CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103669_p7 (3777)

Formula C₃₂H₃₇F₂N₂O₄

MW 551.66

InChIKey RRWIDIYXIZDDHB-ZTELJMNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.04

logP 6.2798

PSA 69.07

MR 155.125

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.9834

PM7_Total_Energy_ev -6908.15541

PM7_Electronic_Energy_ev -72160.64

PM7_Dipole_Debye 10.31458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.916

PM7_LUMO_Energy_ev -3.103

PM7_COSMO_Area_square_ang 495.16

PM7_COSMO_Volue_cubic_ang 680.89

PM7_Electron_Affinity_ev 3.103

PM7_Ionization_Energy_ev 11.916

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -7.5095

PM7_Electronigativity_ev 7.5095

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 6.3987961250425505

OPENEYE_Name ~{N}-[[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]piperidin-1-ium-4-yl]-bis(4-fluorophenyl)methyl]acetamide

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

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

InChI 1/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)/p+1/fC32H37F2N2O4/h35-36H/q+1

InChI_3D 1S/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)/p+1

AuxInfo 1/1/N:26,27,28,29,1,2,3,4,5,7,8,9,10,6,21,22,30,23,24,31,11,19,20,12,13,14,25,17,18,15,16,32,39,40,34,33,35,36,37,38/E:(6,7,8,9)(10,11,12,13)(15,16)(18,19)(25,26)(28,29)(33,34)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;;s21;s22;s21s22;s19;s20;;;s29;s29;s13s14s25;s23s24s30;s20s32;d19;d20;s16s28;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s33;/rC:-1.3899,7.6974,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;3.4036,-.5637,0;2.2897,.7664,0;-1.7301,6.757,0;-1.9271,-2.765,0;-.8132,-4.0951,0;4.1743,.0816,0;3.0603,1.4118,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.4652,-.2181,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;4.0066,1.0727,0;-1.6854,9.4048,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;3.3926,-2.7023,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;-.7002,9.5761,0;3.0935,-.9963,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.7732,1.7147,0;-.8974,7.7838,0;-1.2421,-1.627,0;.4274,-3.6205,0;3.4893,-1.0564,0;1.8198,.9372,0;-1.4085,6.3742,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;4.6435,-.0912,0;2.9725,1.904,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-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;1.5942,-2.578,0;.3221,2.3928,0;

Duplicates CHEMBL103669_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p7.sdf

Formula	C₃₂H₃₇F₂N₂O₄
MW	551.66
InChIKey	RRWIDIYXIZDDHB-ZTELJMNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.04
logP	6.2798
PSA	69.07
MR	155.125
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.9834
PM7_Total_Energy_ev	-6908.15541
PM7_Electronic_Energy_ev	-72160.64
PM7_Dipole_Debye	10.31458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.916
PM7_LUMO_Energy_ev	-3.103
PM7_COSMO_Area_square_ang	495.16
PM7_COSMO_Volue_cubic_ang	680.89
PM7_Electron_Affinity_ev	3.103
PM7_Ionization_Energy_ev	11.916
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-7.5095
PM7_Electronigativity_ev	7.5095
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	6.3987961250425505
OPENEYE_Name	~{N}-[[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]piperidin-1-ium-4-yl]-bis(4-fluorophenyl)methyl]acetamide
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)NC(=O)C
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)NC(=O)C)C(=O)C
InChI	1/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)/p+1/fC32H37F2N2O4/h35-36H/q+1
InChI_3D	1S/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)/p+1
AuxInfo	1/1/N:26,27,28,29,1,2,3,4,5,7,8,9,10,6,21,22,30,23,24,31,11,19,20,12,13,14,25,17,18,15,16,32,39,40,34,33,35,36,37,38/E:(6,7,8,9)(10,11,12,13)(15,16)(18,19)(25,26)(28,29)(33,34)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;;s21;s22;s21s22;s19;s20;;;s29;s29;s13s14s25;s23s24s30;s20s32;d19;d20;s16s28;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s33;/rC:-1.3899,7.6974,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;3.4036,-.5637,0;2.2897,.7664,0;-1.7301,6.757,0;-1.9271,-2.765,0;-.8132,-4.0951,0;4.1743,.0816,0;3.0603,1.4118,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.4652,-.2181,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;4.0066,1.0727,0;-1.6854,9.4048,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;3.3926,-2.7023,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;-.7002,9.5761,0;3.0935,-.9963,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.7732,1.7147,0;-.8974,7.7838,0;-1.2421,-1.627,0;.4274,-3.6205,0;3.4893,-1.0564,0;1.8198,.9372,0;-1.4085,6.3742,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;4.6435,-.0912,0;2.9725,1.904,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-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;1.5942,-2.578,0;.3221,2.3928,0;
Duplicates	CHEMBL103669_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p7.sdf