CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101943_p0 (2092)

Formula C₁₈H₃₆N₂

MW 280.5

InChIKey QBGWVNFVXGAMCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 4.8261

PSA 29.26

MR 93.4104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.5528

PM7_Total_Energy_ev -3070.44489

PM7_Electronic_Energy_ev -26742.58625

PM7_Dipole_Debye 2.4742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev 2.948

PM7_COSMO_Area_square_ang 349.71

PM7_COSMO_Volue_cubic_ang 411.89

PM7_Electron_Affinity_ev -2.948

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 11.59

PM7_Global_Hardness_ev 5.795

PM7_Global_Softness_ev 0.1725625539257981

PM7_Chemical_Potential_ev -2.847

PM7_Electronigativity_ev 2.847

PM7_Back_Donation_Energy_ev -1.44875

PM7_Electrophilicity_ev 0.6993450388265746

OPENEYE_Name 3-[(2~{R})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]propan-1-amine

SMILES C1CC(CCC12CCN(C2)CCCN)(CCC)CCC

Canonical_SMILES NCCCN1CCC2(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

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

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-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;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;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;-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;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.3027,-1.8469,0;5.7189,-2.6588,0;7.2785,-2.6309,0;6.773,-3.3341,0;

Duplicates CHEMBL101943_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p0.sdf

Formula	C₁₈H₃₆N₂
MW	280.5
InChIKey	QBGWVNFVXGAMCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	4.8261
PSA	29.26
MR	93.4104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.5528
PM7_Total_Energy_ev	-3070.44489
PM7_Electronic_Energy_ev	-26742.58625
PM7_Dipole_Debye	2.4742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	2.948
PM7_COSMO_Area_square_ang	349.71
PM7_COSMO_Volue_cubic_ang	411.89
PM7_Electron_Affinity_ev	-2.948
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	11.59
PM7_Global_Hardness_ev	5.795
PM7_Global_Softness_ev	0.1725625539257981
PM7_Chemical_Potential_ev	-2.847
PM7_Electronigativity_ev	2.847
PM7_Back_Donation_Energy_ev	-1.44875
PM7_Electrophilicity_ev	0.6993450388265746
OPENEYE_Name	3-[(2~{R})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]propan-1-amine
SMILES	C1CC(CCC12CCN(C2)CCCN)(CCC)CCC
Canonical_SMILES	NCCCN1CCC2(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
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
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-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;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;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;-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;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.3027,-1.8469,0;5.7189,-2.6588,0;7.2785,-2.6309,0;6.773,-3.3341,0;
Duplicates	CHEMBL101943_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101943_p0.sdf