CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195598_m1_p0 (2538335)

Formula C₃₂H₃₃ClFNO₂

MW 518.07

InChIKey WFWLPDHXUMDDQB-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

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 6.85

logP 7.4138

PSA 40.54

MR 154.256

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.94632

PM7_Total_Energy_ev -5884.71594

PM7_Electronic_Energy_ev -56629.88119

PM7_Dipole_Debye 1.24371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 503.27

PM7_COSMO_Volue_cubic_ang 647.77

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.974322872087494

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

SMILES c1cc(c(c(c1)Cl)C)C2=C(c3ccc(cc3CCC2)C(=O)O)c4ccc(cc4)CC5CN(C5)CCCF

Canonical_SMILES FCCCN1CC(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/h36H

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)

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:28,24,1,30,22,2,23,9,7,8,4,5,6,3,32,31,29,10,25,26,17,16,27,11,15,14,13,12,20,18,19,21,37,36,33,35,34/E:(9,10)(11,12)(19,20)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;2.4264,2.4018,0;1.7157,1.6983,0;3.1371,3.1053,0;1.005,.9948,0;-4.56,-7.1171,0;-4.067,-8.7775,0;3.8478,3.8088,0;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;2.0747,2.7571,0;2.7782,2.0464,0;2.0674,1.3429,0;1.364,2.0536,0;2.7854,3.4606,0;3.4889,2.7499,0;-4.5463,-8.9198,0;

Duplicates CHEMBL5195598_m1_p0;CHEMBL5222350_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p0.sdf

Formula	C₃₂H₃₃ClFNO₂
MW	518.07
InChIKey	WFWLPDHXUMDDQB-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
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	6.85
logP	7.4138
PSA	40.54
MR	154.256
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.94632
PM7_Total_Energy_ev	-5884.71594
PM7_Electronic_Energy_ev	-56629.88119
PM7_Dipole_Debye	1.24371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	503.27
PM7_COSMO_Volue_cubic_ang	647.77
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.974322872087494
OPENEYE_Name	6-(3-chloro-2-methyl-phenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)C)C2=C(c3ccc(cc3CCC2)C(=O)O)c4ccc(cc4)CC5CN(C5)CCCF
Canonical_SMILES	FCCCN1CC(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/h36H
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)
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:28,24,1,30,22,2,23,9,7,8,4,5,6,3,32,31,29,10,25,26,17,16,27,11,15,14,13,12,20,18,19,21,37,36,33,35,34/E:(9,10)(11,12)(19,20)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;2.4264,2.4018,0;1.7157,1.6983,0;3.1371,3.1053,0;1.005,.9948,0;-4.56,-7.1171,0;-4.067,-8.7775,0;3.8478,3.8088,0;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;2.0747,2.7571,0;2.7782,2.0464,0;2.0674,1.3429,0;1.364,2.0536,0;2.7854,3.4606,0;3.4889,2.7499,0;-4.5463,-8.9198,0;
Duplicates	CHEMBL5195598_m1_p0;CHEMBL5222350_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195598_m1_p0.sdf