CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100429_p7 (452)

Formula C₁₉H₃₀NO₂

MW 304.45

InChIKey QPWYZQIIZHEABR-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 43.10727

PM7_Total_Energy_ev -3509.92011

PM7_Electronic_Energy_ev -30735.32376

PM7_Dipole_Debye 7.99416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.718

PM7_LUMO_Energy_ev -3.252

PM7_COSMO_Area_square_ang 322.92

PM7_COSMO_Volue_cubic_ang 401.72

PM7_Electron_Affinity_ev 3.252

PM7_Ionization_Energy_ev 11.718

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -7.485

PM7_Electronigativity_ev 7.485

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 6.617673635719348

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

SMILES c1cc(cc2c1C3(CC[NH+](C(C2)C3(C)C)CC(C)OC)C)O

Canonical_SMILES CO[C@H](C[N@H+]1CC[C@@]2(C([C@H]1Cc1c2ccc(c1)O)(C)C)C)C

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

InChI_3D 1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/p+1/t13-,17+,19-/m0/s1

AuxInfo 1/1/N:16,14,15,13,17,2,1,8,9,3,7,18,19,5,6,4,10,12,11,20,21,22/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;s8;s7;s4s8;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:1.5455,-.8888,0;.5157,-.889,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;;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;-1,-.0007,0;4.5958,4.6422,0;1.797,-1.3209,0;.2662,-1.3223,0;.2637,1.3218,0;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;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;5.2326,.152,0;4.5934,-.617,0;5.2975,-.5521,0;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;-1.2497,-.4339,0;4.5424,1.9334,0;

Duplicates CHEMBL100429_p7;CHEMBL100656_p7;CHEMBL320206_p7;CHEMBL333992_s0_p7;CHEMBL431236_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.sdf

Formula	C₁₉H₃₀NO₂
MW	304.45
InChIKey	QPWYZQIIZHEABR-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	43.10727
PM7_Total_Energy_ev	-3509.92011
PM7_Electronic_Energy_ev	-30735.32376
PM7_Dipole_Debye	7.99416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.718
PM7_LUMO_Energy_ev	-3.252
PM7_COSMO_Area_square_ang	322.92
PM7_COSMO_Volue_cubic_ang	401.72
PM7_Electron_Affinity_ev	3.252
PM7_Ionization_Energy_ev	11.718
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-7.485
PM7_Electronigativity_ev	7.485
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	6.617673635719348
OPENEYE_Name	(1~{S},9~{R},10~{R})-10-[(2~{S})-2-methoxypropyl]-1,13,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-5-ol
SMILES	c1cc(cc2c1C3(CC[NH+](C(C2)C3(C)C)CC(C)OC)C)O
Canonical_SMILES	CO[C@H](C[N@H+]1CC[C@@]2(C([C@H]1Cc1c2ccc(c1)O)(C)C)C)C
InChI	1/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/p+1/fC19H30NO2/h20H/q+1
InChI_3D	1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/p+1/t13-,17+,19-/m0/s1
AuxInfo	1/1/N:16,14,15,13,17,2,1,8,9,3,7,18,19,5,6,4,10,12,11,20,21,22/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;s8;s7;s4s8;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:1.5455,-.8888,0;.5157,-.889,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;;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;-1,-.0007,0;4.5958,4.6422,0;1.797,-1.3209,0;.2662,-1.3223,0;.2637,1.3218,0;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;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;5.2326,.152,0;4.5934,-.617,0;5.2975,-.5521,0;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;-1.2497,-.4339,0;4.5424,1.9334,0;
Duplicates	CHEMBL100429_p7;CHEMBL100656_p7;CHEMBL320206_p7;CHEMBL333992_s0_p7;CHEMBL431236_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.sdf