CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194022_s0_p7 (2536583)

Formula C₂₉H₃₁ClFN₂O₄

MW 526.03

InChIKey WLSKNVLLQXLXOI-FIEJCDAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.26

logP 6.0923

PSA 94.06

MR 144.919

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.80705

PM7_Total_Energy_ev -6261.02153

PM7_Electronic_Energy_ev -59387.0168

PM7_Dipole_Debye 9.32374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.074

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 495.53

PM7_COSMO_Volue_cubic_ang 611.52

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 12.074

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -7.911

PM7_Electronigativity_ev 7.911

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 7.516685202978621

OPENEYE_Name [(1~{R})-4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butyl] 4-carbamoylbenzoate

SMILES c1cc(ccc1C(=O)N)C(=O)OC(c2ccc(cc2)F)CCC[NH+]3CCC(CC3)(c4ccc(cc4)Cl)O

Canonical_SMILES Fc1ccc(cc1)[C@H](OC(=O)c1ccc(cc1)C(=O)N)CCC[N@@H+]1CC[C@@](CC1)(O)c1ccc(cc1)Cl

InChI 1/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/p+1/fC29H31ClFN2O4/h33H,32H2/q+1

InChI_3D 1S/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/p+1/t26-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,7,8,5,6,11,12,9,10,21,22,28,23,24,16,13,14,15,18,17,29,19,20,25,37,36,31,30,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d7;s8;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;s21;s22;s15s21s22;;s26;s26;s16s27;s23s24s28;s19;d19;d20;s25;s20s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s31;s31;s34;s30;/rC:-6.1284,3.0565,0;-7.2463,4.3834,0;-5.3597,3.7041,0;-6.4775,5.031,0;2.1081,-1.1661,0;.7779,-2.2801,0;-1.9005,7.7546,0;-.7826,6.4277,0;-1.1317,8.4022,0;-.0139,7.0753,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-7.0678,3.3994,0;-5.5303,4.6947,0;1.1236,-1.3417,0;-1.722,6.7706,0;-.1845,8.0659,0;2.4144,-2.883,0;-7.8326,2.7551,0;-4.7655,5.339,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-7.657,1.7706,0;-8.773,3.0953,0;-4.9411,6.3234,0;-1.1236,-1.3417,0;-3.8252,4.9988,0;.5803,8.7102,0;3.0564,-3.6496,0;-6.0413,2.5641,0;-7.7167,4.5528,0;-4.89,3.5327,0;-6.5668,5.523,0;2.2789,-.6962,0;.2853,-2.3657,0;-2.3709,7.924,0;-.6956,5.9353,0;-1.221,8.8942,0;.4558,6.9039,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3825,6.0255,0;-8.0394,1.4485,0;-7.1868,1.6006,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5194022_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p7.sdf

Formula	C₂₉H₃₁ClFN₂O₄
MW	526.03
InChIKey	WLSKNVLLQXLXOI-FIEJCDAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.26
logP	6.0923
PSA	94.06
MR	144.919
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.80705
PM7_Total_Energy_ev	-6261.02153
PM7_Electronic_Energy_ev	-59387.0168
PM7_Dipole_Debye	9.32374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.074
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	495.53
PM7_COSMO_Volue_cubic_ang	611.52
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	12.074
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-7.911
PM7_Electronigativity_ev	7.911
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	7.516685202978621
OPENEYE_Name	[(1~{R})-4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butyl] 4-carbamoylbenzoate
SMILES	c1cc(ccc1C(=O)N)C(=O)OC(c2ccc(cc2)F)CCC[NH+]3CCC(CC3)(c4ccc(cc4)Cl)O
Canonical_SMILES	Fc1ccc(cc1)[C@H](OC(=O)c1ccc(cc1)C(=O)N)CCC[N@@H+]1CC[C@@](CC1)(O)c1ccc(cc1)Cl
InChI	1/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/p+1/fC29H31ClFN2O4/h33H,32H2/q+1
InChI_3D	1S/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/p+1/t26-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,7,8,5,6,11,12,9,10,21,22,28,23,24,16,13,14,15,18,17,29,19,20,25,37,36,31,30,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d7;s8;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;s21;s22;s15s21s22;;s26;s26;s16s27;s23s24s28;s19;d19;d20;s25;s20s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s31;s31;s34;s30;/rC:-6.1284,3.0565,0;-7.2463,4.3834,0;-5.3597,3.7041,0;-6.4775,5.031,0;2.1081,-1.1661,0;.7779,-2.2801,0;-1.9005,7.7546,0;-.7826,6.4277,0;-1.1317,8.4022,0;-.0139,7.0753,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-7.0678,3.3994,0;-5.5303,4.6947,0;1.1236,-1.3417,0;-1.722,6.7706,0;-.1845,8.0659,0;2.4144,-2.883,0;-7.8326,2.7551,0;-4.7655,5.339,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-7.657,1.7706,0;-8.773,3.0953,0;-4.9411,6.3234,0;-1.1236,-1.3417,0;-3.8252,4.9988,0;.5803,8.7102,0;3.0564,-3.6496,0;-6.0413,2.5641,0;-7.7167,4.5528,0;-4.89,3.5327,0;-6.5668,5.523,0;2.2789,-.6962,0;.2853,-2.3657,0;-2.3709,7.924,0;-.6956,5.9353,0;-1.221,8.8942,0;.4558,6.9039,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3825,6.0255,0;-8.0394,1.4485,0;-7.1868,1.6006,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5194022_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p7.sdf