CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12268_p7 (10020)

Formula C₂₀H₃₀FN₃O₃

MW 379.48

InChIKey GUYMHFIHHOEFOA-FHLXUKIXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.8938

PSA 70.85

MR 109.887

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.84093

PM7_Total_Energy_ev -4755.80391

PM7_Electronic_Energy_ev -40135.47105

PM7_Dipole_Debye 6.41933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.564

PM7_LUMO_Energy_ev -6.759

PM7_COSMO_Area_square_ang 386.08

PM7_COSMO_Volue_cubic_ang 455.45

PM7_Electron_Affinity_ev 6.759

PM7_Ionization_Energy_ev 13.564

PM7_Energy_Gap_ev 6.805

PM7_Global_Hardness_ev 3.4025

PM7_Global_Softness_ev 0.29390154298310067

PM7_Chemical_Potential_ev -10.1615

PM7_Electronigativity_ev 10.1615

PM7_Back_Donation_Energy_ev -0.850625

PM7_Electrophilicity_ev 15.173560947832476

OPENEYE_Name [(2~{S},3~{S},5~{R},11~{b}~{S})-3-[(4~{S})-4-(fluoromethyl)-2-oxo-pyrrolidin-1-yl]-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-yl]ammonium

SMILES c1c2c(cc(c1OC)OC)C3CC(C(C[NH+]3CC2)N4C(=O)CC(C4)CF)[NH3+]

Canonical_SMILES FC[C@H]1CC(=O)N(C1)[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1[NH3+])cc(c(c3)OC)OC

InChI 1/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/p+2/fC20H30FN3O3/h22-23H/q+2

InChI_3D 1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/p+2/t12-,15+,16+,17+/m1/s1

AuxInfo 1/1/N:18,19,8,11,9,1,2,10,20,12,13,15,3,4,17,14,16,5,6,7,27,23,22,21,24,25,26/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCNN+N+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s7;;s8;;;s4s10;s9s12;s13;s10s16;;;s15;s7s12s16;s11s13s14;s17;d7;s5s18;s6s19;s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s22;s23;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;6.3227,2.0903,0;2.0203,1.7335,0;7.2497,2.465,0;3.5212,-.8973,0;3.0288,1.7326,0;7.3607,.8469,0;4.5383,.8534,0;3.0202,-.024,0;7.8916,1.6962,0;5.0414,-.0275,0;4.5328,-.9029,0;-1.506,-.8556,0;.4868,-2.6057,0;9.2696,.6176,0;6.3865,1.092,0;3.5288,.8513,0;6.1751,-1.5075,0;5.4762,2.6227,0;-1,.007,0;-.0076,-1.7364,0;10.0571,.0012,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;7.6647,2.7439,0;7.0153,2.9067,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;7.1891,.3773,0;7.81,.6273,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;8.2395,2.0553,0;5.4233,-.3502,0;4.4437,-1.3949,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;9.5778,1.0113,0;8.9614,.2238,0;6.3478,-1.0382,0;6.6443,-1.6802,0;3.7787,.4182,0;6.0023,-1.9767,0;

Duplicates DB12268_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12268_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12268_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12268_p7.sdf

Formula	C₂₀H₃₀FN₃O₃
MW	379.48
InChIKey	GUYMHFIHHOEFOA-FHLXUKIXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.8938
PSA	70.85
MR	109.887
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.84093
PM7_Total_Energy_ev	-4755.80391
PM7_Electronic_Energy_ev	-40135.47105
PM7_Dipole_Debye	6.41933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.564
PM7_LUMO_Energy_ev	-6.759
PM7_COSMO_Area_square_ang	386.08
PM7_COSMO_Volue_cubic_ang	455.45
PM7_Electron_Affinity_ev	6.759
PM7_Ionization_Energy_ev	13.564
PM7_Energy_Gap_ev	6.805
PM7_Global_Hardness_ev	3.4025
PM7_Global_Softness_ev	0.29390154298310067
PM7_Chemical_Potential_ev	-10.1615
PM7_Electronigativity_ev	10.1615
PM7_Back_Donation_Energy_ev	-0.850625
PM7_Electrophilicity_ev	15.173560947832476
OPENEYE_Name	[(2~{S},3~{S},5~{R},11~{b}~{S})-3-[(4~{S})-4-(fluoromethyl)-2-oxo-pyrrolidin-1-yl]-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-yl]ammonium
SMILES	c1c2c(cc(c1OC)OC)C3CC(C(C[NH+]3CC2)N4C(=O)CC(C4)CF)[NH3+]
Canonical_SMILES	FC[C@H]1CC(=O)N(C1)[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1[NH3+])cc(c(c3)OC)OC
InChI	1/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/p+2/fC20H30FN3O3/h22-23H/q+2
InChI_3D	1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/p+2/t12-,15+,16+,17+/m1/s1
AuxInfo	1/1/N:18,19,8,11,9,1,2,10,20,12,13,15,3,4,17,14,16,5,6,7,27,23,22,21,24,25,26/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCNN+N+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s7;;s8;;;s4s10;s9s12;s13;s10s16;;;s15;s7s12s16;s11s13s14;s17;d7;s5s18;s6s19;s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s22;s23;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;6.3227,2.0903,0;2.0203,1.7335,0;7.2497,2.465,0;3.5212,-.8973,0;3.0288,1.7326,0;7.3607,.8469,0;4.5383,.8534,0;3.0202,-.024,0;7.8916,1.6962,0;5.0414,-.0275,0;4.5328,-.9029,0;-1.506,-.8556,0;.4868,-2.6057,0;9.2696,.6176,0;6.3865,1.092,0;3.5288,.8513,0;6.1751,-1.5075,0;5.4762,2.6227,0;-1,.007,0;-.0076,-1.7364,0;10.0571,.0012,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;7.6647,2.7439,0;7.0153,2.9067,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;7.1891,.3773,0;7.81,.6273,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;8.2395,2.0553,0;5.4233,-.3502,0;4.4437,-1.3949,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;9.5778,1.0113,0;8.9614,.2238,0;6.3478,-1.0382,0;6.6443,-1.6802,0;3.7787,.4182,0;6.0023,-1.9767,0;
Duplicates	DB12268_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12268_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12268_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12268_p7.sdf