CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101607_s0_p0 (1711)

Formula C₂₁H₂₅N

MW 291.44

InChIKey QAAXWTHVNTVMCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

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 4.92

logP 4.3489

PSA 3.24

MR 96.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.92983

PM7_Total_Energy_ev -3099.72225

PM7_Electronic_Energy_ev -26218.53711

PM7_Dipole_Debye 1.62445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 323.82

PM7_COSMO_Volue_cubic_ang 387.17

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.043

PM7_Electronigativity_ev 4.043

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 1.9243994584412527

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

SMILES c1ccc(cc1)CN2CCC3(c4ccccc4CC2C3C)C

Canonical_SMILES C[C@@H]1[C@@H]2Cc3c([C@]1(C)CCN2Cc1ccccc1)cccc3

InChI 1/C21H25N/c1-16-20-14-18-10-6-7-11-19(18)21(16,2)12-13-22(20)15-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3

InChI_3D 1S/C21H25N/c1-16-20-14-18-10-6-7-11-19(18)21(16,2)12-13-22(20)15-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3/t16-,20+,21-/m1/s1

AuxInfo 1/0/N:19,20,1,4,5,2,3,8,9,6,7,14,15,13,21,16,12,10,11,17,18,22/E:(4,5)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;s14;;s13s16;s11s14s16;s16;s18;s12;s15s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:6.4676,5.877,0;;.5157,-.889,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;1.5455,-.8888,0;6.4612,4.1419,0;4.9618,5.015,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;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;6.7192,6.3091,0;-.5,-.0004,0;.2662,-1.3223,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;1.797,-1.3209,0;6.7109,3.7087,0;4.4618,5.0183,0;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;5.385,3.0239,0;4.5208,3.5271,0;

Duplicates CHEMBL101607_s0_p0;CHEMBL141070_p0;CHEMBL143050_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p0.sdf

Formula	C₂₁H₂₅N
MW	291.44
InChIKey	QAAXWTHVNTVMCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
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	4.92
logP	4.3489
PSA	3.24
MR	96.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.92983
PM7_Total_Energy_ev	-3099.72225
PM7_Electronic_Energy_ev	-26218.53711
PM7_Dipole_Debye	1.62445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	323.82
PM7_COSMO_Volue_cubic_ang	387.17
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.043
PM7_Electronigativity_ev	4.043
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	1.9243994584412527
OPENEYE_Name	(1~{R},10~{R},13~{S})-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene
SMILES	c1ccc(cc1)CN2CCC3(c4ccccc4CC2C3C)C
Canonical_SMILES	C[C@@H]1[C@@H]2Cc3c([C@]1(C)CCN2Cc1ccccc1)cccc3
InChI	1/C21H25N/c1-16-20-14-18-10-6-7-11-19(18)21(16,2)12-13-22(20)15-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3
InChI_3D	1S/C21H25N/c1-16-20-14-18-10-6-7-11-19(18)21(16,2)12-13-22(20)15-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3/t16-,20+,21-/m1/s1
AuxInfo	1/0/N:19,20,1,4,5,2,3,8,9,6,7,14,15,13,21,16,12,10,11,17,18,22/E:(4,5)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;s14;;s13s16;s11s14s16;s16;s18;s12;s15s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:6.4676,5.877,0;;.5157,-.889,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;1.5455,-.8888,0;6.4612,4.1419,0;4.9618,5.015,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;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;6.7192,6.3091,0;-.5,-.0004,0;.2662,-1.3223,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;1.797,-1.3209,0;6.7109,3.7087,0;4.4618,5.0183,0;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;5.385,3.0239,0;4.5208,3.5271,0;
Duplicates	CHEMBL101607_s0_p0;CHEMBL141070_p0;CHEMBL143050_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p0.sdf