CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185327_p0_t1 (2527102)

Formula C₂₈H₄₁NO₃

MW 439.64

InChIKey VHOWGNSJDLUDLA-PVYGTEKDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 4.7531

PSA 50.97

MR 133.048

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.202

PM7_Total_Energy_ev -5064.76043

PM7_Electronic_Energy_ev -52993.84303

PM7_Dipole_Debye 13.20452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.154

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 442.89

PM7_COSMO_Volue_cubic_ang 579.36

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 7.154

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -3.6915

PM7_Electronigativity_ev 3.6915

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 1.9678227075812273

OPENEYE_Name 8-[4-[(~{R})-[(2~{S})-8-methoxytetralin-2-yl]-propyl-ammonio]butyl]-9-oxo-spiro[4.5]dec-7-en-7-olate

SMILES c1cc2c(c(c1)OC)CC(CC2)[NH+](CCC)CCCCC3=C(CC4(CC3=O)CCCC4)[O-]

Canonical_SMILES CCC[N@@H+]([C@H]1CCc2c(C1)c(OC)ccc2)CCCCC1=C(O)CC2(CC1=O)CCCC2

InChI 1/C28H41NO3/c1-3-16-29(22-13-12-21-9-8-11-27(32-2)24(21)18-22)17-7-4-10-23-25(30)19-28(20-26(23)31)14-5-6-15-28/h8-9,11,22,30H,3-7,10,12-20H2,1-2H3/f/h30h,29H

InChI_3D 1S/C28H41NO3/c1-3-16-29(22-13-12-21-9-8-11-27(32-2)24(21)18-22)17-7-4-10-23-25(30)19-28(20-26(23)31)14-5-6-15-28/h8-9,11,22,30H,3-7,10,12-20H2,1-2H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:21,22,24,25,15,16,26,1,2,23,3,10,14,17,18,27,28,11,12,13,4,19,7,5,8,9,6,20,29,30,31,32/E:(5,6)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s7;s4;s5;s8;s9;s10;;s15;s15;s16;s11s14;s12s13s17s18;;;s7;s21;s23;s25;s24;s26;s19s27s28;s8;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;5.7826,7.3507,0;6.7729,7.5287,0;5.1354,8.1274,0;2.6038,-.4989,0;2.6012,1.5124,0;7.1194,8.4763,0;5.4819,9.0751,0;3.4748,.0022,0;7.4813,10.536,0;6.532,10.8778,0;7.4497,9.5276,0;5.9136,10.0805,0;3.4735,1.0079,0;6.4808,9.2459,0;6.8912,1.6261,0;.0019,3.0135,0;5.4405,6.411,0;5.9515,1.9681,0;5.0984,5.4713,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;7.4165,6.7633,0;4.1501,7.9562,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;7.4424,8.8581,0;7.5518,8.2251,0;4.9897,9.1633,0;5.4838,9.5751,0;3.9672,.0892,0;3.6455,-.4677,0;7.6006,11.0216,0;7.9767,10.4682,0;6.107,11.1413,0;6.7496,11.328,0;7.9484,9.5642,0;7.5383,9.0355,0;5.5317,9.7578,0;5.5527,10.4265,0;3.966,.9214,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;5.9103,6.2399,0;4.9707,6.582,0;5.7804,1.4983,0;6.1225,2.438,0;5.5682,5.3003,0;4.6286,5.6424,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8408,1.8404,0;5.1829,2.7801,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;

Duplicates CHEMBL5185327_p0_t1;CHEMBL5185327_p7_t1;CHEMBL5186376_p0_t1;CHEMBL5186376_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t1.sdf

Formula	C₂₈H₄₁NO₃
MW	439.64
InChIKey	VHOWGNSJDLUDLA-PVYGTEKDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	4.7531
PSA	50.97
MR	133.048
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.202
PM7_Total_Energy_ev	-5064.76043
PM7_Electronic_Energy_ev	-52993.84303
PM7_Dipole_Debye	13.20452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.154
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	442.89
PM7_COSMO_Volue_cubic_ang	579.36
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	7.154
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-3.6915
PM7_Electronigativity_ev	3.6915
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	1.9678227075812273
OPENEYE_Name	8-[4-[(~{R})-[(2~{S})-8-methoxytetralin-2-yl]-propyl-ammonio]butyl]-9-oxo-spiro[4.5]dec-7-en-7-olate
SMILES	c1cc2c(c(c1)OC)CC(CC2)[NH+](CCC)CCCCC3=C(CC4(CC3=O)CCCC4)[O-]
Canonical_SMILES	CCC[N@@H+]([C@H]1CCc2c(C1)c(OC)ccc2)CCCCC1=C(O)CC2(CC1=O)CCCC2
InChI	1/C28H41NO3/c1-3-16-29(22-13-12-21-9-8-11-27(32-2)24(21)18-22)17-7-4-10-23-25(30)19-28(20-26(23)31)14-5-6-15-28/h8-9,11,22,30H,3-7,10,12-20H2,1-2H3/f/h30h,29H
InChI_3D	1S/C28H41NO3/c1-3-16-29(22-13-12-21-9-8-11-27(32-2)24(21)18-22)17-7-4-10-23-25(30)19-28(20-26(23)31)14-5-6-15-28/h8-9,11,22,30H,3-7,10,12-20H2,1-2H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:21,22,24,25,15,16,26,1,2,23,3,10,14,17,18,27,28,11,12,13,4,19,7,5,8,9,6,20,29,30,31,32/E:(5,6)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s7;s4;s5;s8;s9;s10;;s15;s15;s16;s11s14;s12s13s17s18;;;s7;s21;s23;s25;s24;s26;s19s27s28;s8;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;5.7826,7.3507,0;6.7729,7.5287,0;5.1354,8.1274,0;2.6038,-.4989,0;2.6012,1.5124,0;7.1194,8.4763,0;5.4819,9.0751,0;3.4748,.0022,0;7.4813,10.536,0;6.532,10.8778,0;7.4497,9.5276,0;5.9136,10.0805,0;3.4735,1.0079,0;6.4808,9.2459,0;6.8912,1.6261,0;.0019,3.0135,0;5.4405,6.411,0;5.9515,1.9681,0;5.0984,5.4713,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;7.4165,6.7633,0;4.1501,7.9562,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;7.4424,8.8581,0;7.5518,8.2251,0;4.9897,9.1633,0;5.4838,9.5751,0;3.9672,.0892,0;3.6455,-.4677,0;7.6006,11.0216,0;7.9767,10.4682,0;6.107,11.1413,0;6.7496,11.328,0;7.9484,9.5642,0;7.5383,9.0355,0;5.5317,9.7578,0;5.5527,10.4265,0;3.966,.9214,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;5.9103,6.2399,0;4.9707,6.582,0;5.7804,1.4983,0;6.1225,2.438,0;5.5682,5.3003,0;4.6286,5.6424,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8408,1.8404,0;5.1829,2.7801,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;
Duplicates	CHEMBL5185327_p0_t1;CHEMBL5185327_p7_t1;CHEMBL5186376_p0_t1;CHEMBL5186376_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t1.sdf