CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188116_p7 (2530062)

Formula C₃₅H₄₀ClF₃N₅O₃

MW 671.19

InChIKey VPHLBLQNXMWQOL-YCTVKJNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 8.0716

PSA 96.84

MR 182.893

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.88823

PM7_Total_Energy_ev -8315.10265

PM7_Electronic_Energy_ev -79874.07917

PM7_Dipole_Debye 34.3712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev -5.142

PM7_COSMO_Area_square_ang 644.11

PM7_COSMO_Volue_cubic_ang 777.8

PM7_Electron_Affinity_ev 5.142

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 4.873

PM7_Global_Hardness_ev 2.4365

PM7_Global_Softness_ev 0.4104247896572953

PM7_Chemical_Potential_ev -7.5785

PM7_Electronigativity_ev 7.5785

PM7_Back_Donation_Energy_ev -0.609125

PM7_Electrophilicity_ev 11.786099374102196

OPENEYE_Name 1-[1-[5-[[(1~{R},13~{R})-7-chloro-15-methyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]-4-piperidyl]-3-[4-(trifluoromethoxy)phenyl]urea

SMILES c1cc(cc2c1c(c3c([nH+]2)CC4C=C(CC3C4)C)NCCCCC(=O)N5CCC(CC5)NC(=O)Nc6ccc(cc6)OC(F)(F)F)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)OC(F)(F)F)N[C@@H]1CCN(CC1)C(=O)CCCCNc1c2[C@H]3CC(=C[C@H](C3)Cc2[nH+]c2c1ccc(c2)Cl)C

InChI 1/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/p+1/fC35H40ClF3N5O3/h40-43H/q+1

InChI_3D 1S/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/p+1/t22-,23+/m1/s1

AuxInfo 1/1/N:30,32,33,31,6,2,3,4,5,1,22,23,34,25,26,16,21,24,20,7,17,28,27,14,11,29,13,8,10,15,18,9,12,19,35,47,44,45,46,39,38,40,36,37,41,42,43/E:(6,7)(8,9)(11,12)(14,15)(37,38,39)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;;s7d8;s2d3;s8d9;s4d5;s6d7;s9;;d16;;;s15;s17;;;;s22;s23;s9s21s24;s16s20s24;s22s23;s17;s18;s31;s32;s33;;s10d15;s18s25s26;s11s19;s12s34;s19s29;d18;d19;s13s35;s35;s35;s35;s14;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s40;s36;/rC:1.5307,-.8746,0;6.878,-11.6676,0;5.1712,-11.9793,0;7.0585,-12.6565,0;5.3518,-12.9682,0;.5124,-.8776,0;.5057,.8804,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;5.9352,-11.3341,0;3.0463,.0116,0;6.2963,-13.3118,0;;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;1.4626,-5.8454,0;4.8138,-10.014,0;3.5359,2.6518,0;5.5667,.8788,0;1.9861,-8.4517,0;3.4825,-7.5737,0;5.0616,1.7653,0;1.4774,-7.5848,0;2.9738,-6.7067,0;4.5668,.8942,0;4.5564,2.6518,0;2.9861,-8.4418,0;7.0798,1.7563,0;1.9564,-4.9759,0;2.4503,-4.1063,0;2.9442,-3.2368,0;3.4381,-2.3673,0;7.5525,-15.3696,0;2.0209,1.7647,0;1.9687,-6.7079,0;5.7556,-10.3503,0;3.932,-1.4977,0;4.6342,-9.0303,0;.4626,-5.8524,0;4.0517,-10.6615,0;6.6107,-15.0333,0;7.8888,-14.4278,0;7.2162,-16.3114,0;8.4942,-15.7059,0;-1,-.0035,0;1.7835,-1.306,0;7.2585,-11.3434,0;4.7005,-11.8105,0;7.5299,-12.8233,0;4.9697,-13.2908,0;.2641,-1.3116,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;2.0774,-8.9433,0;1.5177,-8.6265,0;3.8636,-7.25,0;3.8672,-7.8931,0;5.4451,2.0862,0;5.4455,1.445,0;1.0973,-7.9096,0;1.0909,-7.2676,0;2.8854,-6.2146,0;3.4428,-6.5333,0;4.5631,.3942,0;4.5588,3.1518,0;2.9032,-8.9349,0;7.0791,1.2563,0;7.0805,2.2563,0;7.5798,1.7557,0;2.3912,-5.2228,0;1.5217,-4.7289,0;2.8851,-4.3533,0;2.0156,-3.8594,0;3.379,-3.4837,0;2.5094,-2.9899,0;3.8728,-2.6142,0;3.0033,-2.1203,0;6.1366,-10.0266,0;4.432,-1.4942,0;5.0152,-8.7066,0;1.7691,2.1967,0;

Duplicates CHEMBL5188116_p7;CHEMBL5207628_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188116_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188116_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188116_p7.sdf

