CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112436_s0_p0 (13636)

Formula C₁₉H₃₃N

MW 275.48

InChIKey JHTXNHWUEBPBJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.53

logP 4.6512

PSA 3.24

MR 91.282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.75108

PM7_Total_Energy_ev -2966.7865

PM7_Electronic_Energy_ev -27103.94562

PM7_Dipole_Debye 1.49977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev 2.889

PM7_COSMO_Area_square_ang 305.34

PM7_COSMO_Volue_cubic_ang 384.59

PM7_Electron_Affinity_ev -2.889

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 11.308

PM7_Global_Hardness_ev 5.654

PM7_Global_Softness_ev 0.17686593562079944

PM7_Chemical_Potential_ev -2.765

PM7_Electronigativity_ev 2.765

PM7_Back_Donation_Energy_ev -1.4135

PM7_Electrophilicity_ev 0.6760899363282632

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

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

Canonical_SMILES CC([C@@H]1CCCN1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(C)C

InChI 1/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3

InChI_3D 1S/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3/t14-,15+,16-,17-,19-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,9,3,4,5,6,7,8,18,10,11,12,13,19,14,20/E:(1,2,3)(7,8,9)(10,11,12)(14,15,16)/rA:53cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s2;s6s7s8;;;;s14;s13s15s16s17;s9s13s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;1.0015,0,0;2.2285,5.8839,0;.1694,5.9245,0;.4577,5.2733,0;1.2088,4.4317,0;1.4415,3.9019,0;-.5012,3.9194,0;-.3065,.9518,0;1.1743,5.5575,0;1.4066,4.9578,0;-.5232,5.0011,0;1.3133,.9518,0;.4977,3.5426,0;2.5024,-.6756,0;3.3191,1.1501,0;3.8236,-.1711,0;.4993,2.5426,0;2.9108,.2372,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.2494,6.3835,0;2.6922,5.6967,0;-.2579,6.184,0;.386,6.3751,0;.1766,5.6868,0;.7592,5.6721,0;1.6836,4.5886,0;1.4943,4.0212,0;1.9364,3.9733,0;1.5669,3.4179,0;-.617,3.433,0;-.9984,3.9727,0;-.7634,.7487,0;-.5571,1.3845,0;1.1868,6.0573,0;1.8769,4.788,0;-.9991,5.1545,0;1.5638,1.3845,0;2.046,-.4714,0;2.9589,-.8798,0;2.2983,-1.132,0;3.7755,.9459,0;2.8627,1.3542,0;3.5233,1.6065,0;3.6194,-.6275,0;4.0278,.2853,0;4.28,-.3753,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL112436_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p0.sdf

Formula	C₁₉H₃₃N
MW	275.48
InChIKey	JHTXNHWUEBPBJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.53
logP	4.6512
PSA	3.24
MR	91.282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.75108
PM7_Total_Energy_ev	-2966.7865
PM7_Electronic_Energy_ev	-27103.94562
PM7_Dipole_Debye	1.49977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	2.889
PM7_COSMO_Area_square_ang	305.34
PM7_COSMO_Volue_cubic_ang	384.59
PM7_Electron_Affinity_ev	-2.889
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	11.308
PM7_Global_Hardness_ev	5.654
PM7_Global_Softness_ev	0.17686593562079944
PM7_Chemical_Potential_ev	-2.765
PM7_Electronigativity_ev	2.765
PM7_Back_Donation_Energy_ev	-1.4135
PM7_Electrophilicity_ev	0.6760899363282632
OPENEYE_Name	(1~{S},2~{S})-1-(1-adamantylmethyl)-2-~{tert}-butyl-pyrrolidine
SMILES	C1CC(N(C1)CC23CC4CC(C2)CC(C4)C3)C(C)(C)C
Canonical_SMILES	CC([C@@H]1CCCN1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(C)C
InChI	1/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3
InChI_3D	1S/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3/t14-,15+,16-,17-,19-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,9,3,4,5,6,7,8,18,10,11,12,13,19,14,20/E:(1,2,3)(7,8,9)(10,11,12)(14,15,16)/rA:53cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s2;s6s7s8;;;;s14;s13s15s16s17;s9s13s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;1.0015,0,0;2.2285,5.8839,0;.1694,5.9245,0;.4577,5.2733,0;1.2088,4.4317,0;1.4415,3.9019,0;-.5012,3.9194,0;-.3065,.9518,0;1.1743,5.5575,0;1.4066,4.9578,0;-.5232,5.0011,0;1.3133,.9518,0;.4977,3.5426,0;2.5024,-.6756,0;3.3191,1.1501,0;3.8236,-.1711,0;.4993,2.5426,0;2.9108,.2372,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.2494,6.3835,0;2.6922,5.6967,0;-.2579,6.184,0;.386,6.3751,0;.1766,5.6868,0;.7592,5.6721,0;1.6836,4.5886,0;1.4943,4.0212,0;1.9364,3.9733,0;1.5669,3.4179,0;-.617,3.433,0;-.9984,3.9727,0;-.7634,.7487,0;-.5571,1.3845,0;1.1868,6.0573,0;1.8769,4.788,0;-.9991,5.1545,0;1.5638,1.3845,0;2.046,-.4714,0;2.9589,-.8798,0;2.2983,-1.132,0;3.7755,.9459,0;2.8627,1.3542,0;3.5233,1.6065,0;3.6194,-.6275,0;4.0278,.2853,0;4.28,-.3753,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL112436_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p0.sdf