CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197033_p0 (2539884)

Formula C₂₁H₂₃F₂NO₃

MW 375.42

InChIKey IRCHVYDBCZJHIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.0448

PSA 52.93

MR 99.5248

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.2146

PM7_Total_Energy_ev -4891.54919

PM7_Electronic_Energy_ev -41109.66181

PM7_Dipole_Debye 5.42427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 339.35

PM7_COSMO_Volue_cubic_ang 424.77

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.246546324124379

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

SMILES c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=C(F)F)CC5)O)O

Canonical_SMILES FC(=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(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

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/t15-,18+,20+,21-/m1/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;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;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.4032,-3.094,0;2.1314,-2.7973,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;.4035,-2.2792,0;

Duplicates CHEMBL5197033_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p0.sdf

Formula	C₂₁H₂₃F₂NO₃
MW	375.42
InChIKey	IRCHVYDBCZJHIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.0448
PSA	52.93
MR	99.5248
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.2146
PM7_Total_Energy_ev	-4891.54919
PM7_Electronic_Energy_ev	-41109.66181
PM7_Dipole_Debye	5.42427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	339.35
PM7_COSMO_Volue_cubic_ang	424.77
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.246546324124379
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-7-(difluoromethylene)-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-4~{a},9-diol
SMILES	c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=C(F)F)CC5)O)O
Canonical_SMILES	FC(=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(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
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/t15-,18+,20+,21-/m1/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;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;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.4032,-3.094,0;2.1314,-2.7973,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;.4035,-2.2792,0;
Duplicates	CHEMBL5197033_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197033_p0.sdf