CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100862_p0 (902)

Formula C₁₉H₂₉NO

MW 287.44

InChIKey RLCBDWAUAICANB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.5737

PSA 12.47

MR 92.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.04469

PM7_Total_Energy_ev -3206.76381

PM7_Electronic_Energy_ev -27876.50973

PM7_Dipole_Debye 1.48949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 315.51

PM7_COSMO_Volue_cubic_ang 392.79

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -3.9205

PM7_Electronigativity_ev 3.9205

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 1.756005969381926

OPENEYE_Name (1~{S},9~{R},10~{R})-10-[(2~{S})-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene

SMILES c1ccc2c(c1)CC3C(C2(CCN3CC(C)OC)C)(C)C

Canonical_SMILES CO[C@H](CN1CC[C@@]2(C([C@H]1Cc1c2cccc1)(C)C)C)C

InChI 1/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3

InChI_3D 1S/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3/t14-,17+,19-/m0/s1

AuxInfo 1/0/N:16,14,15,13,17,1,2,3,4,8,9,7,18,19,5,6,10,12,11,20,21/E:(2,3)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;s6s8;s10s11;s11;s12;s12;;;;s16s18;s9s10s18;s17s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;.5157,-.889,0;.514,.889,0;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.0698,-1.7407,0;4.9083,2.0103,0;4.913,-.2325,0;5.9592,5.0039,0;7.1844,3.1333,0;4.9529,3.2755,0;5.456,4.1397,0;4.0723,1.7632,0;6.3202,3.6365,0;-.5,-.0004,0;.2662,-1.3223,0;.2637,1.3218,0;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;3.0643,2.2728,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.5871,2.3935,0;5.2295,1.6272,0;5.2915,2.3315,0;5.2326,.152,0;4.5934,-.617,0;5.2975,-.5521,0;5.5271,5.2555,0;6.3913,4.7523,0;6.2108,5.436,0;6.9328,2.7012,0;7.436,3.5654,0;7.6165,2.8817,0;4.5208,3.5271,0;5.385,3.0239,0;5.024,4.3913,0;

Duplicates CHEMBL100862_p0;CHEMBL102028_p0;CHEMBL607229_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p0.sdf

Formula	C₁₉H₂₉NO
MW	287.44
InChIKey	RLCBDWAUAICANB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.5737
PSA	12.47
MR	92.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.04469
PM7_Total_Energy_ev	-3206.76381
PM7_Electronic_Energy_ev	-27876.50973
PM7_Dipole_Debye	1.48949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	315.51
PM7_COSMO_Volue_cubic_ang	392.79
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-3.9205
PM7_Electronigativity_ev	3.9205
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	1.756005969381926
OPENEYE_Name	(1~{S},9~{R},10~{R})-10-[(2~{S})-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene
SMILES	c1ccc2c(c1)CC3C(C2(CCN3CC(C)OC)C)(C)C
Canonical_SMILES	CO[C@H](CN1CC[C@@]2(C([C@H]1Cc1c2cccc1)(C)C)C)C
InChI	1/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3
InChI_3D	1S/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3/t14-,17+,19-/m0/s1
AuxInfo	1/0/N:16,14,15,13,17,1,2,3,4,8,9,7,18,19,5,6,10,12,11,20,21/E:(2,3)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;s6s8;s10s11;s11;s12;s12;;;;s16s18;s9s10s18;s17s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;.5157,-.889,0;.514,.889,0;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.0698,-1.7407,0;4.9083,2.0103,0;4.913,-.2325,0;5.9592,5.0039,0;7.1844,3.1333,0;4.9529,3.2755,0;5.456,4.1397,0;4.0723,1.7632,0;6.3202,3.6365,0;-.5,-.0004,0;.2662,-1.3223,0;.2637,1.3218,0;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;3.0643,2.2728,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.5871,2.3935,0;5.2295,1.6272,0;5.2915,2.3315,0;5.2326,.152,0;4.5934,-.617,0;5.2975,-.5521,0;5.5271,5.2555,0;6.3913,4.7523,0;6.2108,5.436,0;6.9328,2.7012,0;7.436,3.5654,0;7.6165,2.8817,0;4.5208,3.5271,0;5.385,3.0239,0;5.024,4.3913,0;
Duplicates	CHEMBL100862_p0;CHEMBL102028_p0;CHEMBL607229_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p0.sdf