CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193519_p7 (2536025)

Formula C₁₈H₃₁N₂O₂

MW 307.46

InChIKey OPWOSZNYWJZBQJ-FSSAIWPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.3894

PSA 44.98

MR 96.1685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.87058

PM7_Total_Energy_ev -3587.19956

PM7_Electronic_Energy_ev -31114.73785

PM7_Dipole_Debye 5.68865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.623

PM7_LUMO_Energy_ev -3.665

PM7_COSMO_Area_square_ang 331.49

PM7_COSMO_Volue_cubic_ang 401.09

PM7_Electron_Affinity_ev 3.665

PM7_Ionization_Energy_ev 12.623

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -8.144

PM7_Electronigativity_ev 8.144

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 7.403966956910025

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

SMILES C1(=O)C2(CCN1C3CCCCC3)CC(C[NH+]2C4CCCC4)O

Canonical_SMILES O[C@H]1C[N@H+]([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/p+1/fC18H31N2O2/h20H/q+1

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/p+1/t16-,18+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:2.1336,-.3137,0;4.9964,-2.9708,0;4.0334,-2.7008,0;5.7156,-2.276,0;1.1743,-3.2221,0;.2207,-3.5284,0;3.7873,-1.7262,0;5.4695,-1.3014,0;1.18,-2.2207,0;-.3654,-2.7127,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.2298,-1.9088,0;.0051,1.0001,0;1.5416,.4923,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9836,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0717,0;5.9957,-2.6902,0;1.2763,-3.7116,0;1.6718,-3.1722,0;-.2135,-3.7764,0;.4222,-3.986,0;3.3316,-1.9319,0;3.5048,-1.3137,0;5.5222,-.8042,0;5.9682,-1.266,0;1.677,-2.2753,0;1.2858,-1.732,0;-.7344,-2.3752,0;-.7392,-3.0448,0;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;4.7228,-.5719,0;-.2014,-1.6558,0;-.0964,1.4897,0;-2.0281,1.232,0;1.3813,-.5659,0;

Duplicates CHEMBL5193519_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p7.sdf

Formula	C₁₈H₃₁N₂O₂
MW	307.46
InChIKey	OPWOSZNYWJZBQJ-FSSAIWPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.3894
PSA	44.98
MR	96.1685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.87058
PM7_Total_Energy_ev	-3587.19956
PM7_Electronic_Energy_ev	-31114.73785
PM7_Dipole_Debye	5.68865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.623
PM7_LUMO_Energy_ev	-3.665
PM7_COSMO_Area_square_ang	331.49
PM7_COSMO_Volue_cubic_ang	401.09
PM7_Electron_Affinity_ev	3.665
PM7_Ionization_Energy_ev	12.623
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-8.144
PM7_Electronigativity_ev	8.144
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	7.403966956910025
OPENEYE_Name	(1~{S},3~{R},5~{S})-7-cyclohexyl-1-cyclopentyl-3-hydroxy-7-aza-1-azoniaspiro[4.4]nonan-6-one
SMILES	C1(=O)C2(CCN1C3CCCCC3)CC(C[NH+]2C4CCCC4)O
Canonical_SMILES	O[C@H]1C[N@H+]([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/p+1/fC18H31N2O2/h20H/q+1
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/p+1/t16-,18+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:2.1336,-.3137,0;4.9964,-2.9708,0;4.0334,-2.7008,0;5.7156,-2.276,0;1.1743,-3.2221,0;.2207,-3.5284,0;3.7873,-1.7262,0;5.4695,-1.3014,0;1.18,-2.2207,0;-.3654,-2.7127,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.2298,-1.9088,0;.0051,1.0001,0;1.5416,.4923,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9836,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0717,0;5.9957,-2.6902,0;1.2763,-3.7116,0;1.6718,-3.1722,0;-.2135,-3.7764,0;.4222,-3.986,0;3.3316,-1.9319,0;3.5048,-1.3137,0;5.5222,-.8042,0;5.9682,-1.266,0;1.677,-2.2753,0;1.2858,-1.732,0;-.7344,-2.3752,0;-.7392,-3.0448,0;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;4.7228,-.5719,0;-.2014,-1.6558,0;-.0964,1.4897,0;-2.0281,1.232,0;1.3813,-.5659,0;
Duplicates	CHEMBL5193519_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193519_p7.sdf