CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185327_p7_t0 (2527103)

Formula C₂₈H₄₂NO₃

MW 440.64

InChIKey BRXZKLAYAVMIIP-JOUCUJBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

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 5.53

logP 4.1263

PSA 47.81

MR 132.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.05117

PM7_Total_Energy_ev -5073.59997

PM7_Electronic_Energy_ev -54179.6546

PM7_Dipole_Debye 7.21028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.303

PM7_LUMO_Energy_ev -2.795

PM7_COSMO_Area_square_ang 432.94

PM7_COSMO_Volue_cubic_ang 586.04

PM7_Electron_Affinity_ev 2.795

PM7_Ionization_Energy_ev 11.303

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -7.049

PM7_Electronigativity_ev 7.049

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 5.840197578749413

OPENEYE_Name (~{R})-4-(7,9-dioxospiro[4.5]decan-8-yl)butyl-[(2~{S})-8-methoxytetralin-2-yl]-propyl-ammonium

SMILES c1cc2c(c(c1)OC)CC(CC2)[NH+](CCC)CCCCC3C(=O)CC4(CC3=O)CCCC4

Canonical_SMILES CCC[N@@H+]([C@H]1CCc2c(C1)c(OC)ccc2)CCCCC1C(=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/h8-9,11,22-23H,3-7,10,12-20H2,1-2H3/p+1/fC28H42NO3/h29H/q+1

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/h8-9,11,22-23H,3-7,10,12-20H2,1-2H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:21,22,24,25,14,15,26,1,2,23,3,9,13,16,17,27,28,10,11,12,4,19,18,5,7,8,6,20,29,30,31,32/E:(5,6)(14,15)(19,20)(25,26)(30,31)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s5;s7;s8;s9;;s14;s14;s15;s7s8;s10s13;s11s12s16s17;;;s18;s21;s23;s25;s24;s26;s19s27s28;d7;d8;s6s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;6.9117,7.5542,0;6.0438,9.0665,0;2.6038,-.4989,0;2.6012,1.5124,0;7.7868,8.0564,0;6.9189,9.5687,0;3.4748,.0022,0;9.3895,9.3998,0;8.8829,10.2724,0;8.7162,8.6484,0;7.8965,10.0603,0;6.0392,8.0554,0;3.4735,1.0079,0;7.7933,9.0565,0;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;6.9115,6.5542,0;5.1796,9.5696,0;.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;8.2797,8.1407,0;7.956,7.5859,0;6.599,9.953,0;7.2423,9.9501,0;3.9672,.0892,0;3.6455,-.4677,0;9.7933,9.6947,0;9.725,9.029,0;8.7273,10.7476,0;9.3392,10.4769,0;9.1214,8.3555,0;8.4673,8.2147,0;7.3965,10.0591,0;7.843,10.5574,0;5.547,8.1434,0;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_p7_t0;CHEMBL5186376_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p7_t0.sdf

Formula	C₂₈H₄₂NO₃
MW	440.64
InChIKey	BRXZKLAYAVMIIP-JOUCUJBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
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	5.53
logP	4.1263
PSA	47.81
MR	132.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.05117
PM7_Total_Energy_ev	-5073.59997
PM7_Electronic_Energy_ev	-54179.6546
PM7_Dipole_Debye	7.21028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.303
PM7_LUMO_Energy_ev	-2.795
PM7_COSMO_Area_square_ang	432.94
PM7_COSMO_Volue_cubic_ang	586.04
PM7_Electron_Affinity_ev	2.795
PM7_Ionization_Energy_ev	11.303
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-7.049
PM7_Electronigativity_ev	7.049
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	5.840197578749413
OPENEYE_Name	(~{R})-4-(7,9-dioxospiro[4.5]decan-8-yl)butyl-[(2~{S})-8-methoxytetralin-2-yl]-propyl-ammonium
SMILES	c1cc2c(c(c1)OC)CC(CC2)[NH+](CCC)CCCCC3C(=O)CC4(CC3=O)CCCC4
Canonical_SMILES	CCC[N@@H+]([C@H]1CCc2c(C1)c(OC)ccc2)CCCCC1C(=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/h8-9,11,22-23H,3-7,10,12-20H2,1-2H3/p+1/fC28H42NO3/h29H/q+1
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/h8-9,11,22-23H,3-7,10,12-20H2,1-2H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:21,22,24,25,14,15,26,1,2,23,3,9,13,16,17,27,28,10,11,12,4,19,18,5,7,8,6,20,29,30,31,32/E:(5,6)(14,15)(19,20)(25,26)(30,31)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s5;s7;s8;s9;;s14;s14;s15;s7s8;s10s13;s11s12s16s17;;;s18;s21;s23;s25;s24;s26;s19s27s28;d7;d8;s6s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;6.9117,7.5542,0;6.0438,9.0665,0;2.6038,-.4989,0;2.6012,1.5124,0;7.7868,8.0564,0;6.9189,9.5687,0;3.4748,.0022,0;9.3895,9.3998,0;8.8829,10.2724,0;8.7162,8.6484,0;7.8965,10.0603,0;6.0392,8.0554,0;3.4735,1.0079,0;7.7933,9.0565,0;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;6.9115,6.5542,0;5.1796,9.5696,0;.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;8.2797,8.1407,0;7.956,7.5859,0;6.599,9.953,0;7.2423,9.9501,0;3.9672,.0892,0;3.6455,-.4677,0;9.7933,9.6947,0;9.725,9.029,0;8.7273,10.7476,0;9.3392,10.4769,0;9.1214,8.3555,0;8.4673,8.2147,0;7.3965,10.0591,0;7.843,10.5574,0;5.547,8.1434,0;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_p7_t0;CHEMBL5186376_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p7_t0.sdf