CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190732_s0_p7 (2532987)

Formula C₃₃H₄₄F₃N₇O₄S

MW 691.81

InChIKey WBNURQOCPRXYBU-OJTLVKOXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.68

logP 6.0598

PSA 216.48

MR 180.305

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.11704

PM7_Total_Energy_ev -8693.28279

PM7_Electronic_Energy_ev -91763.14824

PM7_Dipole_Debye 42.71018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.396

PM7_LUMO_Energy_ev -5.308

PM7_COSMO_Area_square_ang 660.82

PM7_COSMO_Volue_cubic_ang 836.11

PM7_Electron_Affinity_ev 5.308

PM7_Ionization_Energy_ev 12.396

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -8.852

PM7_Electronigativity_ev 8.852

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 11.055009029345372

OPENEYE_Name [(5~{S})-5-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(thiophene-2-carbonylamino)pentanoyl]amino]-6-oxo-6-[[(1~{R})-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]hexyl]ammonium

SMILES c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C)CCCC[NH3+])CCCNC(=[NH2+])N

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N

InChI 1/C33H42F3N7O4S/c1-21(23-11-15-25(16-12-23)47-20-22-9-13-24(14-10-22)33(34,35)36)41-29(44)26(6-2-3-17-37)42-30(45)27(7-4-18-40-32(38)39)43-31(46)28-8-5-19-48-28/h5,8-16,19,21,26-27H,2-4,6-7,17-18,20,37H2,1H3,(H,41,44)(H,42,45)(H,43,46)(H4,38,39,40)/p+2/fC33H44F3N7O4S/h37,40-43H,38-39H2/q+2

InChI_3D 1S/C33H43F3N7O4S/c1-21(23-11-15-25(16-12-23)47-20-22-9-13-24(14-10-22)33(34,35)36)41-29(44)26(6-2-3-17-37)42-30(45)27(7-4-18-40-32(38)39)43-31(46)28-8-5-19-48-28/h5,8-16,19,21,26-27,40H,2-4,6-7,17-18,20,37-39H2,1H3,(H,41,44)(H,42,45)(H,43,46)/p+1/t21-,26+,27+/m1/s1

AuxInfo 1/1/N:21,23,24,25,1,26,27,10,2,3,6,7,4,5,8,9,28,29,11,22,30,12,13,14,15,31,32,16,18,19,17,20,33,45,46,47,36,34,35,40,38,39,37,42,43,41,44,48/E:(9,10)(11,12)(13,14)(15,16)(34,35,36)(38,39)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1;d1;s2d3;s6d7;s4d5;s8d9;d10;s16;;;;;s12;;s23;;s23;s25;s24;s25;s13s21;s18s26;s19s27;s14;d20;s20;s28;s17s32;s18s30;s19s31;s20s29;d17;d18;d19;s15s22;s33;s33;s33;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s38;s39;s40;s34;s36;/rC:;4.1111,-8.0142,0;5.3988,-9.1769,0;3.4374,-8.7602,0;4.7251,-9.923,0;4.8301,-4.6178,0;6.4809,-4.084,0;5.1394,-5.5742,0;6.7902,-5.0404,0;1.0015,0,0;-.3065,.9518,0;5.0883,-8.2263,0;5.5024,-3.8775,0;3.741,-9.7184,0;6.121,-5.7904,0;1.3133,.9518,0;2.2648,1.2595,0;5.3265,-.5187,0;3.7332,1.5935,0;2.865,7.0932,0;4.0125,-2.5201,0;5.7585,-7.4841,0;6.9218,1.0481,0;7.8732,1.3558,0;2.8102,4.448,0;5.9703,.7404,0;3.1179,3.4965,0;8.8247,1.6635,0;2.5025,5.3995,0;4.964,-2.2124,0;5.0188,.4328,0;3.4256,2.545,0;3.0708,-10.4606,0;2.5573,8.0447,0;3.8429,6.8839,0;9.7762,1.9712,0;2.4741,2.2373,0;4.6563,-1.2609,0;4.7111,1.3843,0;2.1948,6.351,0;3.007,.5893,0;6.3043,-.728,0;3.0631,.8513,0;6.4287,-6.7419,0;2.3286,-9.7905,0;3.8131,-11.1308,0;2.4007,-11.2028,0;.5008,1.5426,0;-.2944,-.4041,0;3.9579,-7.5382,0;5.8879,-9.2809,0;2.9488,-8.6542,0;4.8804,-10.3983,0;4.3413,-4.5125,0;6.8155,-3.7124,0;4.8032,-5.9444,0;7.2794,-5.1436,0;1.2949,-.4049,0;-.7821,1.1061,0;3.8586,-2.0444,0;4.1663,-2.9958,0;3.5367,-2.6739,0;6.1296,-7.8192,0;5.3874,-7.149,0;7.0756,.5724,0;6.7679,1.5239,0;8.0271,.8801,0;7.7194,1.8316,0;3.2859,4.6018,0;2.3344,4.2942,0;6.1241,.2647,0;5.8164,1.2162,0;2.6421,3.3427,0;3.5936,3.6504,0;8.9786,1.1878,0;8.6709,2.1392,0;2.9783,5.5533,0;2.0268,5.2456,0;5.4397,-2.0586,0;4.543,.2789,0;3.9013,2.6989,0;2.0684,8.1493,0;4.1779,7.255,0;3.9967,6.4082,0;9.9301,1.4954,0;9.6224,2.4469,0;2.103,2.5724,0;4.1674,-1.1563,0;5.0462,1.7554,0;1.7059,6.4556,0;2.8924,8.4158,0;10.252,2.125,0;

Duplicates CHEMBL5190732_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190732_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190732_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190732_s0_p7.sdf

