CompChem-Database: details for selected entry

ChEBI2519_p0 (636)

FormulaC16H18N2
MW238.33
InChIKeyXJOOMMHNYOJWCZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms36
Number_Heavy_Atoms18
Number_Rings4
Number_Bonds39
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers2
ONatoms2
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.36
logP3.0058
PSA19.03
MR79.1817
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol62.42213
PM7_Total_Energy_ev-2579.65776
PM7_Electronic_Energy_ev-19036.3337
PM7_Dipole_Debye2.37951
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.162
PM7_LUMO_Energy_ev0.069
PM7_COSMO_Area_square_ang266.35
PM7_COSMO_Volue_cubic_ang298.48
PM7_Electron_Affinity_ev-0.069
PM7_Ionization_Energy_ev8.162
PM7_Energy_Gap_ev8.231
PM7_Global_Hardness_ev4.1155
PM7_Global_Softness_ev0.2429838415745353
PM7_Chemical_Potential_ev-4.0465
PM7_Electronigativity_ev4.0465
PM7_Back_Donation_Energy_ev-1.028875
PM7_Electrophilicity_ev1.9893284230348682
OPENEYE_Name(6~{a}~{R},7~{R},10~{a}~{R})-7,9-dimethyl-6,6~{a},8,10~{a}-tetrahydro-4~{H}-indolo[4,3-fg]quinoline
SMILESc1cc2c3c(c[nH]c3c1)CC4C2C=C(CN4C)C
Canonical_SMILESCC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
InChI1/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3
InChI_3D1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
AuxInfo1/0/N:15,16,1,2,3,9,11,4,12,10,7,6,13,8,14,5,17,18/rA:36cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;s7;s10;s6s9;s11s13;s10;;s4s8;s12s14s16;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;0,1.0273,0;2.66,-.5097,0;;1.7733,1.0273,0;1.7746,0,0;-.8675,1.5247,0;.8863,-1.5084,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;1.7736,1.5273,0;1.3419,.2505,0;-.6188,1.9585,0;-1.1162,1.091,0;-1.3013,1.7735,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;5.7419,1.2903,0;
DuplicatesChEBI2519_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p0.sdf