-1.4506
PSA	172.83
MR	142.715
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.96881
PM7_Total_Energy_ev	-6462.93686
PM7_Electronic_Energy_ev	-70121.49222
PM7_Dipole_Debye	26.35483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.4
PM7_LUMO_Energy_ev	-6.197
PM7_COSMO_Area_square_ang	491.29
PM7_COSMO_Volue_cubic_ang	662.1
PM7_Electron_Affinity_ev	6.197
PM7_Ionization_Energy_ev	12.4
PM7_Energy_Gap_ev	6.203
PM7_Global_Hardness_ev	3.1015
PM7_Global_Softness_ev	0.3224246332419797
PM7_Chemical_Potential_ev	-9.2985
PM7_Electronigativity_ev	9.2985
PM7_Back_Donation_Energy_ev	-0.775375
PM7_Electrophilicity_ev	13.938755803643398
OPENEYE_Name	(~{R})-[(3~{R},4~{S})-3-azaniumyl-4-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentyl]-(2-hydroxyethyl)-methyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CC[NH+](C)CCO)[NH3+])O
Canonical_SMILES	OCC[N@@H+](CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C)O)[NH3+])C
InChI	1/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/p+2/fC26H43N5O6/h27,29-31H/q+2
InChI_3D	1S/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/p+2/t19-,21+,22+,23+/m1/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,17,19,20,21,18,16,5,25,7,6,26,8,22,24,23,9,10,11,28,27,29,30,31,35,36,32,33,34,37/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;;;s17;;s20;s9s18;s10;s11s16;s12s13s18;s17s23;s5s8;s26;s10s22;s9s24;s14s19s20;d9;d10;d11;s21;s23;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s35;s36;s28;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;-1.3542,-9.0908,0;5.268,-2.6306,0;3.0028,-1.2636,0;-.759,-6.9354,0;3.6389,-4.8401,0;-1.4282,-7.6785,0;-2.7665,-9.1647,0;-3.4357,-9.9079,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.0898,-6.1923,0;2.6938,1.3169,0;.6533,-6.8615,0;2.2267,-4.914,0;2.3607,-2.5236,0;-2.0973,-8.4216,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-4.1048,-10.651,0;-.1638,-4.78,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;-1.6888,-9.4624,0;-1.0196,-8.7192,0;-.9827,-9.4254,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.3874,-7.27,0;-1.1305,-6.6008,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-1.0566,-8.0131,0;-1.7997,-7.3439,0;-2.3949,-9.4993,0;-3.138,-8.8302,0;-3.8072,-9.5733,0;-3.0641,-10.2424,0;3.2304,-3.7994,0;.9509,-5.7838,0;3.7873,-2.0602,0;4.7166,-5.1377,0;-.4614,-5.8577,0;2.8483,1.7924,0;.3187,-7.233,0;.9879,-6.4899,0;2.3811,-5.3896,0;1.9891,-2.189,0;-4.5939,-10.547,0;-.0598,-4.2909,0;1.0249,-7.196,0;-2.4689,-8.087,0;
Duplicates	CHEMBL5189714_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p7.sdf