CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101732_s0_p0 (1865)

Formula C₁₅H₂₁N

MW 215.34

InChIKey UPIJLTVYDZRYJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 3.23

logP 2.7785

PSA 3.24

MR 72.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.39316

PM7_Total_Energy_ev -2309.09785

PM7_Electronic_Energy_ev -17565.06332

PM7_Dipole_Debye 1.77304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev 0.243

PM7_COSMO_Area_square_ang 248.93

PM7_COSMO_Volue_cubic_ang 289.58

PM7_Electron_Affinity_ev -0.243

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -3.9735

PM7_Electronigativity_ev 3.9735

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 1.8722521344717182

OPENEYE_Name (1~{R},10~{S},13~{S})-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene

SMILES c1ccc2c(c1)CC3C(C2(CCN3C)C)C

Canonical_SMILES CN1CC[C@@]2([C@@H]([C@@H]1Cc1c2cccc1)C)C

InChI 1/C15H21N/c1-11-14-10-12-6-4-5-7-13(12)15(11,2)8-9-16(14)3/h4-7,11,14H,8-10H2,1-3H3

InChI_3D 1S/C15H21N/c1-11-14-10-12-6-4-5-7-13(12)15(11,2)8-9-16(14)3/h4-7,11,14H,8-10H2,1-3H3/t11-,14+,15-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,8,9,7,10,5,6,11,12,16/rA:37cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s7s10;s6s8s10;s10;s12;;s9s11s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.5157,-.889,0;.514,.889,0;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;-.5,-.0004,0;.2662,-1.3223,0;.2637,1.3218,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6272,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.5208,3.5271,0;5.2045,3.7076,0;5.385,3.0239,0;

Duplicates CHEMBL101732_s0_p0;CHEMBL3275531_p0;CHEMBL3275898_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p0.sdf

Formula	C₁₅H₂₁N
MW	215.34
InChIKey	UPIJLTVYDZRYJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	3.23
logP	2.7785
PSA	3.24
MR	72.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.39316
PM7_Total_Energy_ev	-2309.09785
PM7_Electronic_Energy_ev	-17565.06332
PM7_Dipole_Debye	1.77304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	0.243
PM7_COSMO_Area_square_ang	248.93
PM7_COSMO_Volue_cubic_ang	289.58
PM7_Electron_Affinity_ev	-0.243
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-3.9735
PM7_Electronigativity_ev	3.9735
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	1.8722521344717182
OPENEYE_Name	(1~{R},10~{S},13~{S})-1,10,13-trimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene
SMILES	c1ccc2c(c1)CC3C(C2(CCN3C)C)C
Canonical_SMILES	CN1CC[C@@]2([C@@H]([C@@H]1Cc1c2cccc1)C)C
InChI	1/C15H21N/c1-11-14-10-12-6-4-5-7-13(12)15(11,2)8-9-16(14)3/h4-7,11,14H,8-10H2,1-3H3
InChI_3D	1S/C15H21N/c1-11-14-10-12-6-4-5-7-13(12)15(11,2)8-9-16(14)3/h4-7,11,14H,8-10H2,1-3H3/t11-,14+,15-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,8,9,7,10,5,6,11,12,16/rA:37cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s7s10;s6s8s10;s10;s12;;s9s11s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.5157,-.889,0;.514,.889,0;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;-.5,-.0004,0;.2662,-1.3223,0;.2637,1.3218,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6272,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.5208,3.5271,0;5.2045,3.7076,0;5.385,3.0239,0;
Duplicates	CHEMBL101732_s0_p0;CHEMBL3275531_p0;CHEMBL3275898_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p0.sdf