CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101732_s0_p7 (1866)

Formula C₁₅H₂₂N

MW 216.35

InChIKey UPIJLTVYDZRYJT-LPWJUDNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.9927

PSA 4.44

MR 73.4517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.33076

PM7_Total_Energy_ev -2316.56439

PM7_Electronic_Energy_ev -17928.03098

PM7_Dipole_Debye 8.81896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.373

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 250.93

PM7_COSMO_Volue_cubic_ang 293.68

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 12.373

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -8.0495

PM7_Electronigativity_ev 8.0495

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 7.493286717936857

OPENEYE_Name (1~{R},9~{S},10~{S},13~{S})-1,10,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene

SMILES c1ccc2c(c1)CC3C(C2(CC[NH+]3C)C)C

Canonical_SMILES C[N@H+]1CC[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/p+1/fC15H22N/h16H/q+1

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/p+1/t11-,14+,15-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,8,9,7,10,5,6,11,12,16/F:m/rA:38cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;3.7781,3.4883,0;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;3.2852,3.4042,0;3.694,3.9812,0;4.271,3.5724,0;4.5424,1.9334,0;

Duplicates CHEMBL101732_s0_p7;CHEMBL3275531_p7;CHEMBL3275898_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p7.sdf

Formula	C₁₅H₂₂N
MW	216.35
InChIKey	UPIJLTVYDZRYJT-LPWJUDNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.9927
PSA	4.44
MR	73.4517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.33076
PM7_Total_Energy_ev	-2316.56439
PM7_Electronic_Energy_ev	-17928.03098
PM7_Dipole_Debye	8.81896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.373
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	250.93
PM7_COSMO_Volue_cubic_ang	293.68
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	12.373
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-8.0495
PM7_Electronigativity_ev	8.0495
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	7.493286717936857
OPENEYE_Name	(1~{R},9~{S},10~{S},13~{S})-1,10,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene
SMILES	c1ccc2c(c1)CC3C(C2(CC[NH+]3C)C)C
Canonical_SMILES	C[N@H+]1CC[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/p+1/fC15H22N/h16H/q+1
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/p+1/t11-,14+,15-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,8,9,7,10,5,6,11,12,16/F:m/rA:38cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;3.7781,3.4883,0;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;3.2852,3.4042,0;3.694,3.9812,0;4.271,3.5724,0;4.5424,1.9334,0;
Duplicates	CHEMBL101732_s0_p7;CHEMBL3275531_p7;CHEMBL3275898_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101732_s0_p7.sdf