CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103921_s0_p0 (4038)

Formula C₂₉H₃₃FN₂O₃

MW 476.59

InChIKey HNUBHTPNYJQGMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.6828

PSA 51.66

MR 139.501

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.98707

PM7_Total_Energy_ev -5730.12981

PM7_Electronic_Energy_ev -53094.37321

PM7_Dipole_Debye 4.87995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 492.28

PM7_COSMO_Volue_cubic_ang 600.78

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.5620118929939455

OPENEYE_Name 1-[4-[3-[4-[(~{S})-(4-fluorophenyl)-(2-pyridyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1ccnc(c1)C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)[C@H](c1ccccn1)c1ccc(cc1)F)C(=O)C

InChI 1/C29H33FN2O3/c1-21(33)24-9-12-27(28(20-24)34-2)35-19-5-16-32-17-13-23(14-18-32)29(26-6-3-4-15-31-26)22-7-10-25(30)11-8-22/h3-4,6-12,15,20,23,29H,5,13-14,16-19H2,1-2H3

InChI_3D 1S/C29H33FN2O3/c1-21(33)24-9-12-27(28(20-24)34-2)35-19-5-16-32-17-13-23(14-18-32)29(26-6-3-4-15-31-26)22-7-10-25(30)11-8-22/h3-4,6-12,15,20,23,29H,5,13-14,16-19H2,1-2H3/t29-/m1/s1

AuxInfo 1/0/N:24,25,1,2,26,9,4,5,3,7,8,6,19,20,11,27,21,22,28,10,18,13,23,12,16,17,14,15,29,35,30,31,32,33,34/E:(7,8)(10,11)(13,14)(17,18)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s3d10;s4d5;s6;s10d14;s7d8;d9;s12;;;s19;s20;s19s20;s18;;;s26;s26;s13s17s23;d11s17;s21s22s27;d18;s15s25;s14s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;-.8675,.4975,0;10.114,4.2891,0;1.3695,4.3814,0;-.1356,3.5183,0;9.4697,3.5243,0;.8695,5.2534,0;-.6356,4.3903,0;.8675,.4975,0;11.4442,3.175,0;-.8675,1.5027,0;11.0995,4.1192,0;.8645,3.5183,0;9.8144,2.58,0;10.8034,2.4006,0;-.1356,5.2623,0;.8675,1.5027,0;11.7404,4.8868,0;3.8952,3.6373,0;3.5906,1.9293,0;4.8848,3.4608,0;4.5801,1.7528,0;3.2531,2.8707,0;12.7257,4.7156,0;10.5043,.6946,0;7.2012,2.1664,0;6.2167,2.342,0;8.1857,1.9908,0;1.735,2.0001,0;0,2.0104,0;5.2323,2.5176,0;11.3961,5.8257,0;11.1464,1.4612,0;9.1701,1.8152,0;-.633,6.1298,0;0,-.5,0;-1.3001,.2469,0;9.9425,4.7588,0;1.8695,4.3792,0;-.3862,3.0857,0;8.9774,3.6113,0;1.1221,5.6849,0;-1.1356,4.3903,0;1.3001,.2469,0;11.937,3.0901,0;-1.3012,1.7514,0;3.4622,3.8873,0;4.0667,4.107,0;3.5891,1.4293,0;3.0978,1.8444,0;4.8848,3.9608,0;5.377,3.5486,0;5.0117,1.5002,0;4.4073,1.2836,0;2.9321,3.254,0;12.64,4.223,0;12.8113,5.2082,0;13.2183,4.6299,0;10.121,1.0156,0;10.8876,.3735,0;10.1833,.3112,0;7.1134,1.6742,0;7.289,2.6587,0;6.1289,1.8498,0;6.3045,2.8343,0;8.0979,1.4986,0;8.2735,2.4831,0;1.9837,1.5664,0;

Duplicates CHEMBL103921_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p0.sdf

