CompChem-Database: details for selected entry

DB15785_p7 (12614)

FormulaC17H32NO
MW266.45
InChIKeyBZRYYBWNOUALTQ-IXRURMIWNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms51
Number_Heavy_Atoms19
Number_Rings2
Number_Bonds52
Rotat_Bonds8
Unbranched_Chain5
Chiral_Centers2
ONatoms2
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.95
logP2.3102
PSA13.67
MR84.1097
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol105.46622
PM7_Total_Energy_ev-2994.39181
PM7_Electronic_Energy_ev-24343.56555
PM7_Dipole_Debye17.13377
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.2
PM7_LUMO_Energy_ev-3.895
PM7_COSMO_Area_square_ang328.04
PM7_COSMO_Volue_cubic_ang386.76
PM7_Electron_Affinity_ev3.895
PM7_Ionization_Energy_ev11.2
PM7_Energy_Gap_ev7.305
PM7_Global_Hardness_ev3.6525
PM7_Global_Softness_ev0.2737850787132101
PM7_Chemical_Potential_ev-7.5475
PM7_Electronigativity_ev7.5475
PM7_Back_Donation_Energy_ev-0.913125
PM7_Electrophilicity_ev7.798050136892539
OPENEYE_Name2-[2-[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]ethyl-diethyl-ammonium
SMILESC1=C(C2CC(C1)C2(C)C)CCOCC[NH+](CC)CC
Canonical_SMILESCC[NH+](CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C)CC
InChI1/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/p+1/fC17H32NO/h18H/q+1
InChI_3D1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/p+1/t15-,16-/m0/s1
AuxInfo1/1/N:10,11,8,9,13,14,1,3,12,15,16,17,4,2,6,5,7,18,19/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s5s6;s7;s7;;;s2;s10;s11;;s12;s15;s13s14s15;s16s17;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.5015,-.8686,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;4.6055,-5.7143,0;3.8735,-8.4463,0;.3735,-2.3841,0;3.7395,-6.2143,0;3.3735,-7.5803,0;2.3735,-5.8483,0;.8735,-3.2502,0;1.8735,-4.9822,0;2.8735,-6.7143,0;1.3735,-4.1162,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;4.3555,-5.2813,0;4.8555,-6.1473,0;5.0385,-5.4643,0;4.3065,-8.1964,0;3.4404,-8.6963,0;4.1235,-8.8794,0;.8065,-2.1342,0;-.0595,-2.6341,0;3.9895,-6.6473,0;3.4895,-5.7813,0;2.9404,-7.8303,0;3.8065,-7.3303,0;2.8065,-5.5983,0;1.9405,-6.0983,0;1.3065,-3.0002,0;.4405,-3.5002,0;1.4405,-5.2322,0;2.3065,-4.7322,0;2.4405,-6.9643,0;
DuplicatesDB15785_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p7.sdf