CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188525_p7 (102831)

Formula C₂₄H₂₆FN₄O₂

MW 421.49

InChIKey ZZQNEJILGNNOEP-NTDHESGCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

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 3.21

logP 4.1658

PSA 64.84

MR 122.874

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.62664

PM7_Total_Energy_ev -5092.15011

PM7_Electronic_Energy_ev -43594.41327

PM7_Dipole_Debye 9.72866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.862

PM7_LUMO_Energy_ev -3.704

PM7_COSMO_Area_square_ang 422.42

PM7_COSMO_Volue_cubic_ang 496.9

PM7_Electron_Affinity_ev 3.704

PM7_Ionization_Energy_ev 11.862

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -7.783

PM7_Electronigativity_ev 7.783

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 7.425237680804119

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

SMILES c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCc4c(nc5c(cccn5c4=O)C)C)F

Canonical_SMILES Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](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/p+1/fC24H26FN4O2/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-8.3703,6.3743,0;-8.6768,7.3269,0;-10.3379,6.7927,0;-9.0366,5.6286,0;-10.0217,5.8381,0;-9.6606,7.5361,0;-8.9314,4.627,0;;.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;-6.4304,3.582,0;-8.0602,2.9871,0;-6.0857,2.6378,0;-7.7155,2.0429,0;-7.4158,3.7519,0;-.8698,-2.5068,0;-4.3388,-1.5091,0;-4.341,.4953,0;-5.2084,.9928,0;-9.8515,4.2174,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-6.7265,1.8634,0;-2.6056,1.5056,0;-10.5251,4.9659,0;-9.9668,8.4881,0;-7.8812,6.2706,0;-8.3417,7.698,0;-10.827,6.8967,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-6.4318,4.082,0;-5.9381,3.6698,0;-8.4932,2.7371,0;-8.3812,3.3705,0;-5.6534,2.889,0;-5.7624,2.2563,0;-7.717,1.5429,0;-8.208,1.9566,0;-7.2457,4.2221,0;-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;-6.898,1.3937,0;

Duplicates ChEBI188525_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p7.sdf

Formula	C₂₄H₂₆FN₄O₂
MW	421.49
InChIKey	ZZQNEJILGNNOEP-NTDHESGCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
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	3.21
logP	4.1658
PSA	64.84
MR	122.874
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.62664
PM7_Total_Energy_ev	-5092.15011
PM7_Electronic_Energy_ev	-43594.41327
PM7_Dipole_Debye	9.72866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.862
PM7_LUMO_Energy_ev	-3.704
PM7_COSMO_Area_square_ang	422.42
PM7_COSMO_Volue_cubic_ang	496.9
PM7_Electron_Affinity_ev	3.704
PM7_Ionization_Energy_ev	11.862
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-7.783
PM7_Electronigativity_ev	7.783
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	7.425237680804119
OPENEYE_Name	3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]ethyl]-2,9-dimethyl-pyrido[1,2-a]pyrimidin-4-one
SMILES	c1cc(cc2c1c(no2)C3CC[NH+](CC3)CCc4c(nc5c(cccn5c4=O)C)C)F
Canonical_SMILES	Fc1ccc2c(c1)onc2[C@@H]1CC[N@H+](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/p+1/fC24H26FN4O2/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-8.3703,6.3743,0;-8.6768,7.3269,0;-10.3379,6.7927,0;-9.0366,5.6286,0;-10.0217,5.8381,0;-9.6606,7.5361,0;-8.9314,4.627,0;;.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;-6.4304,3.582,0;-8.0602,2.9871,0;-6.0857,2.6378,0;-7.7155,2.0429,0;-7.4158,3.7519,0;-.8698,-2.5068,0;-4.3388,-1.5091,0;-4.341,.4953,0;-5.2084,.9928,0;-9.8515,4.2174,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-6.7265,1.8634,0;-2.6056,1.5056,0;-10.5251,4.9659,0;-9.9668,8.4881,0;-7.8812,6.2706,0;-8.3417,7.698,0;-10.827,6.8967,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-6.4318,4.082,0;-5.9381,3.6698,0;-8.4932,2.7371,0;-8.3812,3.3705,0;-5.6534,2.889,0;-5.7624,2.2563,0;-7.717,1.5429,0;-8.208,1.9566,0;-7.2457,4.2221,0;-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;-6.898,1.3937,0;
Duplicates	ChEBI188525_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188525_p7.sdf