CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00734_p7 (820)

Formula C₂₃H₂₈FN₄O₂

MW 411.5

InChIKey RAPZEAPATHNIPO-UZYQWNQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.7425

PSA 65.36

MR 118.671

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.71586

PM7_Total_Energy_ev -4997.20446

PM7_Electronic_Energy_ev -42998.6762

PM7_Dipole_Debye 9.59502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.912

PM7_LUMO_Energy_ev -3.364

PM7_COSMO_Area_square_ang 414.28

PM7_COSMO_Volue_cubic_ang 485.34

PM7_Electron_Affinity_ev 3.364

PM7_Ionization_Energy_ev 11.912

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -7.638

PM7_Electronigativity_ev 7.638

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 6.824876462330369

OPENEYE_Name 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

SMILES c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCc4c(nc5n(c4=O)CCCC5)C)F

Canonical_SMILES Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](CC1)CCc1c(C)nc2n(c1=O)CCCC2

InChI 1/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3/p+1/fC23H28FN4O2/h27H/q+1

InChI_3D 1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3/p+1

AuxInfo 1/1/N:21,13,14,12,2,1,15,16,22,17,18,19,23,3,9,20,6,8,4,5,11,7,10,30,25,24,27,26,28,29/E:(7,8)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;d8;s8;;s11;s12;s13;;;s14;s15;s16;s7s15s16;s9;s8;s22;d7;s9d11;s10s11s17;s18s19s23;d10;s5s24;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:-4.8968,7.3822,0;-5.2033,8.3348,0;-6.8644,7.8006,0;-5.5631,6.6365,0;-6.5482,6.846,0;-6.1871,8.544,0;-5.4579,5.6349,0;0,1.0057,0;;.8679,1.5135,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-2.9569,4.5899,0;-4.5867,3.995,0;2.6012,1.5124,0;-2.6122,3.6457,0;-4.242,3.0508,0;-3.9424,4.7598,0;-.8653,-.5012,0;-.8675,1.5032,0;-1.7349,2.0007,0;-6.378,5.2253,0;.8679,-.4978,0;1.7358,1.0057,0;-3.253,2.8713,0;.8679,2.5135,0;-7.0516,5.9738,0;-6.4933,9.496,0;-4.4077,7.2785,0;-4.8682,8.7059,0;-7.3535,7.9046,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-2.9583,5.0899,0;-2.4646,4.6777,0;-5.0197,3.745,0;-4.9077,4.3784,0;2.2783,1.8942,0;2.922,1.8959,0;-2.1799,3.8969,0;-2.2889,3.2642,0;-4.2435,2.5508,0;-4.7345,2.9645,0;-3.7722,5.23,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.9837,1.567,0;-1.4862,2.4344,0;-3.4245,2.4016,0;

Duplicates DB00734_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p7.sdf

Formula	C₂₃H₂₈FN₄O₂
MW	411.5
InChIKey	RAPZEAPATHNIPO-UZYQWNQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.7425
PSA	65.36
MR	118.671
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.71586
PM7_Total_Energy_ev	-4997.20446
PM7_Electronic_Energy_ev	-42998.6762
PM7_Dipole_Debye	9.59502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.912
PM7_LUMO_Energy_ev	-3.364
PM7_COSMO_Area_square_ang	414.28
PM7_COSMO_Volue_cubic_ang	485.34
PM7_Electron_Affinity_ev	3.364
PM7_Ionization_Energy_ev	11.912
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-7.638
PM7_Electronigativity_ev	7.638
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	6.824876462330369
OPENEYE_Name	3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILES	c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCc4c(nc5n(c4=O)CCCC5)C)F
Canonical_SMILES	Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](CC1)CCc1c(C)nc2n(c1=O)CCCC2
InChI	1/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3/p+1/fC23H28FN4O2/h27H/q+1
InChI_3D	1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3/p+1
AuxInfo	1/1/N:21,13,14,12,2,1,15,16,22,17,18,19,23,3,9,20,6,8,4,5,11,7,10,30,25,24,27,26,28,29/E:(7,8)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;d8;s8;;s11;s12;s13;;;s14;s15;s16;s7s15s16;s9;s8;s22;d7;s9d11;s10s11s17;s18s19s23;d10;s5s24;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:-4.8968,7.3822,0;-5.2033,8.3348,0;-6.8644,7.8006,0;-5.5631,6.6365,0;-6.5482,6.846,0;-6.1871,8.544,0;-5.4579,5.6349,0;0,1.0057,0;;.8679,1.5135,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-2.9569,4.5899,0;-4.5867,3.995,0;2.6012,1.5124,0;-2.6122,3.6457,0;-4.242,3.0508,0;-3.9424,4.7598,0;-.8653,-.5012,0;-.8675,1.5032,0;-1.7349,2.0007,0;-6.378,5.2253,0;.8679,-.4978,0;1.7358,1.0057,0;-3.253,2.8713,0;.8679,2.5135,0;-7.0516,5.9738,0;-6.4933,9.496,0;-4.4077,7.2785,0;-4.8682,8.7059,0;-7.3535,7.9046,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-2.9583,5.0899,0;-2.4646,4.6777,0;-5.0197,3.745,0;-4.9077,4.3784,0;2.2783,1.8942,0;2.922,1.8959,0;-2.1799,3.8969,0;-2.2889,3.2642,0;-4.2435,2.5508,0;-4.7345,2.9645,0;-3.7722,5.23,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.9837,1.567,0;-1.4862,2.4344,0;-3.4245,2.4016,0;
Duplicates	DB00734_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p7.sdf