CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103921_s0_p7 (4039)

Formula C₂₉H₃₄FN₂O₃

MW 477.6

InChIKey HNUBHTPNYJQGMQ-ZRNSCVNGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.897

PSA 52.86

MR 140.463

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.77662

PM7_Total_Energy_ev -5738.01453

PM7_Electronic_Energy_ev -55260.19387

PM7_Dipole_Debye 10.75911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.852

PM7_LUMO_Energy_ev -3.174

PM7_COSMO_Area_square_ang 483.14

PM7_COSMO_Volue_cubic_ang 599.23

PM7_Electron_Affinity_ev 3.174

PM7_Ionization_Energy_ev 11.852

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -7.513

PM7_Electronigativity_ev 7.513

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 6.504398363678267

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

SMILES c1ccnc(c1)C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](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/p+1/fC29H34FN2O3/h32H/q+1

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/p+1/t29-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;-.8675,.4975,0;11.075,2.8873,0;1.3695,4.3814,0;-.1356,3.5183,0;10.209,3.3874,0;.8695,5.2534,0;-.6356,4.3903,0;.8675,.4975,0;11.9469,4.3874,0;-.8675,1.5027,0;11.944,3.3822,0;.8645,3.5183,0;10.212,4.3926,0;11.081,4.8977,0;-.1356,5.2623,0;.8675,1.5027,0;12.8078,2.8784,0;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;12.8034,1.8784,0;10.2194,6.4002,0;7.6139,3.8926,0;6.7478,3.3926,0;8.4799,4.3926,0;1.735,2.0001,0;0,2.0104,0;5.2323,2.5176,0;13.676,3.3746,0;11.0839,5.8977,0;9.3459,4.8926,0;-.633,6.1298,0;0,-.5,0;-1.3001,.2469,0;11.0735,2.3873,0;1.8695,4.3792,0;-.3862,3.0857,0;9.7756,3.138,0;1.1221,5.6849,0;-1.1356,4.3903,0;1.3001,.2469,0;12.3814,4.6348,0;-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;12.3034,1.8806,0;13.3033,1.8762,0;12.8011,1.3784,0;9.9681,5.968,0;10.4707,6.8325,0;9.7871,6.6515,0;7.3639,4.3256,0;7.8639,3.4596,0;6.4978,3.8256,0;6.9978,2.9596,0;8.2299,4.8256,0;8.7299,3.9596,0;1.9837,1.5664,0;5.5522,2.1334,0;

Duplicates CHEMBL103921_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p7.sdf

Formula	C₂₉H₃₄FN₂O₃
MW	477.6
InChIKey	HNUBHTPNYJQGMQ-ZRNSCVNGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.897
PSA	52.86
MR	140.463
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.77662
PM7_Total_Energy_ev	-5738.01453
PM7_Electronic_Energy_ev	-55260.19387
PM7_Dipole_Debye	10.75911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.852
PM7_LUMO_Energy_ev	-3.174
PM7_COSMO_Area_square_ang	483.14
PM7_COSMO_Volue_cubic_ang	599.23
PM7_Electron_Affinity_ev	3.174
PM7_Ionization_Energy_ev	11.852
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-7.513
PM7_Electronigativity_ev	7.513
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	6.504398363678267
OPENEYE_Name	1-[4-[3-[4-[(~{S})-(4-fluorophenyl)-(2-pyridyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1ccnc(c1)C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](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/p+1/fC29H34FN2O3/h32H/q+1
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/p+1/t29-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;-.8675,.4975,0;11.075,2.8873,0;1.3695,4.3814,0;-.1356,3.5183,0;10.209,3.3874,0;.8695,5.2534,0;-.6356,4.3903,0;.8675,.4975,0;11.9469,4.3874,0;-.8675,1.5027,0;11.944,3.3822,0;.8645,3.5183,0;10.212,4.3926,0;11.081,4.8977,0;-.1356,5.2623,0;.8675,1.5027,0;12.8078,2.8784,0;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;12.8034,1.8784,0;10.2194,6.4002,0;7.6139,3.8926,0;6.7478,3.3926,0;8.4799,4.3926,0;1.735,2.0001,0;0,2.0104,0;5.2323,2.5176,0;13.676,3.3746,0;11.0839,5.8977,0;9.3459,4.8926,0;-.633,6.1298,0;0,-.5,0;-1.3001,.2469,0;11.0735,2.3873,0;1.8695,4.3792,0;-.3862,3.0857,0;9.7756,3.138,0;1.1221,5.6849,0;-1.1356,4.3903,0;1.3001,.2469,0;12.3814,4.6348,0;-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;12.3034,1.8806,0;13.3033,1.8762,0;12.8011,1.3784,0;9.9681,5.968,0;10.4707,6.8325,0;9.7871,6.6515,0;7.3639,4.3256,0;7.8639,3.4596,0;6.4978,3.8256,0;6.9978,2.9596,0;8.2299,4.8256,0;8.7299,3.9596,0;1.9837,1.5664,0;5.5522,2.1334,0;
Duplicates	CHEMBL103921_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103921_s0_p7.sdf