Formula	C₃₃H₄₄F₃N₇O₄S
MW	691.81
InChIKey	WBNURQOCPRXYBU-OJTLVKOXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.68
logP	6.0598
PSA	216.48
MR	180.305
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.11704
PM7_Total_Energy_ev	-8693.28279
PM7_Electronic_Energy_ev	-91763.14824
PM7_Dipole_Debye	42.71018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.396
PM7_LUMO_Energy_ev	-5.308
PM7_COSMO_Area_square_ang	660.82
PM7_COSMO_Volue_cubic_ang	836.11
PM7_Electron_Affinity_ev	5.308
PM7_Ionization_Energy_ev	12.396
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-8.852
PM7_Electronigativity_ev	8.852
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	11.055009029345372
OPENEYE_Name	[(5~{S})-5-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(thiophene-2-carbonylamino)pentanoyl]amino]-6-oxo-6-[[(1~{R})-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]hexyl]ammonium
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C)CCCC[NH3+])CCCNC(=[NH2+])N
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N
InChI	1/C33H42F3N7O4S/c1-21(23-11-15-25(16-12-23)47-20-22-9-13-24(14-10-22)33(34,35)36)41-29(44)26(6-2-3-17-37)42-30(45)27(7-4-18-40-32(38)39)43-31(46)28-8-5-19-48-28/h5,8-16,19,21,26-27H,2-4,6-7,17-18,20,37H2,1H3,(H,41,44)(H,42,45)(H,43,46)(H4,38,39,40)/p+2/fC33H44F3N7O4S/h37,40-43H,38-39H2/q+2
InChI_3D	1S/C33H43F3N7O4S/c1-21(23-11-15-25(16-12-23)47-20-22-9-13-24(14-10-22)33(34,35)36)41-29(44)26(6-2-3-17-37)42-30(45)27(7-4-18-40-32(38)39)43-31(46)28-8-5-19-48-28/h5,8-16,19,21,26-27,40H,2-4,6-7,17-18,20,37-39H2,1H3,(H,41,44)(H,42,45)(H,43,46)/p+1/t21-,26+,27+/m1/s1
AuxInfo	1/1/N:21,23,24,25,1,26,27,10,2,3,6,7,4,5,8,9,28,29,11,22,30,12,13,14,15,31,32,16,18,19,17,20,33,45,46,47,36,34,35,40,38,39,37,42,43,41,44,48/E:(9,10)(11,12)(13,14)(15,16)(34,35,36)(38,39)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1;d1;s2d3;s6d7;s4d5;s8d9;d10;s16;;;;;s12;;s23;;s23;s25;s24;s25;s13s21;s18s26;s19s27;s14;d20;s20;s28;s17s32;s18s30;s19s31;s20s29;d17;d18;d19;s15s22;s33;s33;s33;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s38;s39;s40;s34;s36;/rC:;4.1111,-8.0142,0;5.3988,-9.1769,0;3.4374,-8.7602,0;4.7251,-9.923,0;4.8301,-4.6178,0;6.4809,-4.084,0;5.1394,-5.5742,0;6.7902,-5.0404,0;1.0015,0,0;-.3065,.9518,0;5.0883,-8.2263,0;5.5024,-3.8775,0;3.741,-9.7184,0;6.121,-5.7904,0;1.3133,.9518,0;2.2648,1.2595,0;5.3265,-.5187,0;3.7332,1.5935,0;2.865,7.0932,0;4.0125,-2.5201,0;5.7585,-7.4841,0;6.9218,1.0481,0;7.8732,1.3558,0;2.8102,4.448,0;5.9703,.7404,0;3.1179,3.4965,0;8.8247,1.6635,0;2.5025,5.3995,0;4.964,-2.2124,0;5.0188,.4328,0;3.4256,2.545,0;3.0708,-10.4606,0;2.5573,8.0447,0;3.8429,6.8839,0;9.7762,1.9712,0;2.4741,2.2373,0;4.6563,-1.2609,0;4.7111,1.3843,0;2.1948,6.351,0;3.007,.5893,0;6.3043,-.728,0;3.0631,.8513,0;6.4287,-6.7419,0;2.3286,-9.7905,0;3.8131,-11.1308,0;2.4007,-11.2028,0;.5008,1.5426,0;-.2944,-.4041,0;3.9579,-7.5382,0;5.8879,-9.2809,0;2.9488,-8.6542,0;4.8804,-10.3983,0;4.3413,-4.5125,0;6.8155,-3.7124,0;4.8032,-5.9444,0;7.2794,-5.1436,0;1.2949,-.4049,0;-.7821,1.1061,0;3.8586,-2.0444,0;4.1663,-2.9958,0;3.5367,-2.6739,0;6.1296,-7.8192,0;5.3874,-7.149,0;7.0756,.5724,0;6.7679,1.5239,0;8.0271,.8801,0;7.7194,1.8316,0;3.2859,4.6018,0;2.3344,4.2942,0;6.1241,.2647,0;5.8164,1.2162,0;2.6421,3.3427,0;3.5936,3.6504,0;8.9786,1.1878,0;8.6709,2.1392,0;2.9783,5.5533,0;2.0268,5.2456,0;5.4397,-2.0586,0;4.543,.2789,0;3.9013,2.6989,0;2.0684,8.1493,0;4.1779,7.255,0;3.9967,6.4082,0;9.9301,1.4954,0;9.6224,2.4469,0;2.103,2.5724,0;4.1674,-1.1563,0;5.0462,1.7554,0;1.7059,6.4556,0;2.8924,8.4158,0;10.252,2.125,0;
Duplicates	CHEMBL5190732_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190732_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190732_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190732_s0_p7.sdf