CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100731_p0 (774)

Formula C₂₀H₃₁NO₂

MW 317.47

InChIKey CZRKUPUQUCOJIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.6694

PSA 32.7

MR 99.632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.04771

PM7_Total_Energy_ev -3649.17775

PM7_Electronic_Energy_ev -31287.66782

PM7_Dipole_Debye 3.19882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 360.59

PM7_COSMO_Volue_cubic_ang 425.1

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -4.1535

PM7_Electronigativity_ev 4.1535

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 2.0331835297583973

OPENEYE_Name (1~{S},10~{S},13~{S})-10-[(2~{S})-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1cc(cc2c1CC3C(C2(CCN3CC(CCC)OC)C)C)O

Canonical_SMILES CCC[C@@H](CN1CC[C@]2([C@@H]([C@H]1Cc1c2cc(cc1)O)C)C)OC

InChI 1/C20H31NO2/c1-5-6-17(23-4)13-21-10-9-20(3)14(2)19(21)11-15-7-8-16(22)12-18(15)20/h7-8,12,14,17,19,22H,5-6,9-11,13H2,1-4H3

InChI_3D 1S/C20H31NO2/c1-5-6-17(23-4)13-21-10-9-20(3)14(2)19(21)11-15-7-8-16(22)12-18(15)20/h7-8,12,14,17,19,22H,5-6,9-11,13H2,1-4H3/t14-,17+,19-,20+/m1/s1

AuxInfo 1/0/N:15,13,14,16,17,18,1,2,8,9,7,3,19,10,4,6,20,5,11,12,21,22,23/rA:54cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s7s10;s5s8s10;s10;s12;;;s15;s17;;s18s19;s9s11s19;s6;s16s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;6.9656,6.7322,0;7.1844,3.1333,0;6.4624,5.8681,0;5.9592,5.0039,0;4.9529,3.2755,0;5.456,4.1397,0;4.0723,1.7632,0;.0167,-1.7556,0;6.3202,3.6365,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;6.5335,6.9838,0;7.3977,6.4806,0;7.2172,7.1643,0;7.436,3.5654,0;6.9328,2.7012,0;7.6165,2.8817,0;6.0303,6.1196,0;6.8945,5.6165,0;6.3913,4.7523,0;5.5271,5.2555,0;5.385,3.0239,0;4.5208,3.5271,0;5.024,4.3913,0;.2672,-2.1883,0;

Duplicates CHEMBL100731_p0;CHEMBL327272_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p0.sdf

Formula	C₂₀H₃₁NO₂
MW	317.47
InChIKey	CZRKUPUQUCOJIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.6694
PSA	32.7
MR	99.632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.04771
PM7_Total_Energy_ev	-3649.17775
PM7_Electronic_Energy_ev	-31287.66782
PM7_Dipole_Debye	3.19882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	360.59
PM7_COSMO_Volue_cubic_ang	425.1
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-4.1535
PM7_Electronigativity_ev	4.1535
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	2.0331835297583973
OPENEYE_Name	(1~{S},10~{S},13~{S})-10-[(2~{S})-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CCN3CC(CCC)OC)C)C)O
Canonical_SMILES	CCC[C@@H](CN1CC[C@]2([C@@H]([C@H]1Cc1c2cc(cc1)O)C)C)OC
InChI	1/C20H31NO2/c1-5-6-17(23-4)13-21-10-9-20(3)14(2)19(21)11-15-7-8-16(22)12-18(15)20/h7-8,12,14,17,19,22H,5-6,9-11,13H2,1-4H3
InChI_3D	1S/C20H31NO2/c1-5-6-17(23-4)13-21-10-9-20(3)14(2)19(21)11-15-7-8-16(22)12-18(15)20/h7-8,12,14,17,19,22H,5-6,9-11,13H2,1-4H3/t14-,17+,19-,20+/m1/s1
AuxInfo	1/0/N:15,13,14,16,17,18,1,2,8,9,7,3,19,10,4,6,20,5,11,12,21,22,23/rA:54cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s7s10;s5s8s10;s10;s12;;;s15;s17;;s18s19;s9s11s19;s6;s16s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;6.9656,6.7322,0;7.1844,3.1333,0;6.4624,5.8681,0;5.9592,5.0039,0;4.9529,3.2755,0;5.456,4.1397,0;4.0723,1.7632,0;.0167,-1.7556,0;6.3202,3.6365,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;6.5335,6.9838,0;7.3977,6.4806,0;7.2172,7.1643,0;7.436,3.5654,0;6.9328,2.7012,0;7.6165,2.8817,0;6.0303,6.1196,0;6.8945,5.6165,0;6.3913,4.7523,0;5.5271,5.2555,0;5.385,3.0239,0;4.5208,3.5271,0;5.024,4.3913,0;.2672,-2.1883,0;
Duplicates	CHEMBL100731_p0;CHEMBL327272_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p0.sdf