CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197033_p7 (2539885)

Formula C₂₁H₂₄F₂NO₃

MW 376.43

InChIKey IRCHVYDBCZJHIT-OQGKCIAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.259

PSA 54.13

MR 100.487

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.3782

PM7_Total_Energy_ev -4898.94521

PM7_Electronic_Energy_ev -41607.79162

PM7_Dipole_Debye 11.44818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.618

PM7_LUMO_Energy_ev -3.47

PM7_COSMO_Area_square_ang 335.73

PM7_COSMO_Volue_cubic_ang 422.96

PM7_Electron_Affinity_ev 3.47

PM7_Ionization_Energy_ev 11.618

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -7.544

PM7_Electronigativity_ev 7.544

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 6.9847736867943055

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-7-(difluoromethylene)-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a},9-diol

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CC6)C(O2)C(=C(F)F)CC5)O)O

Canonical_SMILES FC(=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)CC2CC2)ccc1O)O)F

InChI 1/C21H23F2NO3/c22-19(23)13-5-6-21(26)15-9-12-3-4-14(25)17-16(12)20(21,18(13)27-17)7-8-24(15)10-11-1-2-11/h3-4,11,15,18,25-26H,1-2,5-10H2/p+1/fC21H24F2NO3/h24H/q+1

InChI_3D 1S/C21H23F2NO3/c22-19(23)13-5-6-21(26)15-9-12-3-4-14(25)17-16(12)20(21,18(13)27-17)7-8-24(15)10-11-1-2-11/h3-4,11,15,18,25-26H,1-2,5-10H2/p+1/t15-,18+,20+,21-/m1/s1

AuxInfo 1/1/N:12,13,1,2,10,11,14,15,9,21,17,3,7,6,18,4,5,16,8,19,20,26,27,22,24,25,23/E:(1,2)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;s7;s10;;s12;;s14;s7;s12s13;s9;s4s14s16;s11s18s19;s17;s15s18s21;s5s16;s6;s20;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s24;s25;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-1.7759,-5.0372,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;-1.7744,-6.0372,0;-2.6426,-4.5385,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.2173,-6.0154,0;1.2653,-2.7871,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.8865,-3.1757,0;

Duplicates CHEMBL5197033_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p7.sdf

Formula	C₂₁H₂₄F₂NO₃
MW	376.43
InChIKey	IRCHVYDBCZJHIT-OQGKCIAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.259
PSA	54.13
MR	100.487
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.3782
PM7_Total_Energy_ev	-4898.94521
PM7_Electronic_Energy_ev	-41607.79162
PM7_Dipole_Debye	11.44818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.618
PM7_LUMO_Energy_ev	-3.47
PM7_COSMO_Area_square_ang	335.73
PM7_COSMO_Volue_cubic_ang	422.96
PM7_Electron_Affinity_ev	3.47
PM7_Ionization_Energy_ev	11.618
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-7.544
PM7_Electronigativity_ev	7.544
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	6.9847736867943055
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-7-(difluoromethylene)-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a},9-diol
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CC6)C(O2)C(=C(F)F)CC5)O)O
Canonical_SMILES	FC(=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)CC2CC2)ccc1O)O)F
InChI	1/C21H23F2NO3/c22-19(23)13-5-6-21(26)15-9-12-3-4-14(25)17-16(12)20(21,18(13)27-17)7-8-24(15)10-11-1-2-11/h3-4,11,15,18,25-26H,1-2,5-10H2/p+1/fC21H24F2NO3/h24H/q+1
InChI_3D	1S/C21H23F2NO3/c22-19(23)13-5-6-21(26)15-9-12-3-4-14(25)17-16(12)20(21,18(13)27-17)7-8-24(15)10-11-1-2-11/h3-4,11,15,18,25-26H,1-2,5-10H2/p+1/t15-,18+,20+,21-/m1/s1
AuxInfo	1/1/N:12,13,1,2,10,11,14,15,9,21,17,3,7,6,18,4,5,16,8,19,20,26,27,22,24,25,23/E:(1,2)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;s7;s10;;s12;;s14;s7;s12s13;s9;s4s14s16;s11s18s19;s17;s15s18s21;s5s16;s6;s20;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s24;s25;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-1.7759,-5.0372,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;-1.7744,-6.0372,0;-2.6426,-4.5385,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.2173,-6.0154,0;1.2653,-2.7871,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.8865,-3.1757,0;
Duplicates	CHEMBL5197033_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p7.sdf