CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11885_p0 (9609)

Formula C₂₃H₂₂FN₃O₃

MW 407.45

InChIKey KSMZEXLVHXZPEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.5349

PSA 82.39

MR 113.076

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.0602

PM7_Total_Energy_ev -5029.15346

PM7_Electronic_Energy_ev -40410.17894

PM7_Dipole_Debye 6.98327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 416.19

PM7_COSMO_Volue_cubic_ang 477.68

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.168096285338593

OPENEYE_Name 1-[[4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-6-methoxy-7-quinolyl]oxymethyl]cyclopropanamine

SMILES c1cc(c(c2c1[nH]c(c2)C)F)Oc3ccnc4c3cc(c(c4)OCC5(CC5)N)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OCC1(N)CC1)Oc1ccc2c(c1F)cc([nH]2)C

InChI 1/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3

InChI_3D 1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,18,19,7,5,4,6,23,17,8,9,11,10,13,12,14,15,16,20,30,26,24,25,28,29,27/E:(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s5;s6s8;s1d9;s2;s3d8;d4;d6s14;s9d12;d5;;s18;s18s19;s17;;s20;s7d10;s11s17;s20;s12s13;s14s22;s15s23;s16;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s26;/rC:5.8539,-2.3958,0;4.9835,-1.892,0;3.4805,-.0073,0;.8707,-.4993,0;5.1677,-4.8854,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9653,-3.8988,0;1.7414,1.0089,0;5.8409,-3.4014,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1048,-3.3893,0;6.1686,-4.9977,0;-1.8627,4.4281,0;-1.2225,5.1963,0;-.8756,4.2563,0;6.6626,-5.8672,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;6.5845,-4.0806,0;.1085,4.4336,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2351,-3.8828,0;6.2887,-2.1488,0;4.9856,-1.392,0;3.9121,-.2597,0;.8712,-.9993,0;4.8305,-5.2546,0;.8707,2.0185,0;3.9191,1.2491,0;-2.2964,4.6768,0;-2.0325,3.9578,0;-.7905,5.448,0;-1.5453,5.5781,0;7.0973,-5.6202,0;6.2278,-6.1142,0;6.9095,-6.3019,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3705,2.5048,0;-.3705,2.5078,0;7.0743,-3.9801,0;.4313,4.0518,0;.2778,4.9041,0;

Duplicates DB11885_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11885_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11885_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11885_p0.sdf

Formula	C₂₃H₂₂FN₃O₃
MW	407.45
InChIKey	KSMZEXLVHXZPEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.5349
PSA	82.39
MR	113.076
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.0602
PM7_Total_Energy_ev	-5029.15346
PM7_Electronic_Energy_ev	-40410.17894
PM7_Dipole_Debye	6.98327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	416.19
PM7_COSMO_Volue_cubic_ang	477.68
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.168096285338593
OPENEYE_Name	1-[[4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-6-methoxy-7-quinolyl]oxymethyl]cyclopropanamine
SMILES	c1cc(c(c2c1[nH]c(c2)C)F)Oc3ccnc4c3cc(c(c4)OCC5(CC5)N)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OCC1(N)CC1)Oc1ccc2c(c1F)cc([nH]2)C
InChI	1/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3
InChI_3D	1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,18,19,7,5,4,6,23,17,8,9,11,10,13,12,14,15,16,20,30,26,24,25,28,29,27/E:(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s5;s6s8;s1d9;s2;s3d8;d4;d6s14;s9d12;d5;;s18;s18s19;s17;;s20;s7d10;s11s17;s20;s12s13;s14s22;s15s23;s16;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s26;/rC:5.8539,-2.3958,0;4.9835,-1.892,0;3.4805,-.0073,0;.8707,-.4993,0;5.1677,-4.8854,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9653,-3.8988,0;1.7414,1.0089,0;5.8409,-3.4014,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1048,-3.3893,0;6.1686,-4.9977,0;-1.8627,4.4281,0;-1.2225,5.1963,0;-.8756,4.2563,0;6.6626,-5.8672,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;6.5845,-4.0806,0;.1085,4.4336,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2351,-3.8828,0;6.2887,-2.1488,0;4.9856,-1.392,0;3.9121,-.2597,0;.8712,-.9993,0;4.8305,-5.2546,0;.8707,2.0185,0;3.9191,1.2491,0;-2.2964,4.6768,0;-2.0325,3.9578,0;-.7905,5.448,0;-1.5453,5.5781,0;7.0973,-5.6202,0;6.2278,-6.1142,0;6.9095,-6.3019,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3705,2.5048,0;-.3705,2.5078,0;7.0743,-3.9801,0;.4313,4.0518,0;.2778,4.9041,0;
Duplicates	DB11885_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11885_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11885_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11885_p0.sdf