CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187013_p7 (2528892)

Formula C₂₂H₂₇FNO₄

MW 388.46

InChIKey JLGQGVFCWNHQOS-SFRMAOJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.9649

PSA 41.36

MR 110.762

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.63967

PM7_Total_Energy_ev -4891.87075

PM7_Electronic_Energy_ev -41433.42311

PM7_Dipole_Debye 14.53326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.936

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 392.6

PM7_COSMO_Volue_cubic_ang 462.81

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 10.936

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -7.284

PM7_Electronigativity_ev 7.284

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 7.264054764512596

OPENEYE_Name (6~{S},6~{a}~{S})-2-(2-fluoroethoxy)-1,9,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CC[NH+]3C)OCCF)OC

Canonical_SMILES FCCOc1cc2CC[N@@H+]([C@@H]3c2c(c1OC)c1cc(OC)c(cc1C3)OC)C

InChI 1/C22H26FNO4/c1-24-7-5-13-10-19(28-8-6-23)22(27-4)21-15-12-18(26-3)17(25-2)11-14(15)9-16(24)20(13)21/h10-12,16H,5-9H2,1-4H3/p+1/fC22H27FNO4/h24H/q+1

InChI_3D 1S/C22H26FNO4/c1-24-7-5-13-10-19(28-8-6-23)22(27-4)21-15-12-18(26-3)17(25-2)11-14(15)9-16(24)20(13)21/h10-12,16H,5-9H2,1-4H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:17,19,18,20,14,22,15,21,13,3,2,1,7,6,4,16,10,9,11,8,5,12,28,23,25,24,26,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;s21;s15s16s17;s9s18;s10s19;s12s20;s11s21;s22;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3268,4.5438,0;5.1887,5.0508,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;3.4649,4.0368,0;6.0507,5.5578,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.0733,4.9748,0;4.5803,4.1128,0;4.9352,5.4818,0;5.4422,4.6198,0;4.0595,-.8763,0;

Duplicates CHEMBL5187013_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187013_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187013_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187013_p7.sdf

Formula	C₂₂H₂₇FNO₄
MW	388.46
InChIKey	JLGQGVFCWNHQOS-SFRMAOJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.9649
PSA	41.36
MR	110.762
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.63967
PM7_Total_Energy_ev	-4891.87075
PM7_Electronic_Energy_ev	-41433.42311
PM7_Dipole_Debye	14.53326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.936
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	392.6
PM7_COSMO_Volue_cubic_ang	462.81
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	10.936
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-7.284
PM7_Electronigativity_ev	7.284
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	7.264054764512596
OPENEYE_Name	(6~{S},6~{a}~{S})-2-(2-fluoroethoxy)-1,9,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CC[NH+]3C)OCCF)OC
Canonical_SMILES	FCCOc1cc2CC[N@@H+]([C@@H]3c2c(c1OC)c1cc(OC)c(cc1C3)OC)C
InChI	1/C22H26FNO4/c1-24-7-5-13-10-19(28-8-6-23)22(27-4)21-15-12-18(26-3)17(25-2)11-14(15)9-16(24)20(13)21/h10-12,16H,5-9H2,1-4H3/p+1/fC22H27FNO4/h24H/q+1
InChI_3D	1S/C22H26FNO4/c1-24-7-5-13-10-19(28-8-6-23)22(27-4)21-15-12-18(26-3)17(25-2)11-14(15)9-16(24)20(13)21/h10-12,16H,5-9H2,1-4H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:17,19,18,20,14,22,15,21,13,3,2,1,7,6,4,16,10,9,11,8,5,12,28,23,25,24,26,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;s21;s15s16s17;s9s18;s10s19;s12s20;s11s21;s22;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3268,4.5438,0;5.1887,5.0508,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;3.4649,4.0368,0;6.0507,5.5578,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.0733,4.9748,0;4.5803,4.1128,0;4.9352,5.4818,0;5.4422,4.6198,0;4.0595,-.8763,0;
Duplicates	CHEMBL5187013_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187013_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187013_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187013_p7.sdf