CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101727_p7 (1856)

Formula C₂₀H₃₄N₂

MW 302.5

InChIKey DPUORKKNVQNNKU-CWAYIQMRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 2.723

PSA 8.88

MR 101.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 349.65437

PM7_Total_Energy_ev -3272.77617

PM7_Electronic_Energy_ev -27997.78597

PM7_Dipole_Debye 37.77041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.924

PM7_LUMO_Energy_ev -7.053

PM7_COSMO_Area_square_ang 367.79

PM7_COSMO_Volue_cubic_ang 429.52

PM7_Electron_Affinity_ev 7.053

PM7_Ionization_Energy_ev 12.924

PM7_Energy_Gap_ev 5.871

PM7_Global_Hardness_ev 2.9355

PM7_Global_Softness_ev 0.340657468915006

PM7_Chemical_Potential_ev -9.9885

PM7_Electronigativity_ev 9.9885

PM7_Back_Donation_Energy_ev -0.733875

PM7_Electrophilicity_ev 16.993720362800204

OPENEYE_Name dimethyl-[3-[(2~{R})-8-phenyl-2-azoniaspiro[4.5]decan-2-yl]propyl]ammonium

SMILES c1ccc(cc1)C2CCC3(CC2)CC[NH+](C3)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[N@H+]1CC[C@@]2(C1)CC[C@H](CC2)c1ccccc1)C

InChI 1/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3/p+2/fC20H34N2/h21-22H/q+2

InChI_3D 1S/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3/p+2/t19-,20-

AuxInfo 1/1/N:16,17,1,2,3,18,4,5,7,8,9,10,11,20,19,12,13,6,14,15,22,21/E:(1,2)(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;;s6s7s8;s9s10s11s13;;;;s18;s18;s12s13s19;s16s17s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-2.8745,-2.4244,0;-3.0535,-1.4405,0;-1.9349,-2.7668,0;-2.2851,-.7925,0;-1.1665,-2.1187,0;-1.3377,-1.1283,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;;2.0197,-.0049,0;3.5552,5.3615,0;4.7374,6.1376,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;

Duplicates CHEMBL101727_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p7.sdf

Formula	C₂₀H₃₄N₂
MW	302.5
InChIKey	DPUORKKNVQNNKU-CWAYIQMRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	2.723
PSA	8.88
MR	101.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	349.65437
PM7_Total_Energy_ev	-3272.77617
PM7_Electronic_Energy_ev	-27997.78597
PM7_Dipole_Debye	37.77041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.924
PM7_LUMO_Energy_ev	-7.053
PM7_COSMO_Area_square_ang	367.79
PM7_COSMO_Volue_cubic_ang	429.52
PM7_Electron_Affinity_ev	7.053
PM7_Ionization_Energy_ev	12.924
PM7_Energy_Gap_ev	5.871
PM7_Global_Hardness_ev	2.9355
PM7_Global_Softness_ev	0.340657468915006
PM7_Chemical_Potential_ev	-9.9885
PM7_Electronigativity_ev	9.9885
PM7_Back_Donation_Energy_ev	-0.733875
PM7_Electrophilicity_ev	16.993720362800204
OPENEYE_Name	dimethyl-[3-[(2~{R})-8-phenyl-2-azoniaspiro[4.5]decan-2-yl]propyl]ammonium
SMILES	c1ccc(cc1)C2CCC3(CC2)CC[NH+](C3)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[N@H+]1CC[C@@]2(C1)CC[C@H](CC2)c1ccccc1)C
InChI	1/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3/p+2/fC20H34N2/h21-22H/q+2
InChI_3D	1S/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3/p+2/t19-,20-
AuxInfo	1/1/N:16,17,1,2,3,18,4,5,7,8,9,10,11,20,19,12,13,6,14,15,22,21/E:(1,2)(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;;s6s7s8;s9s10s11s13;;;;s18;s18;s12s13s19;s16s17s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-2.8745,-2.4244,0;-3.0535,-1.4405,0;-1.9349,-2.7668,0;-2.2851,-.7925,0;-1.1665,-2.1187,0;-1.3377,-1.1283,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;;2.0197,-.0049,0;3.5552,5.3615,0;4.7374,6.1376,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;
Duplicates	CHEMBL101727_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p7.sdf