CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15345_p7 (12406)

Formula C₂₄H₂₈FN₅O₃

MW 453.52

InChIKey SRICOHRDRMZREQ-WXRFWPBCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.1791

PSA 87.29

MR 126.595

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.28817

PM7_Total_Energy_ev -5590.95816

PM7_Electronic_Energy_ev -47281.66445

PM7_Dipole_Debye 14.9497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.392

PM7_LUMO_Energy_ev -6.74

PM7_COSMO_Area_square_ang 453.21

PM7_COSMO_Volue_cubic_ang 522.95

PM7_Electron_Affinity_ev 6.74

PM7_Ionization_Energy_ev 13.392

PM7_Energy_Gap_ev 6.652

PM7_Global_Hardness_ev 3.326

PM7_Global_Softness_ev 0.30066145520144316

PM7_Chemical_Potential_ev -10.066

PM7_Electronigativity_ev 10.066

PM7_Back_Donation_Energy_ev -0.8315

PM7_Electrophilicity_ev 15.23216416115454

OPENEYE_Name 6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethyl-[1-[[(3~{S})-5-fluoro-11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-1-ium-4-yl]ammonium

SMILES c1cc(c2c3c1ccc(=O)n3CC2C[NH+]4CCC(CC4)[NH2+]Cc5cc6c(nn5)OCCO6)F

Canonical_SMILES Fc1ccc2c3c1[C@H](C[N@@H+]1CC[C@H](CC1)[NH2+]Cc1nnc4c(c1)OCCO4)Cn3c(=O)cc2

InChI 1/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/p+2/fC24H28FN5O3/h26,29H/q+2

InChI_3D 1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/p+2/t16-/m1/s1

AuxInfo 1/1/N:1,11,2,12,14,15,16,17,19,20,3,23,24,18,4,21,22,9,8,7,13,5,6,10,33,29,25,26,28,27,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d4s5;d3;s2d5;s3;s7;s4;d11;s12;;;s14;s15;;;s19;s5s18;s14s15;s9;s21;d9;d10s25;s6s13s18;s16s17s24;s22s23;d13;s7s19;s10s20;s8;s1;s2;s3;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s29;s28;s29;/rC:.8707,-.4993,0;;1.3867,11.0606,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;1.4072,12.066,0;0,1.0089,0;2.2531,10.5502,0;2.2848,12.5572,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;2.5437,5.8581,0;1.2267,6.9875,0;1.8893,5.095,0;.5723,6.2245,0;2.6262,2.5061,0;.5586,13.5823,0;1.4361,14.0735,0;.8761,2.5245,0;2.2091,6.8005,0;2.2413,9.5503,0;.8849,3.5245,0;3.1313,11.0403,0;3.1431,12.0407,0;2.6132,1.498,0;.9003,5.2744,0;2.2296,8.5503,0;4.3505,1.502,0;.5431,12.5748,0;2.2982,13.5571,0;-.8675,1.5064,0;.8712,-.9993,0;-.4326,-.2506,0;.9501,10.817,0;2.6011,-1.0053,0;3.9121,-.2598,0;2.9789,6.1042,0;2.8613,5.4719,0;.7966,7.2426,0;1.4036,7.4552,0;2.3201,4.8412,0;1.7151,4.6264,0;.1357,5.9809,0;.2558,6.6116,0;2.6319,3.0061,0;3.1262,2.5001,0;.0649,13.5028,0;.3942,14.0545,0;1.1203,14.4611,0;1.7633,14.4516,0;.3761,2.528,0;2.7023,6.8824,0;2.7413,9.5444,0;1.7414,9.5561,0;.3849,3.5289,0;1.3849,3.5201,0;1.7296,8.5562,0;.4068,5.1938,0;2.7296,8.5445,0;

Duplicates DB15345_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p7.sdf

Formula	C₂₄H₂₈FN₅O₃
MW	453.52
InChIKey	SRICOHRDRMZREQ-WXRFWPBCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.1791
PSA	87.29
MR	126.595
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.28817
PM7_Total_Energy_ev	-5590.95816
PM7_Electronic_Energy_ev	-47281.66445
PM7_Dipole_Debye	14.9497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.392
PM7_LUMO_Energy_ev	-6.74
PM7_COSMO_Area_square_ang	453.21
PM7_COSMO_Volue_cubic_ang	522.95
PM7_Electron_Affinity_ev	6.74
PM7_Ionization_Energy_ev	13.392
PM7_Energy_Gap_ev	6.652
PM7_Global_Hardness_ev	3.326
PM7_Global_Softness_ev	0.30066145520144316
PM7_Chemical_Potential_ev	-10.066
PM7_Electronigativity_ev	10.066
PM7_Back_Donation_Energy_ev	-0.8315
PM7_Electrophilicity_ev	15.23216416115454
OPENEYE_Name	6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethyl-[1-[[(3~{S})-5-fluoro-11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-1-ium-4-yl]ammonium
SMILES	c1cc(c2c3c1ccc(=O)n3CC2C[NH+]4CCC(CC4)[NH2+]Cc5cc6c(nn5)OCCO6)F
Canonical_SMILES	Fc1ccc2c3c1[C@H](C[N@@H+]1CC[C@H](CC1)[NH2+]Cc1nnc4c(c1)OCCO4)Cn3c(=O)cc2
InChI	1/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/p+2/fC24H28FN5O3/h26,29H/q+2
InChI_3D	1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/p+2/t16-/m1/s1
AuxInfo	1/1/N:1,11,2,12,14,15,16,17,19,20,3,23,24,18,4,21,22,9,8,7,13,5,6,10,33,29,25,26,28,27,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d4s5;d3;s2d5;s3;s7;s4;d11;s12;;;s14;s15;;;s19;s5s18;s14s15;s9;s21;d9;d10s25;s6s13s18;s16s17s24;s22s23;d13;s7s19;s10s20;s8;s1;s2;s3;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s29;s28;s29;/rC:.8707,-.4993,0;;1.3867,11.0606,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;1.4072,12.066,0;0,1.0089,0;2.2531,10.5502,0;2.2848,12.5572,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;2.5437,5.8581,0;1.2267,6.9875,0;1.8893,5.095,0;.5723,6.2245,0;2.6262,2.5061,0;.5586,13.5823,0;1.4361,14.0735,0;.8761,2.5245,0;2.2091,6.8005,0;2.2413,9.5503,0;.8849,3.5245,0;3.1313,11.0403,0;3.1431,12.0407,0;2.6132,1.498,0;.9003,5.2744,0;2.2296,8.5503,0;4.3505,1.502,0;.5431,12.5748,0;2.2982,13.5571,0;-.8675,1.5064,0;.8712,-.9993,0;-.4326,-.2506,0;.9501,10.817,0;2.6011,-1.0053,0;3.9121,-.2598,0;2.9789,6.1042,0;2.8613,5.4719,0;.7966,7.2426,0;1.4036,7.4552,0;2.3201,4.8412,0;1.7151,4.6264,0;.1357,5.9809,0;.2558,6.6116,0;2.6319,3.0061,0;3.1262,2.5001,0;.0649,13.5028,0;.3942,14.0545,0;1.1203,14.4611,0;1.7633,14.4516,0;.3761,2.528,0;2.7023,6.8824,0;2.7413,9.5444,0;1.7414,9.5561,0;.3849,3.5289,0;1.3849,3.5201,0;1.7296,8.5562,0;.4068,5.1938,0;2.7296,8.5445,0;
Duplicates	DB15345_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p7.sdf