CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195598_m1_p7 (2538336)

Formula C₃₂H₃₃ClFNO₂

MW 518.07

InChIKey WFWLPDHXUMDDQB-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.56

logP 7.628

PSA 41.74

MR 155.219

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.67471

PM7_Total_Energy_ev -5881.25629

PM7_Electronic_Energy_ev -57878.32122

PM7_Dipole_Debye 55.83738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.433

PM7_LUMO_Energy_ev -2.352

PM7_COSMO_Area_square_ang 482.65

PM7_COSMO_Volue_cubic_ang 645.37

PM7_Electron_Affinity_ev 2.352

PM7_Ionization_Energy_ev 6.433

PM7_Energy_Gap_ev 4.081

PM7_Global_Hardness_ev 2.0405

PM7_Global_Softness_ev 0.490075961774075

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -0.510125

PM7_Electrophilicity_ev 4.7277765866209265

OPENEYE_Name 6-(3-chloro-2-methyl-phenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-1-ium-3-yl]methyl]phenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylate

SMILES c1cc(c(c(c1)Cl)C)C2=C(c3ccc(cc3CCC2)C(=O)[O-])c4ccc(cc4)CC5C[NH+](C5)CCCF

Canonical_SMILES FCCC[N@@H+]1C[C@@H](C1)Cc1ccc(cc1)C1=C(CCCc2c1ccc(c2)C(=O)O)c1cccc(c1C)Cl

InChI 1/C32H33ClFNO2/c1-21-27(6-3-8-30(21)33)29-7-2-5-25-18-26(32(36)37)13-14-28(25)31(29)24-11-9-22(10-12-24)17-23-19-35(20-23)16-4-15-34/h3,6,8-14,18,23H,2,4-5,7,15-17,19-20H2,1H3,(H,36,37)/f/h35H

InChI_3D 1S/C32H33ClFNO2/c1-21-27(6-3-8-30(21)33)29-7-2-5-25-18-26(32(36)37)13-14-28(25)31(29)24-11-9-22(10-12-24)17-23-19-35(20-23)16-4-15-34/h3,6,8-14,18,23H,2,4-5,7,15-17,19-20H2,1H3,(H,36,37)/p+1

AuxInfo 1/1/N:28,24,1,30,22,2,23,9,7,8,4,5,6,3,32,31,29,10,25,26,17,16,27,11,15,14,13,12,20,18,19,21,37,36,33,34,35/E:(9,10)(11,12)(19,20)(36,37)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-FClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s4d5;s3;s2;s6d10;s10d12;s7d8;d13;d9s17;s11s12;s13d19;s14;s15;s20;s22s23;;;s25s26;s17;s16s27;;s30;s30;s25s26s31;d21;s21;s32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:2.896,-4.2592,0;2.1126,-4.8808,0;-1.6787,-6.2578,0;-.8892,-4.2584,0;.8457,-4.2673,0;-2.6425,-6.5422,0;-.8841,-3.2532,0;.8509,-3.2621,0;3.8297,-4.6315,0;-2.1449,-8.2142,0;-.0243,-4.7603,0;-.9523,-6.945,0;2.2534,-5.8709,0;-2.8756,-7.5203,0;-1.1853,-7.9231,0;-.014,-2.75,0;3.1872,-6.2431,0;3.98,-5.6254,0;-.0332,-6.5103,0;.8778,-6.9526,0;-3.8342,-7.805,0;-.5597,-8.7267,0;1.0928,-7.9425,0;.4563,-8.7336,0;.0051,.9999,0;.9999,-.0051,0;;3.328,-7.2332,0;-.0089,-1.75,0;1.019,3.7448,0;1.0139,2.7448,0;1.0241,4.7448,0;1.005,.9948,0;-4.56,-7.1171,0;-4.067,-8.7775,0;1.0292,5.7447,0;4.9089,-5.9957,0;2.8234,-3.7645,0;1.6481,-4.6956,0;-1.5621,-5.7715,0;-1.3232,-4.5068,0;1.2771,-4.5201,0;-3.0053,-6.1982,0;-1.3166,-3.0023,0;1.2859,-3.0156,0;4.2214,-4.3207,0;-2.2602,-8.7007,0;-.4525,-9.215,0;-1.0123,-8.9391,0;1.5451,-7.7293,0;1.4021,-8.3353,0;.9057,-8.9529,0;.3422,-9.2204,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;3.823,-7.1628,0;2.8329,-7.3036,0;3.3984,-7.7282,0;-.5089,-1.7474,0;.4911,-1.7525,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5241,4.7422,0;.5241,4.7473,0;1.505,.9922,0;

