CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14945_p7 (12137)

Formula C₂₁H₃₃FNO₃

MW 366.5

InChIKey GNKGXQHHUUEYQV-UYEUUPGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.9118

PSA 43.13

MR 106.994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.33637

PM7_Total_Energy_ev -4556.62184

PM7_Electronic_Energy_ev -37659.11706

PM7_Dipole_Debye 5.99046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.376

PM7_LUMO_Energy_ev -3.408

PM7_COSMO_Area_square_ang 402.59

PM7_COSMO_Volue_cubic_ang 465.45

PM7_Electron_Affinity_ev 3.408

PM7_Ionization_Energy_ev 11.376

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -7.392

PM7_Electronigativity_ev 7.392

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 6.857638554216868

OPENEYE_Name (2~{R},3~{R},5~{S},11~{b}~{R})-9-(3-fluoropropoxy)-3-isobutyl-10-methoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-ol

SMILES c1c2c(cc(c1OCCCF)OC)C3CC(C(C[NH+]3CC2)CC(C)C)O

Canonical_SMILES FCCCOc1cc2CC[N@@H+]3[C@@H](c2cc1OC)C[C@H]([C@@H](C3)CC(C)C)O

InChI 1/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/p+1/fC21H33FNO3/h23H/q+1

InChI_3D 1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/p+1/t16-,18-,19-/m1/s1

AuxInfo 1/1/N:14,15,16,18,7,20,9,19,17,1,2,8,10,21,3,12,4,11,13,5,6,26,22,23,24,25/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;s7;;s4s8;s10;s8s12;;;;s12;;s18;s18;s14s15s17;s9s10s11;s13;s5s16;s6s19;s20;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s22;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;7.2184,.4833,0;7.3473,1.8916,0;.4868,-2.6057,0;5.81,.6122,0;-2.012,-1.7181,0;-1.506,-.8556,0;-2.518,-2.5806,0;6.5787,1.2519,0;3.5288,.8513,0;6.1751,-1.5075,0;-.0076,-1.7364,0;-1,.007,0;-3.024,-3.4432,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;4.4437,-1.3949,0;7.6027,.8031,0;6.834,.1634,0;7.5382,.0989,0;7.0274,2.2759,0;7.6671,1.5073,0;7.7316,2.2114,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;5.4902,.9965,0;6.1299,.2279,0;-1.5807,-1.9711,0;-2.4433,-1.4651,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-2.9493,-2.3276,0;-2.0867,-2.8336,0;6.2588,1.6362,0;6.2601,-2.0002,0;3.7787,.4182,0;

Duplicates DB14945_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14945_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14945_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14945_p7.sdf

Formula	C₂₁H₃₃FNO₃
MW	366.5
InChIKey	GNKGXQHHUUEYQV-UYEUUPGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.9118
PSA	43.13
MR	106.994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.33637
PM7_Total_Energy_ev	-4556.62184
PM7_Electronic_Energy_ev	-37659.11706
PM7_Dipole_Debye	5.99046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.376
PM7_LUMO_Energy_ev	-3.408
PM7_COSMO_Area_square_ang	402.59
PM7_COSMO_Volue_cubic_ang	465.45
PM7_Electron_Affinity_ev	3.408
PM7_Ionization_Energy_ev	11.376
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-7.392
PM7_Electronigativity_ev	7.392
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	6.857638554216868
OPENEYE_Name	(2~{R},3~{R},5~{S},11~{b}~{R})-9-(3-fluoropropoxy)-3-isobutyl-10-methoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-ol
SMILES	c1c2c(cc(c1OCCCF)OC)C3CC(C(C[NH+]3CC2)CC(C)C)O
Canonical_SMILES	FCCCOc1cc2CC[N@@H+]3[C@@H](c2cc1OC)C[C@H]([C@@H](C3)CC(C)C)O
InChI	1/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/p+1/fC21H33FNO3/h23H/q+1
InChI_3D	1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/p+1/t16-,18-,19-/m1/s1
AuxInfo	1/1/N:14,15,16,18,7,20,9,19,17,1,2,8,10,21,3,12,4,11,13,5,6,26,22,23,24,25/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;s7;;s4s8;s10;s8s12;;;;s12;;s18;s18;s14s15s17;s9s10s11;s13;s5s16;s6s19;s20;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s22;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;7.2184,.4833,0;7.3473,1.8916,0;.4868,-2.6057,0;5.81,.6122,0;-2.012,-1.7181,0;-1.506,-.8556,0;-2.518,-2.5806,0;6.5787,1.2519,0;3.5288,.8513,0;6.1751,-1.5075,0;-.0076,-1.7364,0;-1,.007,0;-3.024,-3.4432,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;4.4437,-1.3949,0;7.6027,.8031,0;6.834,.1634,0;7.5382,.0989,0;7.0274,2.2759,0;7.6671,1.5073,0;7.7316,2.2114,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;5.4902,.9965,0;6.1299,.2279,0;-1.5807,-1.9711,0;-2.4433,-1.4651,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-2.9493,-2.3276,0;-2.0867,-2.8336,0;6.2588,1.6362,0;6.2601,-2.0002,0;3.7787,.4182,0;
Duplicates	DB14945_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14945_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14945_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14945_p7.sdf