CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102549_p7 (2694)

Formula C₃₁H₃₆F₂NO₃

MW 508.63

InChIKey FVPCYOBHFAOFOE-ZQDJXOFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 7.0312

PSA 39.97

MR 147.433

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.33629

PM7_Total_Energy_ev -6290.25441

PM7_Electronic_Energy_ev -59824.67995

PM7_Dipole_Debye 14.37806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.604

PM7_LUMO_Energy_ev -3.249

PM7_COSMO_Area_square_ang 511.48

PM7_COSMO_Volue_cubic_ang 636.63

PM7_Electron_Affinity_ev 3.249

PM7_Ionization_Energy_ev 11.604

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -7.4265

PM7_Electronigativity_ev 7.4265

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 6.6011851885098745

OPENEYE_Name 1-[4-[3-[4-[2,2-bis(4-fluorophenyl)ethyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)CC(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)CC(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C

InChI 1/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3/p+1/fC31H36F2NO3/h34H/q+1

InChI_3D 1S/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3/p+1

AuxInfo 1/1/N:25,26,28,2,3,4,5,1,7,8,9,10,6,20,21,29,22,23,30,27,11,19,24,13,14,12,17,18,31,15,16,36,37,32,33,34,35/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;s24;;s28;s28;s13s14s27;s22s23s29;d19;s16s26;s15s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:-1.3899,7.6974,0;3.8737,-3.2744,0;2.5435,-4.3884,0;.5995,-4.2164,0;-.5144,-2.8862,0;-1.7301,6.757,0;4.5191,-4.0451,0;3.1889,-5.159,0;-.1711,-4.8618,0;-1.2851,-3.5316,0;-3.0198,8.2924,0;-2.0297,8.466,0;2.8892,-3.45,0;.424,-3.2319,0;-2.7202,6.5835,0;-3.3701,7.3503,0;4.18,-4.9913,0;-1.1173,-4.5227,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;-4.9971,7.9443,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.7656,-2.1083,0;0,2.0104,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;4.822,-5.758,0;-1.884,-5.1647,0;-.8974,7.7838,0;4.0445,-2.8045,0;2.0509,-4.474,0;1.0694,-4.3872,0;-.6001,-2.3936,0;-1.4085,6.3742,0;5.0113,-3.9573,0;3.0161,-5.6282,0;-.0833,-5.354,0;-1.7543,-3.3588,0;-3.3397,8.6767,0;-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;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;1.5069,-1.0206,0;.7402,-1.6627,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;2.149,-1.7873,0;.3221,2.3928,0;

Duplicates CHEMBL102549_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p7.sdf

Formula	C₃₁H₃₆F₂NO₃
MW	508.63
InChIKey	FVPCYOBHFAOFOE-ZQDJXOFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	7.0312
PSA	39.97
MR	147.433
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.33629
PM7_Total_Energy_ev	-6290.25441
PM7_Electronic_Energy_ev	-59824.67995
PM7_Dipole_Debye	14.37806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.604
PM7_LUMO_Energy_ev	-3.249
PM7_COSMO_Area_square_ang	511.48
PM7_COSMO_Volue_cubic_ang	636.63
PM7_Electron_Affinity_ev	3.249
PM7_Ionization_Energy_ev	11.604
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-7.4265
PM7_Electronigativity_ev	7.4265
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	6.6011851885098745
OPENEYE_Name	1-[4-[3-[4-[2,2-bis(4-fluorophenyl)ethyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)CC(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)CC(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C
InChI	1/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3/p+1/fC31H36F2NO3/h34H/q+1
InChI_3D	1S/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,28,2,3,4,5,1,7,8,9,10,6,20,21,29,22,23,30,27,11,19,24,13,14,12,17,18,31,15,16,36,37,32,33,34,35/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;s24;;s28;s28;s13s14s27;s22s23s29;d19;s16s26;s15s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:-1.3899,7.6974,0;3.8737,-3.2744,0;2.5435,-4.3884,0;.5995,-4.2164,0;-.5144,-2.8862,0;-1.7301,6.757,0;4.5191,-4.0451,0;3.1889,-5.159,0;-.1711,-4.8618,0;-1.2851,-3.5316,0;-3.0198,8.2924,0;-2.0297,8.466,0;2.8892,-3.45,0;.424,-3.2319,0;-2.7202,6.5835,0;-3.3701,7.3503,0;4.18,-4.9913,0;-1.1173,-4.5227,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;-4.9971,7.9443,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.7656,-2.1083,0;0,2.0104,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;4.822,-5.758,0;-1.884,-5.1647,0;-.8974,7.7838,0;4.0445,-2.8045,0;2.0509,-4.474,0;1.0694,-4.3872,0;-.6001,-2.3936,0;-1.4085,6.3742,0;5.0113,-3.9573,0;3.0161,-5.6282,0;-.0833,-5.354,0;-1.7543,-3.3588,0;-3.3397,8.6767,0;-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;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;1.5069,-1.0206,0;.7402,-1.6627,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;2.149,-1.7873,0;.3221,2.3928,0;
Duplicates	CHEMBL102549_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p7.sdf