CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191661_p7 (2533996)

Formula C₂₈H₃₇N₄O₇

MW 541.62

InChIKey WXYVFLSKRTUFAE-UWABZZCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.89

logP 1.4369

PSA 177.62

MR 146.207

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.71713

PM7_Total_Energy_ev -6744.60371

PM7_Electronic_Energy_ev -69575.46787

PM7_Dipole_Debye 13.64303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev -3.437

PM7_COSMO_Area_square_ang 522.8

PM7_COSMO_Volue_cubic_ang 675.97

PM7_Electron_Affinity_ev 3.437

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 6.824

PM7_Global_Hardness_ev 3.412

PM7_Global_Softness_ev 0.29308323563892147

PM7_Chemical_Potential_ev -6.849

PM7_Electronigativity_ev 6.849

PM7_Back_Donation_Energy_ev -0.853

PM7_Electrophilicity_ev 6.8740915885111376

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3ccc(cc3)O)[NH3+])O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1ccc(cc1)O)[NH3+])O)CC(C)C

InChI 1/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/p+1/fC28H37N4O7/h29,31-32H/q+1

InChI_3D 1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/p+1/t21-,23+,24+,25+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,22,21,9,23,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,37,33,34,35,39,38/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;;;;;s11;;;s15s22;s16;s17s21;s18s19s22;s23s25;s9s12;s28;s16s24;s15s26;d15;d16;d17;s13;s25;s14s23;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s37;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.9784,-10.0282,0;7.2677,-11.1892,0;6.6511,-9.2812,0;7.9404,-10.4422,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.2902,-10.9784,0;7.6355,-9.4844,0;5.4727,-2.8269,0;7.0688,-4.937,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;4.8306,-4.087,0;7.9957,-7.7903,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;6.1418,-2.0838,0;7.7379,-4.1939,0;5.8798,-2.0281,0;5.621,-11.7215,0;8.3288,-5.5791,0;8.3046,-8.7413,0;5.3446,-.3808,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.4892,-9.9249,0;7.4215,-11.665,0;6.4952,-8.8061,0;8.4291,-10.5476,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.4712,-7.6358,0;7.5201,-7.9447,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;5.7755,-12.197,0;8.4328,-5.0901,0;6.2601,-7.3026,0;

Duplicates CHEMBL5191661_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p7.sdf

Formula	C₂₈H₃₇N₄O₇
MW	541.62
InChIKey	WXYVFLSKRTUFAE-UWABZZCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.89
logP	1.4369
PSA	177.62
MR	146.207
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.71713
PM7_Total_Energy_ev	-6744.60371
PM7_Electronic_Energy_ev	-69575.46787
PM7_Dipole_Debye	13.64303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	-3.437
PM7_COSMO_Area_square_ang	522.8
PM7_COSMO_Volue_cubic_ang	675.97
PM7_Electron_Affinity_ev	3.437
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	6.824
PM7_Global_Hardness_ev	3.412
PM7_Global_Softness_ev	0.29308323563892147
PM7_Chemical_Potential_ev	-6.849
PM7_Electronigativity_ev	6.849
PM7_Back_Donation_Energy_ev	-0.853
PM7_Electrophilicity_ev	6.8740915885111376
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-1-[(4-hydroxyphenoxy)methyl]-3-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3ccc(cc3)O)[NH3+])O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1ccc(cc1)O)[NH3+])O)CC(C)C
InChI	1/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/p+1/fC28H37N4O7/h29,31-32H/q+1
InChI_3D	1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/p+1/t21-,23+,24+,25+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,22,21,9,23,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,37,33,34,35,39,38/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;;;;;s11;;;s15s22;s16;s17s21;s18s19s22;s23s25;s9s12;s28;s16s24;s15s26;d15;d16;d17;s13;s25;s14s23;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s37;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.9784,-10.0282,0;7.2677,-11.1892,0;6.6511,-9.2812,0;7.9404,-10.4422,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.2902,-10.9784,0;7.6355,-9.4844,0;5.4727,-2.8269,0;7.0688,-4.937,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;4.8306,-4.087,0;7.9957,-7.7903,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;6.1418,-2.0838,0;7.7379,-4.1939,0;5.8798,-2.0281,0;5.621,-11.7215,0;8.3288,-5.5791,0;8.3046,-8.7413,0;5.3446,-.3808,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.4892,-9.9249,0;7.4215,-11.665,0;6.4952,-8.8061,0;8.4291,-10.5476,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.4712,-7.6358,0;7.5201,-7.9447,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;5.7755,-12.197,0;8.4328,-5.0901,0;6.2601,-7.3026,0;
Duplicates	CHEMBL5191661_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p7.sdf