CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103845_p0 (3958)

Formula C₂₃H₄₄N₂

MW 348.61

InChIKey FPYDSYNEQOHKET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.98

logP 5.5909

PSA 6.48

MR 119.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.7991

PM7_Total_Energy_ev -3792.68322

PM7_Electronic_Energy_ev -36654.2185

PM7_Dipole_Debye 1.33798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev 3.162

PM7_COSMO_Area_square_ang 416.5

PM7_COSMO_Volue_cubic_ang 503.94

PM7_Electron_Affinity_ev -3.162

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 11.457

PM7_Global_Hardness_ev 5.7285

PM7_Global_Softness_ev 0.17456576765296325

PM7_Chemical_Potential_ev -2.5665

PM7_Electronigativity_ev 2.5665

PM7_Back_Donation_Energy_ev -1.432125

PM7_Electrophilicity_ev 0.574925569520817

OPENEYE_Name (2~{R})-2-[3-(1-piperidyl)propyl]-8,8-dipropyl-2-azaspiro[4.5]decane

SMILES C1CCN(CC1)CCCN2CCC3(C2)CCC(CC3)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN1CCCCC1

InChI 1/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3

InChI_3D 1S/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3

AuxInfo 1/0/N:15,16,19,20,1,2,3,21,17,18,6,7,4,5,8,9,10,22,23,11,12,14,13,24,25/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;;s2;s3;s8;;s4s5s8s12;s6s7;;;s14;s14;s15s17;s16s18;;s21;s21;s9s10s22;s11s12s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:8.4551,-4.0101,0;7.5447,-4.4241,0;8.5575,-3.0154,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;6.7286,-3.8373,0;7.7414,-2.4286,0;3.57,.5074,0;2.617,-.8182,0;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;5.1989,-1.6691,0;6.0108,-2.2528,0;4.3869,-1.0853,0;6.8228,-2.8366,0;3.575,-.5016,0;8.9537,-3.9732,0;8.5789,-4.4945,0;7.8272,-4.8366,0;7.1871,-4.7735,0;8.7749,-2.5651,0;9.0386,-3.1517,0;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;6.5125,-4.2882,0;6.2467,-3.7038,0;7.4613,-2.0144,0;8.1,-2.0802,0;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;-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;4.907,-2.0751,0;5.4907,-1.2631,0;6.3027,-1.8469,0;5.7189,-2.6588,0;4.0951,-1.4913,0;4.6788,-.6794,0;

Duplicates CHEMBL103845_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p0.sdf

Formula	C₂₃H₄₄N₂
MW	348.61
InChIKey	FPYDSYNEQOHKET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.98
logP	5.5909
PSA	6.48
MR	119.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.7991
PM7_Total_Energy_ev	-3792.68322
PM7_Electronic_Energy_ev	-36654.2185
PM7_Dipole_Debye	1.33798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	3.162
PM7_COSMO_Area_square_ang	416.5
PM7_COSMO_Volue_cubic_ang	503.94
PM7_Electron_Affinity_ev	-3.162
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	11.457
PM7_Global_Hardness_ev	5.7285
PM7_Global_Softness_ev	0.17456576765296325
PM7_Chemical_Potential_ev	-2.5665
PM7_Electronigativity_ev	2.5665
PM7_Back_Donation_Energy_ev	-1.432125
PM7_Electrophilicity_ev	0.574925569520817
OPENEYE_Name	(2~{R})-2-[3-(1-piperidyl)propyl]-8,8-dipropyl-2-azaspiro[4.5]decane
SMILES	C1CCN(CC1)CCCN2CCC3(C2)CCC(CC3)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN1CCCCC1
InChI	1/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3
InChI_3D	1S/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3
AuxInfo	1/0/N:15,16,19,20,1,2,3,21,17,18,6,7,4,5,8,9,10,22,23,11,12,14,13,24,25/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;;s2;s3;s8;;s4s5s8s12;s6s7;;;s14;s14;s15s17;s16s18;;s21;s21;s9s10s22;s11s12s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:8.4551,-4.0101,0;7.5447,-4.4241,0;8.5575,-3.0154,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;6.7286,-3.8373,0;7.7414,-2.4286,0;3.57,.5074,0;2.617,-.8182,0;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;5.1989,-1.6691,0;6.0108,-2.2528,0;4.3869,-1.0853,0;6.8228,-2.8366,0;3.575,-.5016,0;8.9537,-3.9732,0;8.5789,-4.4945,0;7.8272,-4.8366,0;7.1871,-4.7735,0;8.7749,-2.5651,0;9.0386,-3.1517,0;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;6.5125,-4.2882,0;6.2467,-3.7038,0;7.4613,-2.0144,0;8.1,-2.0802,0;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;-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;4.907,-2.0751,0;5.4907,-1.2631,0;6.3027,-1.8469,0;5.7189,-2.6588,0;4.0951,-1.4913,0;4.6788,-.6794,0;
Duplicates	CHEMBL103845_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p0.sdf