CompChem-Database: details for selected entry

DB16302_p7 (12990)

FormulaC23H35N4O2
MW399.56
InChIKeyPLMAPPWZOQMTBI-WLSPSBLONA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms64
Number_Heavy_Atoms29
Number_Rings3
Number_Bonds66
Rotat_Bonds9
Unbranched_Chain4
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.6
logP3.38988
PSA69.8
MR123.229
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol100.36986
PM7_Total_Energy_ev-4626.26708
PM7_Electronic_Energy_ev-39390.90221
PM7_Dipole_Debye8.67061
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.342
PM7_LUMO_Energy_ev-3.932
PM7_COSMO_Area_square_ang459.31
PM7_COSMO_Volue_cubic_ang526.16
PM7_Electron_Affinity_ev3.932
PM7_Ionization_Energy_ev11.342
PM7_Energy_Gap_ev7.41
PM7_Global_Hardness_ev3.705
PM7_Global_Softness_ev0.2699055330634278
PM7_Chemical_Potential_ev-7.637
PM7_Electronigativity_ev7.637
PM7_Back_Donation_Energy_ev-0.92625
PM7_Electrophilicity_ev7.870953981106613
OPENEYE_Name~{N}-[4-[2-[4-(3-cyanophenyl)piperazin-1-ium-1-yl]ethyl]cyclohexyl]-3-methoxy-propanamide
SMILESC(#N)c1cccc(c1)N2CC[NH+](CC2)CCC3CCC(CC3)NC(=O)CCOC
Canonical_SMILESCOCCC(=O)N[C@@H]1CC[C@H](CC1)CC[NH+]1CCN(CC1)c1cccc(c1)C#N
InChI1/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/p+1/fC23H35N4O2/h25-26H/q+1
InChI_3D1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/p+1/t19-,21-
AuxInfo1/1/N:19,2,3,4,9,10,11,12,21,20,22,15,16,13,14,23,5,1,17,6,18,7,8,24,27,26,25,28,29/E:(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;;;;s9;s10;;;s13;s14;s9s10;s11s12;;s8;s17;s21;s20;t1;s7s13s14;s15s16s22;s8s18;d8;s19s23;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s26;/rC:2.6002,-3.5118,0;-.0001,-3.0105,0;.8674,-3.508,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;.8674,-1.4976,0;-5.639,5.8955,0;-2.372,5.8946,0;-2.6716,4.1857,0;-3.3621,6.0682,0;-3.6617,4.3593,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.0318,4.9542,0;-4.012,5.3014,0;-3.9809,8.5882,0;-6.281,6.6622,0;-.9043,3.6158,0;-.2601,2.851,0;-5.5143,7.3042,0;3.4655,-4.013,0;.8674,-.4976,0;.8674,1.5126,0;-4.654,6.0681,0;-5.9819,4.9561,0;-4.7476,7.9462,0;-.4328,-3.2611,0;.8674,-4.008,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.8795,5.9809,0;-2.372,6.3946,0;-2.8417,3.7155,0;-2.2379,3.9369,0;-3.1906,6.5379,0;-3.7943,6.3195,0;-4.1537,4.27,0;-3.6603,3.8593,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.5988,5.2042,0;-4.4443,5.0502,0;-3.6599,8.2049,0;-4.3019,8.9715,0;-3.5976,8.9092,0;-6.602,7.0455,0;-6.6643,6.3411,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-5.1933,6.9208,0;-5.8353,7.6875,0;-4.4825,6.5378,0;1.1895,1.895,0;
DuplicatesDB16302_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p7.sdf