CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15345_p0 (12405)

Formula C₂₄H₂₆FN₅O₃

MW 451.5

InChIKey SRICOHRDRMZREQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.382

PSA 81.51

MR 124.375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.33606

PM7_Total_Energy_ev -5579.1628

PM7_Electronic_Energy_ev -46365.30141

PM7_Dipole_Debye 1.65195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 449.37

PM7_COSMO_Volue_cubic_ang 517.5

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.116250501002004

OPENEYE_Name (3~{R})-3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)-1-piperidyl]methyl]-5-fluoro-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12),9-tetraen-11-one

SMILES c1cc(c2c3c1ccc(=O)n3CC2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F

Canonical_SMILES Fc1ccc2c3c1[C@H](CN1CC[C@H](CC1)NCc1nnc4c(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

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/t16-/m1/s1

AuxInfo 1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,-.4993,0;;.48,9.6791,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;.8233,10.6242,0;0,1.0089,0;-.5121,9.5153,0;.1818,11.3987,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;.7667,5.7883,0;-.9682,5.8005,0;.7596,4.7831,0;-.9754,4.7954,0;2.6262,2.5061,0;2.1616,11.7326,0;1.5201,12.5071,0;.8761,2.5245,0;-.0972,6.2919,0;-.8617,8.5784,0;-.1239,2.5316,0;-1.1546,10.289,0;-.8049,11.2265,0;2.6132,1.498,0;-.1115,4.2815,0;-1.2113,7.6415,0;4.3505,1.502,0;1.8128,10.7872,0;.5299,12.3362,0;-.8675,1.5064,0;.8712,-.9993,0;-.4326,-.2506,0;.7994,9.2944,0;2.6011,-1.0053,0;3.9121,-.2598,0;.9401,6.2572,0;1.2586,5.6984,0;-1.4613,5.7177,0;-1.135,6.2719,0;1.2524,4.8674,0;.9291,4.3127,0;-1.1515,4.3274,0;-1.467,4.8866,0;2.6319,3.0061,0;3.1262,2.5001,0;2.5933,11.4804,0;2.4852,12.1137,0;1.9545,12.7547,0;1.3513,12.9778,0;.8805,3.0245,0;.2265,6.6729,0;-1.3302,8.7532,0;-.3933,8.4036,0;-.6239,2.5351,0;-.1274,2.0316,0;-1.7044,7.5586,0;

Duplicates DB15345_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p0.sdf

Formula	C₂₄H₂₆FN₅O₃
MW	451.5
InChIKey	SRICOHRDRMZREQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.382
PSA	81.51
MR	124.375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.33606
PM7_Total_Energy_ev	-5579.1628
PM7_Electronic_Energy_ev	-46365.30141
PM7_Dipole_Debye	1.65195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	449.37
PM7_COSMO_Volue_cubic_ang	517.5
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.116250501002004
OPENEYE_Name	(3~{R})-3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)-1-piperidyl]methyl]-5-fluoro-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12),9-tetraen-11-one
SMILES	c1cc(c2c3c1ccc(=O)n3CC2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
Canonical_SMILES	Fc1ccc2c3c1[C@H](CN1CC[C@H](CC1)NCc1nnc4c(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
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/t16-/m1/s1
AuxInfo	1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,-.4993,0;;.48,9.6791,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;.8233,10.6242,0;0,1.0089,0;-.5121,9.5153,0;.1818,11.3987,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;.7667,5.7883,0;-.9682,5.8005,0;.7596,4.7831,0;-.9754,4.7954,0;2.6262,2.5061,0;2.1616,11.7326,0;1.5201,12.5071,0;.8761,2.5245,0;-.0972,6.2919,0;-.8617,8.5784,0;-.1239,2.5316,0;-1.1546,10.289,0;-.8049,11.2265,0;2.6132,1.498,0;-.1115,4.2815,0;-1.2113,7.6415,0;4.3505,1.502,0;1.8128,10.7872,0;.5299,12.3362,0;-.8675,1.5064,0;.8712,-.9993,0;-.4326,-.2506,0;.7994,9.2944,0;2.6011,-1.0053,0;3.9121,-.2598,0;.9401,6.2572,0;1.2586,5.6984,0;-1.4613,5.7177,0;-1.135,6.2719,0;1.2524,4.8674,0;.9291,4.3127,0;-1.1515,4.3274,0;-1.467,4.8866,0;2.6319,3.0061,0;3.1262,2.5001,0;2.5933,11.4804,0;2.4852,12.1137,0;1.9545,12.7547,0;1.3513,12.9778,0;.8805,3.0245,0;.2265,6.6729,0;-1.3302,8.7532,0;-.3933,8.4036,0;-.6239,2.5351,0;-.1274,2.0316,0;-1.7044,7.5586,0;
Duplicates	DB15345_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15345_p0.sdf