Formula	C₂₉H₃₃FN₂O₃
MW	476.59
InChIKey	HNUBHTPNYJQGMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.6828
PSA	51.66
MR	139.501
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.98707
PM7_Total_Energy_ev	-5730.12981
PM7_Electronic_Energy_ev	-53094.37321
PM7_Dipole_Debye	4.87995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	492.28
PM7_COSMO_Volue_cubic_ang	600.78
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.5620118929939455
OPENEYE_Name	1-[4-[3-[4-[(~{S})-(4-fluorophenyl)-(2-pyridyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1ccnc(c1)C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)[C@H](c1ccccn1)c1ccc(cc1)F)C(=O)C
InChI	1/C29H33FN2O3/c1-21(33)24-9-12-27(28(20-24)34-2)35-19-5-16-32-17-13-23(14-18-32)29(26-6-3-4-15-31-26)22-7-10-25(30)11-8-22/h3-4,6-12,15,20,23,29H,5,13-14,16-19H2,1-2H3
InChI_3D	1S/C29H33FN2O3/c1-21(33)24-9-12-27(28(20-24)34-2)35-19-5-16-32-17-13-23(14-18-32)29(26-6-3-4-15-31-26)22-7-10-25(30)11-8-22/h3-4,6-12,15,20,23,29H,5,13-14,16-19H2,1-2H3/t29-/m1/s1
AuxInfo	1/0/N:24,25,1,2,26,9,4,5,3,7,8,6,19,20,11,27,21,22,28,10,18,13,23,12,16,17,14,15,29,35,30,31,32,33,34/E:(7,8)(10,11)(13,14)(17,18)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s3d10;s4d5;s6;s10d14;s7d8;d9;s12;;;s19;s20;s19s20;s18;;;s26;s26;s13s17s23;d11s17;s21s22s27;d18;s15s25;s14s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;-.8675,.4975,0;10.114,4.2891,0;1.3695,4.3814,0;-.1356,3.5183,0;9.4697,3.5243,0;.8695,5.2534,0;-.6356,4.3903,0;.8675,.4975,0;11.4442,3.175,0;-.8675,1.5027,0;11.0995,4.1192,0;.8645,3.5183,0;9.8144,2.58,0;10.8034,2.4006,0;-.1356,5.2623,0;.8675,1.5027,0;11.7404,4.8868,0;3.8952,3.6373,0;3.5906,1.9293,0;4.8848,3.4608,0;4.5801,1.7528,0;3.2531,2.8707,0;12.7257,4.7156,0;10.5043,.6946,0;7.2012,2.1664,0;6.2167,2.342,0;8.1857,1.9908,0;1.735,2.0001,0;0,2.0104,0;5.2323,2.5176,0;11.3961,5.8257,0;11.1464,1.4612,0;9.1701,1.8152,0;-.633,6.1298,0;0,-.5,0;-1.3001,.2469,0;9.9425,4.7588,0;1.8695,4.3792,0;-.3862,3.0857,0;8.9774,3.6113,0;1.1221,5.6849,0;-1.1356,4.3903,0;1.3001,.2469,0;11.937,3.0901,0;-1.3012,1.7514,0;3.4622,3.8873,0;4.0667,4.107,0;3.5891,1.4293,0;3.0978,1.8444,0;4.8848,3.9608,0;5.377,3.5486,0;5.0117,1.5002,0;4.4073,1.2836,0;2.9321,3.254,0;12.64,4.223,0;12.8113,5.2082,0;13.2183,4.6299,0;10.121,1.0156,0;10.8876,.3735,0;10.1833,.3112,0;7.1134,1.6742,0;7.289,2.6587,0;6.1289,1.8498,0;6.3045,2.8343,0;8.0979,1.4986,0;8.2735,2.4831,0;1.9837,1.5664,0;
Duplicates	CHEMBL103921_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p0.sdf