CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191913_p0 (2534256)

Formula C₁₈H₂₆N₂O

MW 286.42

InChIKey GFOHORSWRSPJHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.7853

PSA 23.55

MR 93.619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.65755

PM7_Total_Energy_ev -3229.99669

PM7_Electronic_Energy_ev -26373.32693

PM7_Dipole_Debye 2.68432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 318.41

PM7_COSMO_Volue_cubic_ang 382.11

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.034063821618429

OPENEYE_Name 2-benzyl-8-isopropyl-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)CN2C(=O)C3(CC2)CCN(CC3)C(C)C

Canonical_SMILES CC(N1CCC2(CC1)CCN(C2=O)Cc1ccccc1)C

InChI 1/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3

InChI_3D 1S/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,9,10,8,12,13,11,17,18,6,7,14,20,19,21/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;s7s8s9s10;;;s6;s15s16;s7s11s17;s12s13s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;5.1047,-2.6698,0;6.1175,-1.2611,0;5.1989,-1.6691,0;2.617,-.8182,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;-1.7514,.9976,0;-1.7486,-1.0024,0;4.3869,-1.0853,0;-1.75,-.0024,0;3.575,-.5016,0;;2.3128,-1.7708,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;4.6496,-2.8768,0;6.1687,-.7637,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-2.2514,.9969,0;-1.7521,1.4976,0;-1.2514,.9983,0;-1.2486,-1.0017,0;-2.2486,-1.0031,0;-1.7479,-1.5024,0;4.0951,-1.4913,0;4.6788,-.6794,0;-2.25,-.0031,0;

Duplicates CHEMBL5191913_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p0.sdf

Formula	C₁₈H₂₆N₂O
MW	286.42
InChIKey	GFOHORSWRSPJHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.7853
PSA	23.55
MR	93.619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.65755
PM7_Total_Energy_ev	-3229.99669
PM7_Electronic_Energy_ev	-26373.32693
PM7_Dipole_Debye	2.68432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	318.41
PM7_COSMO_Volue_cubic_ang	382.11
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.034063821618429
OPENEYE_Name	2-benzyl-8-isopropyl-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)CN2C(=O)C3(CC2)CCN(CC3)C(C)C
Canonical_SMILES	CC(N1CCC2(CC1)CCN(C2=O)Cc1ccccc1)C
InChI	1/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChI_3D	1S/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,9,10,8,12,13,11,17,18,6,7,14,20,19,21/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;s7s8s9s10;;;s6;s15s16;s7s11s17;s12s13s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;5.1047,-2.6698,0;6.1175,-1.2611,0;5.1989,-1.6691,0;2.617,-.8182,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;-1.7514,.9976,0;-1.7486,-1.0024,0;4.3869,-1.0853,0;-1.75,-.0024,0;3.575,-.5016,0;;2.3128,-1.7708,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;4.6496,-2.8768,0;6.1687,-.7637,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-2.2514,.9969,0;-1.7521,1.4976,0;-1.2514,.9983,0;-1.2486,-1.0017,0;-2.2486,-1.0031,0;-1.7479,-1.5024,0;4.0951,-1.4913,0;4.6788,-.6794,0;-2.25,-.0031,0;
Duplicates	CHEMBL5191913_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p0.sdf