CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103587_p0 (3694)

Formula C₃₀H₂₉F₂NO

MW 457.56

InChIKey BTKJGCVHYCJIGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.4

logP 6.9788

PSA 12.47

MR 137.676

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.24465

PM7_Total_Energy_ev -5487.76808

PM7_Electronic_Energy_ev -48997.22005

PM7_Dipole_Debye 2.91735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 459.95

PM7_COSMO_Volue_cubic_ang 567.89

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.650488630556975

OPENEYE_Name 4-[bis(4-fluorophenyl)methyl]-1-[2-(1-naphthyloxy)ethyl]piperidine

SMILES c1ccc2c(c1)cccc2OCCN3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCOc1cccc2c1cccc2

InChI 1/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2

InChI_3D 1S/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2

AuxInfo 1/0/N:1,2,3,4,6,5,11,7,8,9,10,12,13,14,15,23,24,25,26,28,29,16,18,19,27,21,22,17,20,30,33,34,31,32/E:(8,9,10,11)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(31,32)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;s23;s24;s23s24;;s28;s18s19s27;s25s26s28;s20s29;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;/rC:.8672,8.5193,0;-.0025,8.0141,0;2.6107,5.5136,0;1.7336,8.0189,0;-.0056,7.0086,0;2.6065,6.5185,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7404,5.0096,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7397,7.0173,0;.8695,6.5132,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,5.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,4.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,5.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;.8665,9.0193,0;-.4354,8.2642,0;3.0444,5.2648,0;2.1658,8.2702,0;-.4379,6.7575,0;3.0388,6.7697,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7416,4.5096,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL103587_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p0.sdf

Formula	C₃₀H₂₉F₂NO
MW	457.56
InChIKey	BTKJGCVHYCJIGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.4
logP	6.9788
PSA	12.47
MR	137.676
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.24465
PM7_Total_Energy_ev	-5487.76808
PM7_Electronic_Energy_ev	-48997.22005
PM7_Dipole_Debye	2.91735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	459.95
PM7_COSMO_Volue_cubic_ang	567.89
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.650488630556975
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[2-(1-naphthyloxy)ethyl]piperidine
SMILES	c1ccc2c(c1)cccc2OCCN3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCOc1cccc2c1cccc2
InChI	1/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2
InChI_3D	1S/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2
AuxInfo	1/0/N:1,2,3,4,6,5,11,7,8,9,10,12,13,14,15,23,24,25,26,28,29,16,18,19,27,21,22,17,20,30,33,34,31,32/E:(8,9,10,11)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(31,32)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;s23;s24;s23s24;;s28;s18s19s27;s25s26s28;s20s29;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;/rC:.8672,8.5193,0;-.0025,8.0141,0;2.6107,5.5136,0;1.7336,8.0189,0;-.0056,7.0086,0;2.6065,6.5185,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7404,5.0096,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7397,7.0173,0;.8695,6.5132,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,5.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,4.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,5.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;.8665,9.0193,0;-.4354,8.2642,0;3.0444,5.2648,0;2.1658,8.2702,0;-.4379,6.7575,0;3.0388,6.7697,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7416,4.5096,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL103587_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p0.sdf