CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111928_p7 (13035)

Formula C₂₉H₃₂F₂NO₂

MW 464.58

InChIKey QMNLHOYOYRYELH-IPVRHSBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.09

logP 6.6874

PSA 22.9

MR 134.525

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.56261

PM7_Total_Energy_ev -5695.06671

PM7_Electronic_Energy_ev -54362.88087

PM7_Dipole_Debye 16.59661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.689

PM7_LUMO_Energy_ev -3.186

PM7_COSMO_Area_square_ang 439.05

PM7_COSMO_Volue_cubic_ang 586.95

PM7_Electron_Affinity_ev 3.186

PM7_Ionization_Energy_ev 11.689

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -7.4375

PM7_Electronigativity_ev 7.4375

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 6.50551643537575

OPENEYE_Name (1~{R},5~{S})-3-[bis(4-fluorophenyl)methoxy]-8-(3-phenoxypropyl)-8-azoniabicyclo[3.2.1]octane

SMILES c1ccc(cc1)OCCC[NH+]2C3CCC2CC(C3)OC(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCCOc1ccccc1

InChI 1/C29H31F2NO2/c30-23-11-7-21(8-12-23)29(22-9-13-24(31)14-10-22)34-28-19-25-15-16-26(20-28)32(25)17-4-18-33-27-5-2-1-3-6-27/h1-3,5-14,25-26,28-29H,4,15-20H2/p+1/fC29H32F2NO2/h32H/q+1

InChI_3D 1S/C29H31F2NO2/c30-23-11-7-21(8-12-23)29(22-9-13-24(31)14-10-22)34-28-19-25-15-16-26(20-28)32(25)17-4-18-33-27-5-2-1-3-6-27/h1-3,5-14,25-26,28-29H,4,15-20H2/p+1/t25-,26+,28-

AuxInfo 1/1/N:1,2,3,26,8,9,4,5,6,7,10,11,12,13,19,20,27,28,21,22,14,15,17,18,23,24,16,25,29,33,34,30,31,32/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;;s19;;;s19s21;s20s22;s21s22;;s26;s26;s14s15;s23s24s27;s16s28;s25s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-5.6489,8.6858,0;-4.7608,8.226,0;-6.4942,8.1515,0;3.3372,-2.0475,0;1.6237,-1.7748,0;2.0945,1.183,0;3.8079,.9103,0;-4.7177,7.2217,0;-6.4511,7.1472,0;3.1792,-3.0402,0;1.4657,-2.7675,0;2.2525,2.1757,0;3.9659,1.903,0;2.5586,-1.4198,0;2.873,.5553,0;-5.5626,6.6772,0;2.2427,-3.4052,0;3.189,2.5407,0;-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;;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;2.7158,-.4322,0;-1.9728,3.8288,0;-5.5196,5.6782,0;1.7282,-.2751,0;2.0855,-4.3928,0;3.3462,3.5283,0;-5.6704,9.1853,0;-4.3394,8.495,0;-6.9373,8.3833,0;3.8038,-1.868,0;1.2359,-1.4593,0;1.6278,1.0035,0;4.1958,.5948,0;-4.2736,6.9919,0;-6.8737,6.8801,0;3.5684,-3.354,0;.9983,-2.9449,0;1.8632,2.4895,0;4.4334,2.0805,0;-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;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-4.8641,4.7725,0;-4.4017,5.6592,0;3.2096,-.5108,0;-1.5826,4.1415,0;

Duplicates CHEMBL111928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111928_p7.sdf

Formula	C₂₉H₃₂F₂NO₂
MW	464.58
InChIKey	QMNLHOYOYRYELH-IPVRHSBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.09
logP	6.6874
PSA	22.9
MR	134.525
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.56261
PM7_Total_Energy_ev	-5695.06671
PM7_Electronic_Energy_ev	-54362.88087
PM7_Dipole_Debye	16.59661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.689
PM7_LUMO_Energy_ev	-3.186
PM7_COSMO_Area_square_ang	439.05
PM7_COSMO_Volue_cubic_ang	586.95
PM7_Electron_Affinity_ev	3.186
PM7_Ionization_Energy_ev	11.689
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-7.4375
PM7_Electronigativity_ev	7.4375
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	6.50551643537575
OPENEYE_Name	(1~{R},5~{S})-3-[bis(4-fluorophenyl)methoxy]-8-(3-phenoxypropyl)-8-azoniabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)OCCC[NH+]2C3CCC2CC(C3)OC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCCOc1ccccc1
InChI	1/C29H31F2NO2/c30-23-11-7-21(8-12-23)29(22-9-13-24(31)14-10-22)34-28-19-25-15-16-26(20-28)32(25)17-4-18-33-27-5-2-1-3-6-27/h1-3,5-14,25-26,28-29H,4,15-20H2/p+1/fC29H32F2NO2/h32H/q+1
InChI_3D	1S/C29H31F2NO2/c30-23-11-7-21(8-12-23)29(22-9-13-24(31)14-10-22)34-28-19-25-15-16-26(20-28)32(25)17-4-18-33-27-5-2-1-3-6-27/h1-3,5-14,25-26,28-29H,4,15-20H2/p+1/t25-,26+,28-
AuxInfo	1/1/N:1,2,3,26,8,9,4,5,6,7,10,11,12,13,19,20,27,28,21,22,14,15,17,18,23,24,16,25,29,33,34,30,31,32/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;;s19;;;s19s21;s20s22;s21s22;;s26;s26;s14s15;s23s24s27;s16s28;s25s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-5.6489,8.6858,0;-4.7608,8.226,0;-6.4942,8.1515,0;3.3372,-2.0475,0;1.6237,-1.7748,0;2.0945,1.183,0;3.8079,.9103,0;-4.7177,7.2217,0;-6.4511,7.1472,0;3.1792,-3.0402,0;1.4657,-2.7675,0;2.2525,2.1757,0;3.9659,1.903,0;2.5586,-1.4198,0;2.873,.5553,0;-5.5626,6.6772,0;2.2427,-3.4052,0;3.189,2.5407,0;-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;;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;2.7158,-.4322,0;-1.9728,3.8288,0;-5.5196,5.6782,0;1.7282,-.2751,0;2.0855,-4.3928,0;3.3462,3.5283,0;-5.6704,9.1853,0;-4.3394,8.495,0;-6.9373,8.3833,0;3.8038,-1.868,0;1.2359,-1.4593,0;1.6278,1.0035,0;4.1958,.5948,0;-4.2736,6.9919,0;-6.8737,6.8801,0;3.5684,-3.354,0;.9983,-2.9449,0;1.8632,2.4895,0;4.4334,2.0805,0;-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;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-4.8641,4.7725,0;-4.4017,5.6592,0;3.2096,-.5108,0;-1.5826,4.1415,0;
Duplicates	CHEMBL111928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111928_p7.sdf