Duplicates CHEMBL5195598_m1_p7;CHEMBL5222350_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p7.sdf

Formula	C₃₂H₃₃ClFNO₂
MW	518.07
InChIKey	WFWLPDHXUMDDQB-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.56
logP	7.628
PSA	41.74
MR	155.219
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.67471
PM7_Total_Energy_ev	-5881.25629
PM7_Electronic_Energy_ev	-57878.32122
PM7_Dipole_Debye	55.83738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.433
PM7_LUMO_Energy_ev	-2.352
PM7_COSMO_Area_square_ang	482.65
PM7_COSMO_Volue_cubic_ang	645.37
PM7_Electron_Affinity_ev	2.352
PM7_Ionization_Energy_ev	6.433
PM7_Energy_Gap_ev	4.081
PM7_Global_Hardness_ev	2.0405
PM7_Global_Softness_ev	0.490075961774075
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-0.510125
PM7_Electrophilicity_ev	4.7277765866209265
OPENEYE_Name	6-(3-chloro-2-methyl-phenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-1-ium-3-yl]methyl]phenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylate
SMILES	c1cc(c(c(c1)Cl)C)C2=C(c3ccc(cc3CCC2)C(=O)[O-])c4ccc(cc4)CC5C[NH+](C5)CCCF
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Cc1ccc(cc1)C1=C(CCCc2c1ccc(c2)C(=O)O)c1cccc(c1C)Cl
InChI	1/C32H33ClFNO2/c1-21-27(6-3-8-30(21)33)29-7-2-5-25-18-26(32(36)37)13-14-28(25)31(29)24-11-9-22(10-12-24)17-23-19-35(20-23)16-4-15-34/h3,6,8-14,18,23H,2,4-5,7,15-17,19-20H2,1H3,(H,36,37)/f/h35H
InChI_3D	1S/C32H33ClFNO2/c1-21-27(6-3-8-30(21)33)29-7-2-5-25-18-26(32(36)37)13-14-28(25)31(29)24-11-9-22(10-12-24)17-23-19-35(20-23)16-4-15-34/h3,6,8-14,18,23H,2,4-5,7,15-17,19-20H2,1H3,(H,36,37)/p+1
AuxInfo	1/1/N:28,24,1,30,22,2,23,9,7,8,4,5,6,3,32,31,29,10,25,26,17,16,27,11,15,14,13,12,20,18,19,21,37,36,33,34,35/E:(9,10)(11,12)(19,20)(36,37)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-FClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s4d5;s3;s2;s6d10;s10d12;s7d8;d13;d9s17;s11s12;s13d19;s14;s15;s20;s22s23;;;s25s26;s17;s16s27;;s30;s30;s25s26s31;d21;s21;s32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:2.896,-4.2592,0;2.1126,-4.8808,0;-1.6787,-6.2578,0;-.8892,-4.2584,0;.8457,-4.2673,0;-2.6425,-6.5422,0;-.8841,-3.2532,0;.8509,-3.2621,0;3.8297,-4.6315,0;-2.1449,-8.2142,0;-.0243,-4.7603,0;-.9523,-6.945,0;2.2534,-5.8709,0;-2.8756,-7.5203,0;-1.1853,-7.9231,0;-.014,-2.75,0;3.1872,-6.2431,0;3.98,-5.6254,0;-.0332,-6.5103,0;.8778,-6.9526,0;-3.8342,-7.805,0;-.5597,-8.7267,0;1.0928,-7.9425,0;.4563,-8.7336,0;.0051,.9999,0;.9999,-.0051,0;;3.328,-7.2332,0;-.0089,-1.75,0;1.019,3.7448,0;1.0139,2.7448,0;1.0241,4.7448,0;1.005,.9948,0;-4.56,-7.1171,0;-4.067,-8.7775,0;1.0292,5.7447,0;4.9089,-5.9957,0;2.8234,-3.7645,0;1.6481,-4.6956,0;-1.5621,-5.7715,0;-1.3232,-4.5068,0;1.2771,-4.5201,0;-3.0053,-6.1982,0;-1.3166,-3.0023,0;1.2859,-3.0156,0;4.2214,-4.3207,0;-2.2602,-8.7007,0;-.4525,-9.215,0;-1.0123,-8.9391,0;1.5451,-7.7293,0;1.4021,-8.3353,0;.9057,-8.9529,0;.3422,-9.2204,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;3.823,-7.1628,0;2.8329,-7.3036,0;3.3984,-7.7282,0;-.5089,-1.7474,0;.4911,-1.7525,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5241,4.7422,0;.5241,4.7473,0;1.505,.9922,0;
Duplicates	CHEMBL5195598_m1_p7;CHEMBL5222350_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p7.sdf