CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101675_p0 (1794)

Formula C₁₄H₂₈N₂

MW 224.39

InChIKey BTBYSNYASSGQJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 3.27

logP 2.5322

PSA 6.48

MR 74.631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.24999

PM7_Total_Energy_ev -2470.37918

PM7_Electronic_Energy_ev -18912.72924

PM7_Dipole_Debye 1.899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev 2.998

PM7_COSMO_Area_square_ang 286.93

PM7_COSMO_Volue_cubic_ang 325.55

PM7_Electron_Affinity_ev -2.998

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 11.496

PM7_Global_Hardness_ev 5.748

PM7_Global_Softness_ev 0.17397355601948503

PM7_Chemical_Potential_ev -2.75

PM7_Electronigativity_ev 2.75

PM7_Back_Donation_Energy_ev -1.437

PM7_Electrophilicity_ev 0.6578375086986779

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

SMILES C1CCC2(CC1)CCN(C2)CCCN(C)C

Canonical_SMILES CN(CCCN1CCC2(C1)CCCCC2)C

InChI 1/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3

InChI_3D 1S/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,12,4,5,6,14,13,7,8,9,16,15/E:(1,2)(4,5)(7,8)/rA:44cCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;;s4s5s6s8;;;;s12;s12;s7s8s13;s10s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;7.7343,-2.4253,0;6.7232,-3.8316,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;-.3822,-.3224,0;-.3831,.3213,0;.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;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;7.5286,-1.9695,0;7.9399,-2.881,0;8.19,-2.2196,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;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;

Duplicates CHEMBL101675_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p0.sdf

Formula	C₁₄H₂₈N₂
MW	224.39
InChIKey	BTBYSNYASSGQJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	3.27
logP	2.5322
PSA	6.48
MR	74.631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.24999
PM7_Total_Energy_ev	-2470.37918
PM7_Electronic_Energy_ev	-18912.72924
PM7_Dipole_Debye	1.899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	2.998
PM7_COSMO_Area_square_ang	286.93
PM7_COSMO_Volue_cubic_ang	325.55
PM7_Electron_Affinity_ev	-2.998
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	11.496
PM7_Global_Hardness_ev	5.748
PM7_Global_Softness_ev	0.17397355601948503
PM7_Chemical_Potential_ev	-2.75
PM7_Electronigativity_ev	2.75
PM7_Back_Donation_Energy_ev	-1.437
PM7_Electrophilicity_ev	0.6578375086986779
OPENEYE_Name	3-[(2~{R})-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CCC2(CC1)CCN(C2)CCCN(C)C
Canonical_SMILES	CN(CCCN1CCC2(C1)CCCCC2)C
InChI	1/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3
InChI_3D	1S/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,12,4,5,6,14,13,7,8,9,16,15/E:(1,2)(4,5)(7,8)/rA:44cCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;;s4s5s6s8;;;;s12;s12;s7s8s13;s10s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;7.7343,-2.4253,0;6.7232,-3.8316,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;-.3822,-.3224,0;-.3831,.3213,0;.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;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;7.5286,-1.9695,0;7.9399,-2.881,0;8.19,-2.2196,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;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;
Duplicates	CHEMBL101675_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p0.sdf