CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100862_p7 (903)

Formula C₁₉H₃₀NO

MW 288.45

InChIKey RLCBDWAUAICANB-ZCLFDDACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.7879

PSA 13.67

MR 93.5047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.23612

PM7_Total_Energy_ev -3214.55347

PM7_Electronic_Energy_ev -28516.4793

PM7_Dipole_Debye 6.10621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.214

PM7_LUMO_Energy_ev -3.208

PM7_COSMO_Area_square_ang 313.89

PM7_COSMO_Volue_cubic_ang 391.89

PM7_Electron_Affinity_ev 3.208

PM7_Ionization_Energy_ev 12.214

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -7.711

PM7_Electronigativity_ev 7.711

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 6.602211969797913

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-2,4,6-triene

SMILES c1ccc2c(c1)CC3C(C2(CC[NH+]3CC(C)OC)C)(C)C

Canonical_SMILES CO[C@H](C[N@H+]1CC[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/p+1/fC19H30NO/h20H/q+1

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/p+1/t14-,17+,19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;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;4.5958,4.6422,0;-.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;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;4.271,3.5724,0;3.2852,3.4042,0;3.1171,4.39,0;4.5424,1.9334,0;

Duplicates CHEMBL100862_p7;CHEMBL102028_p7;CHEMBL607229_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p7.sdf

Formula	C₁₉H₃₀NO
MW	288.45
InChIKey	RLCBDWAUAICANB-ZCLFDDACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.7879
PSA	13.67
MR	93.5047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.23612
PM7_Total_Energy_ev	-3214.55347
PM7_Electronic_Energy_ev	-28516.4793
PM7_Dipole_Debye	6.10621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.214
PM7_LUMO_Energy_ev	-3.208
PM7_COSMO_Area_square_ang	313.89
PM7_COSMO_Volue_cubic_ang	391.89
PM7_Electron_Affinity_ev	3.208
PM7_Ionization_Energy_ev	12.214
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-7.711
PM7_Electronigativity_ev	7.711
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	6.602211969797913
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-2,4,6-triene
SMILES	c1ccc2c(c1)CC3C(C2(CC[NH+]3CC(C)OC)C)(C)C
Canonical_SMILES	CO[C@H](C[N@H+]1CC[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/p+1/fC19H30NO/h20H/q+1
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/p+1/t14-,17+,19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;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;4.5958,4.6422,0;-.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;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;4.271,3.5724,0;3.2852,3.4042,0;3.1171,4.39,0;4.5424,1.9334,0;
Duplicates	CHEMBL100862_p7;CHEMBL102028_p7;CHEMBL607229_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100862_p7.sdf