CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101943_p7 (2093)

Formula C₁₈H₃₈N₂

MW 282.51

InChIKey QBGWVNFVXGAMCV-DVTUADGNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 3.6232

PSA 32.08

MR 95.6308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 303.45916

PM7_Total_Energy_ev -3081.87564

PM7_Electronic_Energy_ev -27274.18756

PM7_Dipole_Debye 42.42588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.661

PM7_LUMO_Energy_ev -7.23

PM7_COSMO_Area_square_ang 355.9

PM7_COSMO_Volue_cubic_ang 418.28

PM7_Electron_Affinity_ev 7.23

PM7_Ionization_Energy_ev 14.661

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -10.9455

PM7_Electronigativity_ev 10.9455

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 16.122186818732338

OPENEYE_Name 3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propylammonium

SMILES C1CC(CCC12CC[NH+](C2)CCC[NH3+])(CCC)CCC

Canonical_SMILES [NH3+]CCC[N@H+]1CCC2(C1)CCC(CC2)(CCC)CCC

InChI 1/C18H36N2/c1-3-6-17(7-4-2)8-10-18(11-9-17)12-15-20(16-18)14-5-13-19/h3-16,19H2,1-2H3/p+2/fC18H38N2/h19-20H/q+2

InChI_3D 1S/C18H36N2/c1-3-6-17(7-4-2)8-10-18(11-9-17)12-15-20(16-18)14-5-13-19/h3-16,19H2,1-2H3/p+2

AuxInfo 1/1/N:10,11,14,15,16,12,13,3,4,1,2,5,18,17,6,7,9,8,20,19/E:(1,2)(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;s9;s9;s10s12;s11s13;;s16;s16;s6s7s17;s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s19;s20;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;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;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;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;4.0448,5.26,0;5.024,5.057,0;4.0675,.4576,0;4.6359,5.6481,0;

Duplicates CHEMBL101943_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p7.sdf

Formula	C₁₈H₃₈N₂
MW	282.51
InChIKey	QBGWVNFVXGAMCV-DVTUADGNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	3.6232
PSA	32.08
MR	95.6308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	303.45916
PM7_Total_Energy_ev	-3081.87564
PM7_Electronic_Energy_ev	-27274.18756
PM7_Dipole_Debye	42.42588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.661
PM7_LUMO_Energy_ev	-7.23
PM7_COSMO_Area_square_ang	355.9
PM7_COSMO_Volue_cubic_ang	418.28
PM7_Electron_Affinity_ev	7.23
PM7_Ionization_Energy_ev	14.661
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-10.9455
PM7_Electronigativity_ev	10.9455
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	16.122186818732338
OPENEYE_Name	3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propylammonium
SMILES	C1CC(CCC12CC[NH+](C2)CCC[NH3+])(CCC)CCC
Canonical_SMILES	[NH3+]CCC[N@H+]1CCC2(C1)CCC(CC2)(CCC)CCC
InChI	1/C18H36N2/c1-3-6-17(7-4-2)8-10-18(11-9-17)12-15-20(16-18)14-5-13-19/h3-16,19H2,1-2H3/p+2/fC18H38N2/h19-20H/q+2
InChI_3D	1S/C18H36N2/c1-3-6-17(7-4-2)8-10-18(11-9-17)12-15-20(16-18)14-5-13-19/h3-16,19H2,1-2H3/p+2
AuxInfo	1/1/N:10,11,14,15,16,12,13,3,4,1,2,5,18,17,6,7,9,8,20,19/E:(1,2)(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;s9;s9;s10s12;s11s13;;s16;s16;s6s7s17;s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s19;s20;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;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;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;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;4.0448,5.26,0;5.024,5.057,0;4.0675,.4576,0;4.6359,5.6481,0;
Duplicates	CHEMBL101943_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p7.sdf