CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185293_p7 (2527066)

Formula C₂₂H₃₁NO₅

MW 389.49

InChIKey BILBOVNYPLWKMU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.5618

PSA 111.47

MR 109.03

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.56418

PM7_Total_Energy_ev -4783.23209

PM7_Electronic_Energy_ev -43437.53136

PM7_Dipole_Debye 11.94783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 381.39

PM7_COSMO_Volue_cubic_ang 508.72

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.8028241703082557

OPENEYE_Name (1~{S},2~{R},3~{S})-1-azaniumyl-2-[(~{Z})-dec-4-enoyl]oxy-3-hydroxy-3-phenyl-cyclopentanecarboxylate

SMILES c1ccc(cc1)C2(CCC(C2OC(=O)CCC=CCCCCC)(C(=O)[O-])[NH3+])O

Canonical_SMILES CCCCC/C=CCCC(=O)O[C@H]1[C@](O)(CC[C@@]1([NH3+])C(=O)O)c1ccccc1

InChI 1/C22H31NO5/c1-2-3-4-5-6-7-11-14-18(24)28-19-21(23,20(25)26)15-16-22(19,27)17-12-9-8-10-13-17/h6-10,12-13,19,27H,2-5,11,14-16,23H2,1H3,(H,25,26)/f/h23H

InChI_3D 1S/C22H31NO5/c1-2-3-4-5-6-7-11-14-18(24)28-19-21(23,20(25)26)15-16-22(19,27)17-12-9-8-10-13-17/h6-10,12-13,19,27H,2-5,11,14-16,23H2,1H3,(H,25,26)/p+1/b7-6-/t19-,21+,22+/m1/s1

AuxInfo 1/1/N:16,20,22,21,18,8,7,1,2,3,17,4,5,19,12,11,6,10,13,9,15,14,23,25,24,26,27,28/E:(9,10)(12,13)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;;s6s11s13;s9s12s13;;s7;s8;s10s17;s16;s18;s20s21;s15;d9;d10;s9;s14;s10s13;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.0181,.7046,0;5.2292,-.2729,0;2.4299,5.2378,0;2.1621,1.6226,0;-.207,3.9904,0;.6597,4.492,0;.999,2.906,0;0,3.0104,0;1.4018,3.8216,0;1.5241,-3.6303,0;4.0661,1.0106,0;4.4881,-.9444,0;3.1141,1.3166,0;2.2651,-2.9589,0;3.7471,-1.6159,0;3.0061,-2.2874,0;2.9194,2.9503,0;3.4244,5.1336,0;1.421,.9511,0;2.0228,6.1512,0;-1.7405,2.8286,0;1.951,2.6,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3887,1.0403,0;5.7052,-.4259,0;-.6826,3.8361,0;-.4105,4.4471,0;.3658,4.8965,0;1.0316,4.8263,0;.896,2.4168,0;1.1883,-3.2598,0;1.8598,-4.0009,0;1.1535,-3.9661,0;4.2191,1.4866,0;3.9131,.5345,0;4.1524,-.5739,0;4.8239,-1.3149,0;2.9611,.8405,0;3.2671,1.7926,0;2.6008,-3.3294,0;1.9293,-2.5883,0;3.4114,-1.2454,0;4.0829,-1.9864,0;3.3418,-2.6579,0;2.6704,-1.9169,0;2.6705,2.5167,0;3.1684,3.3839,0;-2.0342,3.2333,0;3.3531,2.7013,0;

Duplicates CHEMBL5185293_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185293_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185293_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185293_p7.sdf

Formula	C₂₂H₃₁NO₅
MW	389.49
InChIKey	BILBOVNYPLWKMU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.5618
PSA	111.47
MR	109.03
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.56418
PM7_Total_Energy_ev	-4783.23209
PM7_Electronic_Energy_ev	-43437.53136
PM7_Dipole_Debye	11.94783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	381.39
PM7_COSMO_Volue_cubic_ang	508.72
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.8028241703082557
OPENEYE_Name	(1~{S},2~{R},3~{S})-1-azaniumyl-2-[(~{Z})-dec-4-enoyl]oxy-3-hydroxy-3-phenyl-cyclopentanecarboxylate
SMILES	c1ccc(cc1)C2(CCC(C2OC(=O)CCC=CCCCCC)(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCC/C=CCCC(=O)O[C@H]1[C@](O)(CC[C@@]1([NH3+])C(=O)O)c1ccccc1
InChI	1/C22H31NO5/c1-2-3-4-5-6-7-11-14-18(24)28-19-21(23,20(25)26)15-16-22(19,27)17-12-9-8-10-13-17/h6-10,12-13,19,27H,2-5,11,14-16,23H2,1H3,(H,25,26)/f/h23H
InChI_3D	1S/C22H31NO5/c1-2-3-4-5-6-7-11-14-18(24)28-19-21(23,20(25)26)15-16-22(19,27)17-12-9-8-10-13-17/h6-10,12-13,19,27H,2-5,11,14-16,23H2,1H3,(H,25,26)/p+1/b7-6-/t19-,21+,22+/m1/s1
AuxInfo	1/1/N:16,20,22,21,18,8,7,1,2,3,17,4,5,19,12,11,6,10,13,9,15,14,23,25,24,26,27,28/E:(9,10)(12,13)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;;s6s11s13;s9s12s13;;s7;s8;s10s17;s16;s18;s20s21;s15;d9;d10;s9;s14;s10s13;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.0181,.7046,0;5.2292,-.2729,0;2.4299,5.2378,0;2.1621,1.6226,0;-.207,3.9904,0;.6597,4.492,0;.999,2.906,0;0,3.0104,0;1.4018,3.8216,0;1.5241,-3.6303,0;4.0661,1.0106,0;4.4881,-.9444,0;3.1141,1.3166,0;2.2651,-2.9589,0;3.7471,-1.6159,0;3.0061,-2.2874,0;2.9194,2.9503,0;3.4244,5.1336,0;1.421,.9511,0;2.0228,6.1512,0;-1.7405,2.8286,0;1.951,2.6,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3887,1.0403,0;5.7052,-.4259,0;-.6826,3.8361,0;-.4105,4.4471,0;.3658,4.8965,0;1.0316,4.8263,0;.896,2.4168,0;1.1883,-3.2598,0;1.8598,-4.0009,0;1.1535,-3.9661,0;4.2191,1.4866,0;3.9131,.5345,0;4.1524,-.5739,0;4.8239,-1.3149,0;2.9611,.8405,0;3.2671,1.7926,0;2.6008,-3.3294,0;1.9293,-2.5883,0;3.4114,-1.2454,0;4.0829,-1.9864,0;3.3418,-2.6579,0;2.6704,-1.9169,0;2.6705,2.5167,0;3.1684,3.3839,0;-2.0342,3.2333,0;3.3531,2.7013,0;
Duplicates	CHEMBL5185293_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185293_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185293_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185293_p7.sdf