CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185879_p7 (2527694)

Formula C₃₂H₃₀ClF₄NO₂

MW 572.05

InChIKey RSMHOHCZVRCTFJ-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

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 8.17

logP 8.3384

PSA 41.74

MR 155.255

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.16195

PM7_Total_Energy_ev -7238.16979

PM7_Electronic_Energy_ev -69631.71668

PM7_Dipole_Debye 55.55448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.481

PM7_LUMO_Energy_ev -2.313

PM7_COSMO_Area_square_ang 489.77

PM7_COSMO_Volue_cubic_ang 663.54

PM7_Electron_Affinity_ev 2.313

PM7_Ionization_Energy_ev 6.481

PM7_Energy_Gap_ev 4.168

PM7_Global_Hardness_ev 2.084

PM7_Global_Softness_ev 0.4798464491362764

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -0.521

PM7_Electrophilicity_ev 4.638581813819577

OPENEYE_Name 6-[3-chloro-2-(trifluoromethyl)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(F)(F)F)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(F)(F)F)Cl

InChI 1/C32H30ClF4NO2/c33-28-7-2-6-27(30(28)32(35,36)37)26-5-1-4-23-17-24(31(39)40)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-38(19-21)15-3-14-34/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,39,40)/f/h38H

InChI_3D 1S/C32H30ClF4NO2/c33-28-7-2-6-27(30(28)32(35,36)37)26-5-1-4-23-17-24(31(39)40)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-38(19-21)15-3-14-34/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,39,40)/p+1

AuxInfo 1/1/N:24,1,29,22,23,2,9,7,8,4,5,6,3,31,30,28,10,25,26,16,27,11,15,14,12,20,13,18,19,17,21,32,40,36,37,38,39,33,34,35/E:(8,9)(10,11)(18,19)(35,36,37)(39,40)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-FFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s4d5;s3;s2;s6d10;s10d12;s7d8;d13;d9s17;s11s12;s13d19;s14;s15;s20;s22s23;;;s25s26;s16s27;;s29;s29;s17;s25s26s30;d21;s21;s31;s32;s32;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;s29;s29;s30;s30;s31;s31;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;;-.0089,-1.75,0;1.019,3.7448,0;1.0139,2.7448,0;1.0241,4.7448,0;3.328,-7.2332,0;1.005,.9948,0;-4.56,-7.1171,0;-4.067,-8.7775,0;1.0292,5.7447,0;4.318,-7.0924,0;2.3379,-7.374,0;3.4688,-8.2232,0;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;-.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 CHEMBL5185879_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185879_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185879_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185879_p7.sdf

Formula	C₃₂H₃₀ClF₄NO₂
MW	572.05
InChIKey	RSMHOHCZVRCTFJ-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
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	8.17
logP	8.3384
PSA	41.74
MR	155.255
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.16195
PM7_Total_Energy_ev	-7238.16979
PM7_Electronic_Energy_ev	-69631.71668
PM7_Dipole_Debye	55.55448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.481
PM7_LUMO_Energy_ev	-2.313
PM7_COSMO_Area_square_ang	489.77
PM7_COSMO_Volue_cubic_ang	663.54
PM7_Electron_Affinity_ev	2.313
PM7_Ionization_Energy_ev	6.481
PM7_Energy_Gap_ev	4.168
PM7_Global_Hardness_ev	2.084
PM7_Global_Softness_ev	0.4798464491362764
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-0.521
PM7_Electrophilicity_ev	4.638581813819577
OPENEYE_Name	6-[3-chloro-2-(trifluoromethyl)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(F)(F)F)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(F)(F)F)Cl
InChI	1/C32H30ClF4NO2/c33-28-7-2-6-27(30(28)32(35,36)37)26-5-1-4-23-17-24(31(39)40)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-38(19-21)15-3-14-34/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,39,40)/f/h38H
InChI_3D	1S/C32H30ClF4NO2/c33-28-7-2-6-27(30(28)32(35,36)37)26-5-1-4-23-17-24(31(39)40)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-38(19-21)15-3-14-34/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,39,40)/p+1
AuxInfo	1/1/N:24,1,29,22,23,2,9,7,8,4,5,6,3,31,30,28,10,25,26,16,27,11,15,14,12,20,13,18,19,17,21,32,40,36,37,38,39,33,34,35/E:(8,9)(10,11)(18,19)(35,36,37)(39,40)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-FFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s4d5;s3;s2;s6d10;s10d12;s7d8;d13;d9s17;s11s12;s13d19;s14;s15;s20;s22s23;;;s25s26;s16s27;;s29;s29;s17;s25s26s30;d21;s21;s31;s32;s32;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;s29;s29;s30;s30;s31;s31;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;;-.0089,-1.75,0;1.019,3.7448,0;1.0139,2.7448,0;1.0241,4.7448,0;3.328,-7.2332,0;1.005,.9948,0;-4.56,-7.1171,0;-4.067,-8.7775,0;1.0292,5.7447,0;4.318,-7.0924,0;2.3379,-7.374,0;3.4688,-8.2232,0;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;-.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	CHEMBL5185879_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185879_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185879_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185879_p7.sdf