CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188525_p0 (102830)

Formula C₂₄H₂₅FN₄O₂

MW 420.49

InChIKey ZZQNEJILGNNOEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

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 3.21

logP 3.9516

PSA 63.64

MR 121.911

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.46407

PM7_Total_Energy_ev -5084.28714

PM7_Electronic_Energy_ev -41382.01048

PM7_Dipole_Debye 6.50888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 432.41

PM7_COSMO_Volue_cubic_ang 494.79

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.016231575852607

OPENEYE_Name 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2,9-dimethyl-pyrido[1,2-a]pyrimidin-4-one

SMILES c1cc(cc2c1c(no2)C3CCN(CC3)CCc4c(nc5c(cccn5c4=O)C)C)F

Canonical_SMILES Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2C

InChI 1/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3

InChI_3D 1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3

AuxInfo 1/0/N:21,22,8,9,2,1,16,17,23,10,18,19,24,3,11,13,20,6,12,4,5,7,14,15,31,26,25,28,27,29,30/E:(7,8)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;d8;d9;;d12;s11;s12;;;s16;s17;s7s16s17;s11;s13;s12;s23;d7;s13d14;s10s14s15;s18s19s24;d15;s5s25;s6;s1;s2;s3;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-10.2394,3.881,0;-11.0875,4.4121,0;-12.0138,2.9333,0;-10.2685,2.8814,0;-11.1568,2.4069,0;-11.9747,3.9382,0;-9.5427,2.1832,0;;.0013,-1.0057,0;-.8723,.5045,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-3.4735,-1.0079,0;-1.7364,-1.0079,0;-2.6056,.5056,0;-6.9567,2.9955,0;-7.8199,1.4904,0;-6.0847,2.4954,0;-6.9479,.9903,0;-7.8199,2.4904,0;-.8698,-2.5068,0;-4.3388,-1.5091,0;-4.341,.4953,0;-5.2084,.9928,0;-9.9825,1.2772,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-6.0759,1.4903,0;-2.6056,1.5056,0;-10.9799,1.4156,0;-12.8222,4.469,0;-9.7985,4.1168,0;-11.0703,4.9118,0;-12.4548,2.6977,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-7.28,3.3769,0;-6.6368,3.3797,0;-7.99,1.0202,0;-8.3124,1.5768,0;-5.916,2.9661,0;-5.5918,2.4119,0;-6.6269,.607,0;-7.2689,.607,0;-7.9927,2.9596,0;-1.3698,-2.5067,0;-.3698,-2.5069,0;-.8699,-3.0068,0;-4.0882,-1.9418,0;-4.5894,-1.0765,0;-4.7715,-1.7597,0;-4.5897,.0616,0;-4.0922,.929,0;-5.4572,.5591,0;-4.9597,1.4265,0;

Duplicates ChEBI188525_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p0.sdf

Formula	C₂₄H₂₅FN₄O₂
MW	420.49
InChIKey	ZZQNEJILGNNOEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
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	3.21
logP	3.9516
PSA	63.64
MR	121.911
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.46407
PM7_Total_Energy_ev	-5084.28714
PM7_Electronic_Energy_ev	-41382.01048
PM7_Dipole_Debye	6.50888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	432.41
PM7_COSMO_Volue_cubic_ang	494.79
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.016231575852607
OPENEYE_Name	3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2,9-dimethyl-pyrido[1,2-a]pyrimidin-4-one
SMILES	c1cc(cc2c1c(no2)C3CCN(CC3)CCc4c(nc5c(cccn5c4=O)C)C)F
Canonical_SMILES	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2C
InChI	1/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
InChI_3D	1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
AuxInfo	1/0/N:21,22,8,9,2,1,16,17,23,10,18,19,24,3,11,13,20,6,12,4,5,7,14,15,31,26,25,28,27,29,30/E:(7,8)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;d8;d9;;d12;s11;s12;;;s16;s17;s7s16s17;s11;s13;s12;s23;d7;s13d14;s10s14s15;s18s19s24;d15;s5s25;s6;s1;s2;s3;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-10.2394,3.881,0;-11.0875,4.4121,0;-12.0138,2.9333,0;-10.2685,2.8814,0;-11.1568,2.4069,0;-11.9747,3.9382,0;-9.5427,2.1832,0;;.0013,-1.0057,0;-.8723,.5045,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-3.4735,-1.0079,0;-1.7364,-1.0079,0;-2.6056,.5056,0;-6.9567,2.9955,0;-7.8199,1.4904,0;-6.0847,2.4954,0;-6.9479,.9903,0;-7.8199,2.4904,0;-.8698,-2.5068,0;-4.3388,-1.5091,0;-4.341,.4953,0;-5.2084,.9928,0;-9.9825,1.2772,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-6.0759,1.4903,0;-2.6056,1.5056,0;-10.9799,1.4156,0;-12.8222,4.469,0;-9.7985,4.1168,0;-11.0703,4.9118,0;-12.4548,2.6977,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-7.28,3.3769,0;-6.6368,3.3797,0;-7.99,1.0202,0;-8.3124,1.5768,0;-5.916,2.9661,0;-5.5918,2.4119,0;-6.6269,.607,0;-7.2689,.607,0;-7.9927,2.9596,0;-1.3698,-2.5067,0;-.3698,-2.5069,0;-.8699,-3.0068,0;-4.0882,-1.9418,0;-4.5894,-1.0765,0;-4.7715,-1.7597,0;-4.5897,.0616,0;-4.0922,.929,0;-5.4572,.5591,0;-4.9597,1.4265,0;
Duplicates	ChEBI188525_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p0.sdf