Formula	C₃₅H₄₀ClF₃N₅O₃
MW	671.19
InChIKey	VPHLBLQNXMWQOL-YCTVKJNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	8.0716
PSA	96.84
MR	182.893
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.88823
PM7_Total_Energy_ev	-8315.10265
PM7_Electronic_Energy_ev	-79874.07917
PM7_Dipole_Debye	34.3712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	-5.142
PM7_COSMO_Area_square_ang	644.11
PM7_COSMO_Volue_cubic_ang	777.8
PM7_Electron_Affinity_ev	5.142
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	4.873
PM7_Global_Hardness_ev	2.4365
PM7_Global_Softness_ev	0.4104247896572953
PM7_Chemical_Potential_ev	-7.5785
PM7_Electronigativity_ev	7.5785
PM7_Back_Donation_Energy_ev	-0.609125
PM7_Electrophilicity_ev	11.786099374102196
OPENEYE_Name	1-[1-[5-[[(1~{R},13~{R})-7-chloro-15-methyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]amino]pentanoyl]-4-piperidyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILES	c1cc(cc2c1c(c3c([nH+]2)CC4C=C(CC3C4)C)NCCCCC(=O)N5CCC(CC5)NC(=O)Nc6ccc(cc6)OC(F)(F)F)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)OC(F)(F)F)N[C@@H]1CCN(CC1)C(=O)CCCCNc1c2[C@H]3CC(=C[C@H](C3)Cc2[nH+]c2c1ccc(c2)Cl)C
InChI	1/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/p+1/fC35H40ClF3N5O3/h40-43H/q+1
InChI_3D	1S/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/p+1/t22-,23+/m1/s1
AuxInfo	1/1/N:30,32,33,31,6,2,3,4,5,1,22,23,34,25,26,16,21,24,20,7,17,28,27,14,11,29,13,8,10,15,18,9,12,19,35,47,44,45,46,39,38,40,36,37,41,42,43/E:(6,7)(8,9)(11,12)(14,15)(37,38,39)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;;s7d8;s2d3;s8d9;s4d5;s6d7;s9;;d16;;;s15;s17;;;;s22;s23;s9s21s24;s16s20s24;s22s23;s17;s18;s31;s32;s33;;s10d15;s18s25s26;s11s19;s12s34;s19s29;d18;d19;s13s35;s35;s35;s35;s14;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s40;s36;/rC:1.5307,-.8746,0;6.878,-11.6676,0;5.1712,-11.9793,0;7.0585,-12.6565,0;5.3518,-12.9682,0;.5124,-.8776,0;.5057,.8804,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;5.9352,-11.3341,0;3.0463,.0116,0;6.2963,-13.3118,0;;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;1.4626,-5.8454,0;4.8138,-10.014,0;3.5359,2.6518,0;5.5667,.8788,0;1.9861,-8.4517,0;3.4825,-7.5737,0;5.0616,1.7653,0;1.4774,-7.5848,0;2.9738,-6.7067,0;4.5668,.8942,0;4.5564,2.6518,0;2.9861,-8.4418,0;7.0798,1.7563,0;1.9564,-4.9759,0;2.4503,-4.1063,0;2.9442,-3.2368,0;3.4381,-2.3673,0;7.5525,-15.3696,0;2.0209,1.7647,0;1.9687,-6.7079,0;5.7556,-10.3503,0;3.932,-1.4977,0;4.6342,-9.0303,0;.4626,-5.8524,0;4.0517,-10.6615,0;6.6107,-15.0333,0;7.8888,-14.4278,0;7.2162,-16.3114,0;8.4942,-15.7059,0;-1,-.0035,0;1.7835,-1.306,0;7.2585,-11.3434,0;4.7005,-11.8105,0;7.5299,-12.8233,0;4.9697,-13.2908,0;.2641,-1.3116,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;2.0774,-8.9433,0;1.5177,-8.6265,0;3.8636,-7.25,0;3.8672,-7.8931,0;5.4451,2.0862,0;5.4455,1.445,0;1.0973,-7.9096,0;1.0909,-7.2676,0;2.8854,-6.2146,0;3.4428,-6.5333,0;4.5631,.3942,0;4.5588,3.1518,0;2.9032,-8.9349,0;7.0791,1.2563,0;7.0805,2.2563,0;7.5798,1.7557,0;2.3912,-5.2228,0;1.5217,-4.7289,0;2.8851,-4.3533,0;2.0156,-3.8594,0;3.379,-3.4837,0;2.5094,-2.9899,0;3.8728,-2.6142,0;3.0033,-2.1203,0;6.1366,-10.0266,0;4.432,-1.4942,0;5.0152,-8.7066,0;1.7691,2.1967,0;
Duplicates	CHEMBL5188116_p7;CHEMBL5207628_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188116_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188116_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188116_p7.sdf