CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100638_p7 (681)

Formula C₁₉H₃₉N₂

MW 295.53

InChIKey DMKGSZCPXQLVOU-CMBZMHRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.57

logP 2.9215

PSA 7.68

MR 99.6637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.76622

PM7_Total_Energy_ev -3227.21255

PM7_Electronic_Energy_ev -28929.02136

PM7_Dipole_Debye 25.6872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.953

PM7_LUMO_Energy_ev -4.052

PM7_COSMO_Area_square_ang 372.01

PM7_COSMO_Volue_cubic_ang 436.81

PM7_Electron_Affinity_ev 4.052

PM7_Ionization_Energy_ev 11.953

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -8.0025

PM7_Electronigativity_ev 8.0025

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 8.105303917225667

OPENEYE_Name 2-[(2~{S})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]ethyl-dimethyl-ammonium

SMILES C1CC(CCC12CCN(C2)CC[NH+](C)C)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CCN(C2)CC[NH+](C)C

InChI 1/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3/p+1/fC19H39N2/h20H/q+1

InChI_3D 1S/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3/p+1

AuxInfo 1/1/N:10,11,12,13,16,17,14,15,3,4,1,2,5,6,19,18,7,9,8,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s6s7s18;s12s13s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;5.4271,-3.0648,0;6.8228,-2.8366,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.3869,-1.0853,0;5.1989,-1.6691,0;3.575,-.5016,0;6.0108,-2.2528,0;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;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-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;5.0211,-2.7729,0;5.833,-3.3566,0;5.1352,-3.4707,0;6.5309,-3.2425,0;7.1146,-2.4306,0;7.2287,-3.1284,0;-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;4.0951,-1.4913,0;4.6788,-.6794,0;4.907,-2.0751,0;5.4907,-1.2631,0;6.3027,-1.8469,0;

Duplicates CHEMBL100638_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p7.sdf

Formula	C₁₉H₃₉N₂
MW	295.53
InChIKey	DMKGSZCPXQLVOU-CMBZMHRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.57
logP	2.9215
PSA	7.68
MR	99.6637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.76622
PM7_Total_Energy_ev	-3227.21255
PM7_Electronic_Energy_ev	-28929.02136
PM7_Dipole_Debye	25.6872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.953
PM7_LUMO_Energy_ev	-4.052
PM7_COSMO_Area_square_ang	372.01
PM7_COSMO_Volue_cubic_ang	436.81
PM7_Electron_Affinity_ev	4.052
PM7_Ionization_Energy_ev	11.953
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-8.0025
PM7_Electronigativity_ev	8.0025
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	8.105303917225667
OPENEYE_Name	2-[(2~{S})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]ethyl-dimethyl-ammonium
SMILES	C1CC(CCC12CCN(C2)CC[NH+](C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(C2)CC[NH+](C)C
InChI	1/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3/p+1/fC19H39N2/h20H/q+1
InChI_3D	1S/C19H38N2/c1-5-7-18(8-6-2)9-11-19(12-10-18)13-14-21(17-19)16-15-20(3)4/h5-17H2,1-4H3/p+1
AuxInfo	1/1/N:10,11,12,13,16,17,14,15,3,4,1,2,5,6,19,18,7,9,8,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s6s7s18;s12s13s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;5.4271,-3.0648,0;6.8228,-2.8366,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.3869,-1.0853,0;5.1989,-1.6691,0;3.575,-.5016,0;6.0108,-2.2528,0;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;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-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;5.0211,-2.7729,0;5.833,-3.3566,0;5.1352,-3.4707,0;6.5309,-3.2425,0;7.1146,-2.4306,0;7.2287,-3.1284,0;-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;4.0951,-1.4913,0;4.6788,-.6794,0;4.907,-2.0751,0;5.4907,-1.2631,0;6.3027,-1.8469,0;
Duplicates	CHEMBL100638_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100638_p7.sdf