CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112220_p0 (13379)

Formula C₁₇H₂₉N

MW 247.42

InChIKey ARJSFIZQOAKTIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.0151

PSA 3.24

MR 81.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.47094

PM7_Total_Energy_ev -2667.04766

PM7_Electronic_Energy_ev -22867.56312

PM7_Dipole_Debye 1.45842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev 2.966

PM7_COSMO_Area_square_ang 277.74

PM7_COSMO_Volue_cubic_ang 340.35

PM7_Electron_Affinity_ev -2.966

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 11.316

PM7_Global_Hardness_ev 5.658

PM7_Global_Softness_ev 0.17674089784376104

PM7_Chemical_Potential_ev -2.692

PM7_Electronigativity_ev 2.692

PM7_Back_Donation_Energy_ev -1.4145

PM7_Electrophilicity_ev 0.6404086249558147

OPENEYE_Name (1~{S})-1-(1-adamantylmethyl)-2,2-dimethyl-pyrrolidine

SMILES C1CC(N(C1)CC23CC4CC(C2)CC(C4)C3)(C)C

Canonical_SMILES CC1(C)CCCN1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3

InChI_3D 1S/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3/t13-,14+,15-,17-

AuxInfo 1/0/N:15,16,1,2,9,3,4,5,6,7,8,17,10,11,12,14,13,18/E:(1,2)(6,7,8)(9,10,11)(13,14,15)/rA:47cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s6s7s8;s2;s14;s14;s13;s9s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;1.0015,0,0;2.2274,6.6339,0;.1683,6.6745,0;.4565,6.0233,0;1.2077,5.1817,0;1.4404,4.6519,0;-.5024,4.6694,0;-.3065,.9518,0;1.1732,6.3075,0;1.4055,5.7078,0;-.5243,5.7511,0;.4966,4.2926,0;1.3133,.9518,0;1.8142,1.8173,0;2.9108,.2372,0;.4981,3.2926,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.2483,7.1335,0;2.691,6.4467,0;-.2591,6.934,0;.3849,7.1251,0;.1754,6.4368,0;.7581,6.4221,0;1.6824,5.3386,0;1.4932,4.7712,0;1.9352,4.7233,0;1.5658,4.1679,0;-.6182,4.183,0;-.9995,4.7227,0;-.7634,.7487,0;-.5571,1.3845,0;1.1856,6.8073,0;1.8758,5.538,0;-1.0003,5.9045,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;.9981,3.2934,0;-.0019,3.2918,0;

Duplicates CHEMBL112220_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p0.sdf

Formula	C₁₇H₂₉N
MW	247.42
InChIKey	ARJSFIZQOAKTIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.0151
PSA	3.24
MR	81.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.47094
PM7_Total_Energy_ev	-2667.04766
PM7_Electronic_Energy_ev	-22867.56312
PM7_Dipole_Debye	1.45842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	2.966
PM7_COSMO_Area_square_ang	277.74
PM7_COSMO_Volue_cubic_ang	340.35
PM7_Electron_Affinity_ev	-2.966
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	11.316
PM7_Global_Hardness_ev	5.658
PM7_Global_Softness_ev	0.17674089784376104
PM7_Chemical_Potential_ev	-2.692
PM7_Electronigativity_ev	2.692
PM7_Back_Donation_Energy_ev	-1.4145
PM7_Electrophilicity_ev	0.6404086249558147
OPENEYE_Name	(1~{S})-1-(1-adamantylmethyl)-2,2-dimethyl-pyrrolidine
SMILES	C1CC(N(C1)CC23CC4CC(C2)CC(C4)C3)(C)C
Canonical_SMILES	CC1(C)CCCN1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3
InChI_3D	1S/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3/t13-,14+,15-,17-
AuxInfo	1/0/N:15,16,1,2,9,3,4,5,6,7,8,17,10,11,12,14,13,18/E:(1,2)(6,7,8)(9,10,11)(13,14,15)/rA:47cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s6s7s8;s2;s14;s14;s13;s9s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;1.0015,0,0;2.2274,6.6339,0;.1683,6.6745,0;.4565,6.0233,0;1.2077,5.1817,0;1.4404,4.6519,0;-.5024,4.6694,0;-.3065,.9518,0;1.1732,6.3075,0;1.4055,5.7078,0;-.5243,5.7511,0;.4966,4.2926,0;1.3133,.9518,0;1.8142,1.8173,0;2.9108,.2372,0;.4981,3.2926,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.2483,7.1335,0;2.691,6.4467,0;-.2591,6.934,0;.3849,7.1251,0;.1754,6.4368,0;.7581,6.4221,0;1.6824,5.3386,0;1.4932,4.7712,0;1.9352,4.7233,0;1.5658,4.1679,0;-.6182,4.183,0;-.9995,4.7227,0;-.7634,.7487,0;-.5571,1.3845,0;1.1856,6.8073,0;1.8758,5.538,0;-1.0003,5.9045,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;.9981,3.2934,0;-.0019,3.2918,0;
Duplicates	CHEMBL112220_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p0.sdf