CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101001_p0 (1059)

Formula C₃₀H₃₁F₂IN₂O₃

MW 632.49

InChIKey MWVBAERYWZXHDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 6.4139

PSA 64.79

MR 155.249

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.99223

PM7_Total_Energy_ev -6515.6281

PM7_Electronic_Energy_ev -64872.4598

PM7_Dipole_Debye 7.36462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 484.23

PM7_COSMO_Volue_cubic_ang 663.15

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 2.2362190677447016

OPENEYE_Name 2-(4-amino-3-iodo-phenyl)ethyl (1~{R},2~{R},3~{S},5~{S},8~{S})-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES c1cc(c(cc1CCOC(=O)C2C3CCC(N3C)CC2OC(c4ccc(cc4)F)c5ccc(cc5)F)I)N

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OCCc1ccc(c(c1)I)N)N2C

InChI 1/C30H31F2IN2O3/c1-35-23-11-13-26(35)28(30(36)37-15-14-18-2-12-25(34)24(33)16-18)27(17-23)38-29(19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-10,12,16,23,26-29H,11,13-15,17,34H2,1H3

InChI_3D 1S/C30H31F2IN2O3/c1-35-23-11-13-26(35)28(30(36)37-15-14-18-2-12-25(34)24(33)16-18)27(17-23)38-29(19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-10,12,16,23,26-29H,11,13-15,17,34H2,1H3/t23-,26+,27-,28+/m0/s1

AuxInfo 1/0/N:27,1,2,3,4,5,7,8,9,10,20,6,21,28,29,11,22,14,12,13,16,17,24,18,15,25,26,23,30,19,36,37,38,32,31,33,34,35/E:(3,4,5,6)(7,8,9,10)(19,20)(21,22)(31,32)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s2d3;s4d5;s1d11;s6;s7d8;s9d10;s11d15;;;s20;;s19;s20s22;s21s23;s22s23;;s14;s28;s12s13;s24s25s27;s15;d19;s19s29;s26s30;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s32;/rC:-3.4571,-4.4091,0;3.3372,-2.0475,0;1.6237,-1.7748,0;2.0945,1.183,0;3.8079,.9103,0;-3.6232,-5.3953,0;3.1792,-3.0402,0;1.4657,-2.7675,0;2.2525,2.1757,0;3.9659,1.903,0;-1.7453,-4.6923,0;2.5586,-1.4198,0;2.873,.5553,0;-2.5221,-4.0544,0;-2.8463,-6.0332,0;2.2427,-3.4052,0;3.189,2.5407,0;-1.9034,-5.6849,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-2.3604,-3.0676,0;-2.1987,-2.0807,0;2.7158,-.4322,0;-1.9728,3.8288,0;-3.0124,-7.0193,0;-.3277,-1.374,0;-2.0369,-1.0939,0;1.7282,-.2751,0;2.0855,-4.3928,0;3.3462,3.5283,0;-1.1306,-6.3196,0;-3.8436,-4.0918,0;3.8038,-1.868,0;1.2359,-1.4593,0;1.6278,1.0035,0;4.1958,.5948,0;-4.0914,-5.5706,0;3.5684,-3.354,0;.9983,-2.9449,0;1.8632,2.4895,0;4.4334,2.0805,0;-1.2778,-4.5149,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-1.867,-3.1484,0;-2.8538,-2.9867,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;3.2096,-.5108,0;-3.4809,-7.1939,0;-2.6269,-7.3377,0;

Duplicates CHEMBL101001_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101001_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101001_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101001_p0.sdf

Formula	C₃₀H₃₁F₂IN₂O₃
MW	632.49
InChIKey	MWVBAERYWZXHDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	6.4139
PSA	64.79
MR	155.249
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.99223
PM7_Total_Energy_ev	-6515.6281
PM7_Electronic_Energy_ev	-64872.4598
PM7_Dipole_Debye	7.36462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	484.23
PM7_COSMO_Volue_cubic_ang	663.15
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	2.2362190677447016
OPENEYE_Name	2-(4-amino-3-iodo-phenyl)ethyl (1~{R},2~{R},3~{S},5~{S},8~{S})-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(c(cc1CCOC(=O)C2C3CCC(N3C)CC2OC(c4ccc(cc4)F)c5ccc(cc5)F)I)N
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OCCc1ccc(c(c1)I)N)N2C
InChI	1/C30H31F2IN2O3/c1-35-23-11-13-26(35)28(30(36)37-15-14-18-2-12-25(34)24(33)16-18)27(17-23)38-29(19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-10,12,16,23,26-29H,11,13-15,17,34H2,1H3
InChI_3D	1S/C30H31F2IN2O3/c1-35-23-11-13-26(35)28(30(36)37-15-14-18-2-12-25(34)24(33)16-18)27(17-23)38-29(19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-10,12,16,23,26-29H,11,13-15,17,34H2,1H3/t23-,26+,27-,28+/m0/s1
AuxInfo	1/0/N:27,1,2,3,4,5,7,8,9,10,20,6,21,28,29,11,22,14,12,13,16,17,24,18,15,25,26,23,30,19,36,37,38,32,31,33,34,35/E:(3,4,5,6)(7,8,9,10)(19,20)(21,22)(31,32)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s2d3;s4d5;s1d11;s6;s7d8;s9d10;s11d15;;;s20;;s19;s20s22;s21s23;s22s23;;s14;s28;s12s13;s24s25s27;s15;d19;s19s29;s26s30;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s32;/rC:-3.4571,-4.4091,0;3.3372,-2.0475,0;1.6237,-1.7748,0;2.0945,1.183,0;3.8079,.9103,0;-3.6232,-5.3953,0;3.1792,-3.0402,0;1.4657,-2.7675,0;2.2525,2.1757,0;3.9659,1.903,0;-1.7453,-4.6923,0;2.5586,-1.4198,0;2.873,.5553,0;-2.5221,-4.0544,0;-2.8463,-6.0332,0;2.2427,-3.4052,0;3.189,2.5407,0;-1.9034,-5.6849,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-2.3604,-3.0676,0;-2.1987,-2.0807,0;2.7158,-.4322,0;-1.9728,3.8288,0;-3.0124,-7.0193,0;-.3277,-1.374,0;-2.0369,-1.0939,0;1.7282,-.2751,0;2.0855,-4.3928,0;3.3462,3.5283,0;-1.1306,-6.3196,0;-3.8436,-4.0918,0;3.8038,-1.868,0;1.2359,-1.4593,0;1.6278,1.0035,0;4.1958,.5948,0;-4.0914,-5.5706,0;3.5684,-3.354,0;.9983,-2.9449,0;1.8632,2.4895,0;4.4334,2.0805,0;-1.2778,-4.5149,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-1.867,-3.1484,0;-2.8538,-2.9867,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;3.2096,-.5108,0;-3.4809,-7.1939,0;-2.6269,-7.3377,0;
Duplicates	CHEMBL101001_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101001_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101001_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101001_p0.sdf