CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185327_p0_t0 (2527101)

Formula C₂₈H₄₁NO₃

MW 439.64

InChIKey BRXZKLAYAVMIIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.5434

PSA 46.61

MR 130.893

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.95141

PM7_Total_Energy_ev -5065.67264

PM7_Electronic_Energy_ev -52461.39202

PM7_Dipole_Debye 0.84333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev 0.294

PM7_COSMO_Area_square_ang 441.77

PM7_COSMO_Volue_cubic_ang 600.55

PM7_Electron_Affinity_ev -0.294

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.074

PM7_Electronigativity_ev 4.074

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 1.8998942307692308

OPENEYE_Name 8-[4-[[(2~{S})-8-methoxytetralin-2-yl]-propyl-amino]butyl]spiro[4.5]decane-7,9-dione

SMILES c1cc2c(c(c1)OC)CC(CC2)N(CCC)CCCCC3C(=O)CC4(CC3=O)CCCC4

Canonical_SMILES CCCN([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

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/t22-/m0/s1

AuxInfo 1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;9.7371,2.6442,0;10.6128,4.1519,0;2.6038,-.4989,0;2.6012,1.5124,0;10.6096,2.1374,0;11.4853,3.6451,0;3.4748,.0022,0;12.5743,1.4211,0;13.0768,2.2961,0;11.5869,1.6285,0;12.3998,3.0443,0;9.7349,3.6504,0;3.4735,1.0079,0;11.4789,2.6318,0;2.144,4.9506,0;.0019,3.0135,0;8.0114,3.3466,0;2.7867,4.1845,0;7.0266,3.1731,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;8.871,2.1443,0;10.6164,5.1519,0;.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;10.929,1.7527,0;10.2867,1.7556,0;11.6581,4.1143,0;11.9773,3.5558,0;3.9672,.0892,0;3.6455,-.4677,0;13.0316,1.2188,0;12.4209,.9452,0;13.4104,2.6685,0;13.482,2.0032,0;11.5359,1.1311,0;11.0869,1.6272,0;12.1488,3.4768,0;12.8036,3.3392,0;9.565,4.1206,0;3.966,.9214,0;1.7609,4.6292,0;2.527,5.272,0;1.8226,5.3336,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;8.0982,2.8542,0;7.9246,3.839,0;3.1697,4.5059,0;2.4036,3.8631,0;7.1134,2.6806,0;6.9398,3.6655,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;

Duplicates CHEMBL5185327_p0_t0;CHEMBL5186376_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t0.sdf

Formula	C₂₈H₄₁NO₃
MW	439.64
InChIKey	BRXZKLAYAVMIIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.5434
PSA	46.61
MR	130.893
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.95141
PM7_Total_Energy_ev	-5065.67264
PM7_Electronic_Energy_ev	-52461.39202
PM7_Dipole_Debye	0.84333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	0.294
PM7_COSMO_Area_square_ang	441.77
PM7_COSMO_Volue_cubic_ang	600.55
PM7_Electron_Affinity_ev	-0.294
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.074
PM7_Electronigativity_ev	4.074
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	1.8998942307692308
OPENEYE_Name	8-[4-[[(2~{S})-8-methoxytetralin-2-yl]-propyl-amino]butyl]spiro[4.5]decane-7,9-dione
SMILES	c1cc2c(c(c1)OC)CC(CC2)N(CCC)CCCCC3C(=O)CC4(CC3=O)CCCC4
Canonical_SMILES	CCCN([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
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/t22-/m0/s1
AuxInfo	1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;9.7371,2.6442,0;10.6128,4.1519,0;2.6038,-.4989,0;2.6012,1.5124,0;10.6096,2.1374,0;11.4853,3.6451,0;3.4748,.0022,0;12.5743,1.4211,0;13.0768,2.2961,0;11.5869,1.6285,0;12.3998,3.0443,0;9.7349,3.6504,0;3.4735,1.0079,0;11.4789,2.6318,0;2.144,4.9506,0;.0019,3.0135,0;8.0114,3.3466,0;2.7867,4.1845,0;7.0266,3.1731,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;8.871,2.1443,0;10.6164,5.1519,0;.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;10.929,1.7527,0;10.2867,1.7556,0;11.6581,4.1143,0;11.9773,3.5558,0;3.9672,.0892,0;3.6455,-.4677,0;13.0316,1.2188,0;12.4209,.9452,0;13.4104,2.6685,0;13.482,2.0032,0;11.5359,1.1311,0;11.0869,1.6272,0;12.1488,3.4768,0;12.8036,3.3392,0;9.565,4.1206,0;3.966,.9214,0;1.7609,4.6292,0;2.527,5.272,0;1.8226,5.3336,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;8.0982,2.8542,0;7.9246,3.839,0;3.1697,4.5059,0;2.4036,3.8631,0;7.1134,2.6806,0;6.9398,3.6655,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;
Duplicates	CHEMBL5185327_p0_t0;CHEMBL5186376_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185327_p0_t0.sdf