CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193519_p0 (2536024)

Formula C₁₈H₃₀N₂O₂

MW 306.45

InChIKey OPWOSZNYWJZBQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.1752

PSA 43.78

MR 95.2058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.75186

PM7_Total_Energy_ev -3579.74048

PM7_Electronic_Energy_ev -30715.92802

PM7_Dipole_Debye 4.24123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev 1.458

PM7_COSMO_Area_square_ang 329.64

PM7_COSMO_Volue_cubic_ang 397.09

PM7_Electron_Affinity_ev -1.458

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 10.027

PM7_Global_Hardness_ev 5.0135

PM7_Global_Softness_ev 0.1994614540740002

PM7_Chemical_Potential_ev -3.5555

PM7_Electronigativity_ev 3.5555

PM7_Back_Donation_Energy_ev -1.253375

PM7_Electrophilicity_ev 1.2607539892290816

OPENEYE_Name (1~{S},3~{R},5~{S})-7-cyclohexyl-1-cyclopentyl-3-hydroxy-1,7-diazaspiro[4.4]nonan-6-one

SMILES C1(=O)C2(CCN1C3CCCCC3)CC(CN2C4CCCC4)O

Canonical_SMILES O[C@H]1CN([C@]2(C1)CCN(C2=O)C1CCCCC1)C1CCCC1

InChI 1/C18H30N2O2/c21-16-12-18(20(13-16)15-8-4-5-9-15)10-11-19(17(18)22)14-6-2-1-3-7-14/h14-16,21H,1-13H2

InChI_3D 1S/C18H30N2O2/c21-16-12-18(20(13-16)15-8-4-5-9-15)10-11-19(17(18)22)14-6-2-1-3-7-14/h14-16,21H,1-13H2/t16-,18+/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,1,18,19,20,22,21/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s4;s5;s6;;;s11;;s7s8;s9s10;s12s14;s1s11s12;s1s13s15;s14s16s18;d1;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;/rC:2.1336,-.3137,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;.3933,-3.1772,0;1.3055,-3.5907,0;4.9438,-.1177,0;5.0768,-1.8476,0;.5023,-2.1817,0;1.9812,-2.8475,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;1.482,-1.9808,0;.0051,1.0001,0;1.5416,.4923,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;.2359,-3.6518,0;-.0953,-3.0707,0;1.7084,-3.8868,0;1.0529,-4.0222,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;.0023,-2.1791,0;.4532,-1.6842,0;2.3864,-2.5545,0;2.3145,-3.2202,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;1.9393,-1.7788,0;-.0964,1.4897,0;-2.0281,1.232,0;

Duplicates CHEMBL5193519_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p0.sdf

Formula	C₁₈H₃₀N₂O₂
MW	306.45
InChIKey	OPWOSZNYWJZBQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.1752
PSA	43.78
MR	95.2058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.75186
PM7_Total_Energy_ev	-3579.74048
PM7_Electronic_Energy_ev	-30715.92802
PM7_Dipole_Debye	4.24123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	1.458
PM7_COSMO_Area_square_ang	329.64
PM7_COSMO_Volue_cubic_ang	397.09
PM7_Electron_Affinity_ev	-1.458
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	10.027
PM7_Global_Hardness_ev	5.0135
PM7_Global_Softness_ev	0.1994614540740002
PM7_Chemical_Potential_ev	-3.5555
PM7_Electronigativity_ev	3.5555
PM7_Back_Donation_Energy_ev	-1.253375
PM7_Electrophilicity_ev	1.2607539892290816
OPENEYE_Name	(1~{S},3~{R},5~{S})-7-cyclohexyl-1-cyclopentyl-3-hydroxy-1,7-diazaspiro[4.4]nonan-6-one
SMILES	C1(=O)C2(CCN1C3CCCCC3)CC(CN2C4CCCC4)O
Canonical_SMILES	O[C@H]1CN([C@]2(C1)CCN(C2=O)C1CCCCC1)C1CCCC1
InChI	1/C18H30N2O2/c21-16-12-18(20(13-16)15-8-4-5-9-15)10-11-19(17(18)22)14-6-2-1-3-7-14/h14-16,21H,1-13H2
InChI_3D	1S/C18H30N2O2/c21-16-12-18(20(13-16)15-8-4-5-9-15)10-11-19(17(18)22)14-6-2-1-3-7-14/h14-16,21H,1-13H2/t16-,18+/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,1,18,19,20,22,21/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s4;s5;s6;;;s11;;s7s8;s9s10;s12s14;s1s11s12;s1s13s15;s14s16s18;d1;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;/rC:2.1336,-.3137,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;.3933,-3.1772,0;1.3055,-3.5907,0;4.9438,-.1177,0;5.0768,-1.8476,0;.5023,-2.1817,0;1.9812,-2.8475,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;1.482,-1.9808,0;.0051,1.0001,0;1.5416,.4923,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;.2359,-3.6518,0;-.0953,-3.0707,0;1.7084,-3.8868,0;1.0529,-4.0222,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;.0023,-2.1791,0;.4532,-1.6842,0;2.3864,-2.5545,0;2.3145,-3.2202,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;1.9393,-1.7788,0;-.0964,1.4897,0;-2.0281,1.232,0;
Duplicates	CHEMBL5193519_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p0.sdf