CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00734_p0 (819)

Formula C₂₃H₂₇FN₄O₂

MW 410.49

InChIKey RAPZEAPATHNIPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.5283

PSA 64.16

MR 117.708

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.18232

PM7_Total_Energy_ev -4989.24532

PM7_Electronic_Energy_ev -40715.48245

PM7_Dipole_Debye 7.07803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 423.31

PM7_COSMO_Volue_cubic_ang 485.38

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 2.979219742714623

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

SMILES c1cc(cc2c1c(no2)C3CCN(CC3)CCc4c(nc5n(c4=O)CCCC5)C)F

Canonical_SMILES Fc1ccc2c(c1)onc2C1CCN(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

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

AuxInfo 1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.7659,4.8889,0;-7.614,5.42,0;-8.5403,3.9412,0;-6.795,3.8893,0;-7.6833,3.4148,0;-8.5012,4.9461,0;-6.0692,3.1911,0;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;-3.4832,4.0034,0;-4.3464,2.4983,0;2.6012,1.5124,0;-2.6112,3.5033,0;-3.4744,1.9982,0;-4.3464,3.4983,0;-.8653,-.5012,0;-.8675,1.5032,0;-1.7349,2.0007,0;-6.509,2.2851,0;.8679,-.4978,0;1.7358,1.0057,0;-2.6024,2.4982,0;.8679,2.5135,0;-7.5064,2.4235,0;-9.3487,5.4769,0;-6.325,5.1247,0;-7.5968,5.9197,0;-8.9813,3.7056,0;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;-3.8065,4.3848,0;-3.1633,4.3876,0;-4.5165,2.0281,0;-4.8389,2.5847,0;2.2783,1.8942,0;2.922,1.8959,0;-2.4425,3.974,0;-2.1183,3.4198,0;-3.1534,1.6149,0;-3.7954,1.6149,0;-4.5192,3.9675,0;-.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;

Duplicates DB00734_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p0.sdf

Formula	C₂₃H₂₇FN₄O₂
MW	410.49
InChIKey	RAPZEAPATHNIPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.5283
PSA	64.16
MR	117.708
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.18232
PM7_Total_Energy_ev	-4989.24532
PM7_Electronic_Energy_ev	-40715.48245
PM7_Dipole_Debye	7.07803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	423.31
PM7_COSMO_Volue_cubic_ang	485.38
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	2.979219742714623
OPENEYE_Name	3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILES	c1cc(cc2c1c(no2)C3CCN(CC3)CCc4c(nc5n(c4=O)CCCC5)C)F
Canonical_SMILES	Fc1ccc2c(c1)onc2C1CCN(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
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
AuxInfo	1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.7659,4.8889,0;-7.614,5.42,0;-8.5403,3.9412,0;-6.795,3.8893,0;-7.6833,3.4148,0;-8.5012,4.9461,0;-6.0692,3.1911,0;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;-3.4832,4.0034,0;-4.3464,2.4983,0;2.6012,1.5124,0;-2.6112,3.5033,0;-3.4744,1.9982,0;-4.3464,3.4983,0;-.8653,-.5012,0;-.8675,1.5032,0;-1.7349,2.0007,0;-6.509,2.2851,0;.8679,-.4978,0;1.7358,1.0057,0;-2.6024,2.4982,0;.8679,2.5135,0;-7.5064,2.4235,0;-9.3487,5.4769,0;-6.325,5.1247,0;-7.5968,5.9197,0;-8.9813,3.7056,0;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;-3.8065,4.3848,0;-3.1633,4.3876,0;-4.5165,2.0281,0;-4.8389,2.5847,0;2.2783,1.8942,0;2.922,1.8959,0;-2.4425,3.974,0;-2.1183,3.4198,0;-3.1534,1.6149,0;-3.7954,1.6149,0;-4.5192,3.9675,0;-.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;
Duplicates	DB00734_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00734_p0.sdf