CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100731_p7 (775)

Formula C₂₀H₃₂NO₂

MW 318.48

InChIKey CZRKUPUQUCOJIK-XRGXGMJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

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 3.61

logP 3.8836

PSA 33.9

MR 100.595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.02183

PM7_Total_Energy_ev -3656.63403

PM7_Electronic_Energy_ev -31754.29576

PM7_Dipole_Debye 5.36786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.733

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 360.78

PM7_COSMO_Volue_cubic_ang 427.28

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 11.733

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -7.697

PM7_Electronigativity_ev 7.697

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 7.339421333002973

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

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

Canonical_SMILES CCC[C@@H](C[N@@H+]1CC[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/p+1/fC20H32NO2/h21H/q+1

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/p+1/t14-,17+,19-,20+/m1/s1

AuxInfo 1/1/N:15,13,14,16,17,18,1,2,8,9,7,3,19,10,4,6,20,5,11,12,21,22,23/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.1057,7.4314,0;5.5815,4.8103,0;3.2738,6.4456,0;3.4419,5.4598,0;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;3.9517,.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;2.6128,7.3473,0;3.5985,7.5154,0;3.0216,7.9243,0;5.4975,5.3032,0;5.6656,4.3174,0;6.0744,4.8943,0;3.7666,6.5297,0;2.7809,6.3615,0;3.9348,5.5439,0;2.949,5.3758,0;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 CHEMBL100731_p7;CHEMBL327272_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p7.sdf

Formula	C₂₀H₃₂NO₂
MW	318.48
InChIKey	CZRKUPUQUCOJIK-XRGXGMJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
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	3.61
logP	3.8836
PSA	33.9
MR	100.595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.02183
PM7_Total_Energy_ev	-3656.63403
PM7_Electronic_Energy_ev	-31754.29576
PM7_Dipole_Debye	5.36786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.733
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	360.78
PM7_COSMO_Volue_cubic_ang	427.28
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	11.733
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-7.697
PM7_Electronigativity_ev	7.697
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	7.339421333002973
OPENEYE_Name	(1~{S},9~{R},10~{S},13~{S})-10-[(2~{S})-2-methoxypentyl]-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CC[NH+]3CC(CCC)OC)C)C)O
Canonical_SMILES	CCC[C@@H](C[N@@H+]1CC[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/p+1/fC20H32NO2/h21H/q+1
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/p+1/t14-,17+,19-,20+/m1/s1
AuxInfo	1/1/N:15,13,14,16,17,18,1,2,8,9,7,3,19,10,4,6,20,5,11,12,21,22,23/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.1057,7.4314,0;5.5815,4.8103,0;3.2738,6.4456,0;3.4419,5.4598,0;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;3.9517,.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;2.6128,7.3473,0;3.5985,7.5154,0;3.0216,7.9243,0;5.4975,5.3032,0;5.6656,4.3174,0;6.0744,4.8943,0;3.7666,6.5297,0;2.7809,6.3615,0;3.9348,5.5439,0;2.949,5.3758,0;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	CHEMBL100731_p7;CHEMBL327272_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100731_p7.sdf