CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101928_p7 (2079)

Formula C₁₉H₃₀NO₂

MW 304.45

InChIKey ZZDBWKNXQCIZFX-GPMFORRQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.4935

PSA 33.9

MR 95.5277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.97432

PM7_Total_Energy_ev -3509.92379

PM7_Electronic_Energy_ev -30759.31957

PM7_Dipole_Debye 7.73902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -3.239

PM7_COSMO_Area_square_ang 323.26

PM7_COSMO_Volue_cubic_ang 403.19

PM7_Electron_Affinity_ev 3.239

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -7.466

PM7_Electronigativity_ev 7.466

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 6.5934653418500115

OPENEYE_Name (1~{R},9~{S},10~{S})-10-[(2~{R})-2-methoxypropyl]-1,13,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1cc(cc2c1CC3C(C2(CC[NH+]3CC(C)OC)C)(C)C)O

Canonical_SMILES CO[C@@H](C[N@@H+]1CC[C@]2(C([C@@H]1Cc1c2cc(cc1)O)(C)C)C)C

InChI 1/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/p+1/fC19H30NO2/h20H/q+1

InChI_3D 1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/p+1/t13-,17+,19-/m1/s1

AuxInfo 1/1/N:16,14,15,13,17,1,2,8,9,7,3,18,19,4,6,5,10,12,11,20,21,22/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s7;s5s8;s10s11;s11;s12;s12;;;;s16s18;s9s10s18;s6;s17s19;s1;s2;s3;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;s21;s20;/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;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.0698,-1.7407,0;4.9083,2.0103,0;4.913,-.2325,0;3.4419,5.4598,0;5.5815,4.8103,0;3.7781,3.4883,0;3.61,4.4741,0;4.0723,1.7632,0;.0167,-1.7556,0;4.5958,4.6422,0;.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;3.0643,2.2728,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;5.2326,.152,0;5.2975,-.5521,0;4.5934,-.617,0;2.949,5.3758,0;3.9348,5.5439,0;3.3578,5.9527,0;5.4975,5.3032,0;5.6656,4.3174,0;6.0744,4.8943,0;3.2852,3.4042,0;4.271,3.5724,0;3.1171,4.39,0;.2672,-2.1883,0;4.5424,1.9334,0;

Duplicates CHEMBL101928_p7;CHEMBL328413_p7;CHEMBL329980_p7;CHEMBL330661_p7;CHEMBL421633_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101928_p7.sdf

Formula	C₁₉H₃₀NO₂
MW	304.45
InChIKey	ZZDBWKNXQCIZFX-GPMFORRQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.4935
PSA	33.9
MR	95.5277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.97432
PM7_Total_Energy_ev	-3509.92379
PM7_Electronic_Energy_ev	-30759.31957
PM7_Dipole_Debye	7.73902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-3.239
PM7_COSMO_Area_square_ang	323.26
PM7_COSMO_Volue_cubic_ang	403.19
PM7_Electron_Affinity_ev	3.239
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-7.466
PM7_Electronigativity_ev	7.466
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	6.5934653418500115
OPENEYE_Name	(1~{R},9~{S},10~{S})-10-[(2~{R})-2-methoxypropyl]-1,13,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CC[NH+]3CC(C)OC)C)(C)C)O
Canonical_SMILES	CO[C@@H](C[N@@H+]1CC[C@]2(C([C@@H]1Cc1c2cc(cc1)O)(C)C)C)C
InChI	1/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/p+1/fC19H30NO2/h20H/q+1
InChI_3D	1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/p+1/t13-,17+,19-/m1/s1
AuxInfo	1/1/N:16,14,15,13,17,1,2,8,9,7,3,18,19,4,6,5,10,12,11,20,21,22/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s7;s5s8;s10s11;s11;s12;s12;;;;s16s18;s9s10s18;s6;s17s19;s1;s2;s3;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;s21;s20;/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;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.0698,-1.7407,0;4.9083,2.0103,0;4.913,-.2325,0;3.4419,5.4598,0;5.5815,4.8103,0;3.7781,3.4883,0;3.61,4.4741,0;4.0723,1.7632,0;.0167,-1.7556,0;4.5958,4.6422,0;.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;3.0643,2.2728,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;5.2326,.152,0;5.2975,-.5521,0;4.5934,-.617,0;2.949,5.3758,0;3.9348,5.5439,0;3.3578,5.9527,0;5.4975,5.3032,0;5.6656,4.3174,0;6.0744,4.8943,0;3.2852,3.4042,0;4.271,3.5724,0;3.1171,4.39,0;.2672,-2.1883,0;4.5424,1.9334,0;
Duplicates	CHEMBL101928_p7;CHEMBL328413_p7;CHEMBL329980_p7;CHEMBL330661_p7;CHEMBL421633_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101928_p7.sdf