CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191463_t0 (2533792)

Formula C₃₁H₂₉FN₁₀O₅S₂

MW 704.75

InChIKey XAFFYBBGVPVCLK-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 2

HB_Acceptor 10

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.82

logP 6.0003

PSA 209.67

MR 175.786

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.51161

PM7_Total_Energy_ev -8351.51427

PM7_Electronic_Energy_ev -94224.61032

PM7_Dipole_Debye 1.85417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.72

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 560.45

PM7_COSMO_Volue_cubic_ang 803.3

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 9.72

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 3.452003064798599

OPENEYE_Name ~{N}-[3-[(4-fluorophenyl)methoxy]-4-[p-tolylsulfonyl(1~{H}-tetrazol-5-ylmethyl)amino]phenyl]-4-methyl-~{N}-(1~{H}-tetrazol-5-ylmethyl)benzenesulfonamide

SMILES c1cc(ccc1COc2cc(ccc2N(Cc3nnn[nH]3)S(=O)(=O)c4ccc(cc4)C)N(Cc5nnn[nH]5)S(=O)(=O)c6ccc(cc6)C)F

Canonical_SMILES Fc1ccc(cc1)COc1cc(ccc1N(S(=O)(=O)c1ccc(cc1)C)Cc1[nH]nnn1)N(S(=O)(=O)c1ccc(cc1)C)Cc1[nH]nnn1

InChI 1/C31H29FN10O5S2/c1-21-3-12-26(13-4-21)48(43,44)41(18-30-33-37-38-34-30)25-11-16-28(29(17-25)47-20-23-7-9-24(32)10-8-23)42(19-31-35-39-40-36-31)49(45,46)27-14-5-22(2)6-15-27/h3-17H,18-20H2,1-2H3,(H,33,34,37,38)(H,35,36,39,40)/f/h33,35H

InChI_3D 1S/C31H29FN10O5S2/c1-21-3-12-26(13-4-21)48(43,44)41(18-30-33-37-38-34-30)25-11-16-28(29(17-25)47-20-23-7-9-24(32)10-8-23)42(19-31-35-39-40-36-31)49(45,46)27-14-5-22(2)6-15-27/h3-17H,18-20H2,1-2H3,(H,33,34,37,38)(H,35,36,39,40)

AuxInfo 1/1/N:27,28,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,30,31,29,16,17,18,22,19,23,24,20,21,25,26,47,32,38,33,39,34,36,35,37,40,41,42,43,44,45,46,48,49/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(33,34)(35,36)(37,38)(39,40)(43,44)(45,46)/F:27,28,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,30,31,29,16,17,18,22,19,23,24,20,21,25,26,47,38,32,39,33,36,34,37,35,40,41,42,43,44,45,46,48,49/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(43,44)(45,46)/CRV:48.6,49.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d7;d1;s2;d3;s4;d5;s6;;s3d4;s5d6;s1d2;s7d15;s8;s15d20;s9d10;s11d12;s13d14;;;s16;s17;s18;s25;s26;d25;d26;s32;s33;d34;d35;s25s36;s26s37;s19s30;s20s31;;;;;s21s29;s22;s23s40d42d43;s24s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s38;s39;/rC:-.8877,-3.1418,0;-1.4256,-4.7913,0;-3.4827,3.8723,0;-1.7858,4.2338,0;-9.0623,-1.1399,0;-9.6049,-2.7878,0;-4.154,-.2471,0;-4.8998,-.9133,0;.0679,-3.4534,0;-.4699,-5.1029,0;-3.2733,2.8891,0;-1.5764,3.2506,0;-8.1075,-1.4543,0;-8.6502,-3.1022,0;-2.9944,-1.5378,0;-2.7379,4.5396,0;-9.8061,-1.8082,0;-1.6296,-3.8123,0;-3.2024,-.5543,0;-4.6918,-1.8968,0;-3.7381,-2.214,0;.2817,-4.4355,0;-2.3191,2.5733,0;-7.8966,-2.437,0;;-5.5889,-5.0205,0;-2.9462,5.5177,0;-10.756,-1.4954,0;-2.5804,-3.5023,0;-.9512,.3086,0;-5.7929,-4.0416,0;.3065,-.9519,0;-6.2633,-5.759,0;1.308,-.9519,0;-5.7664,-6.6285,0;1.6198,0,0;-4.7852,-6.4269,0;.8073,.5909,0;-4.6753,-5.4283,0;-1.9024,.6172,0;-5.997,-3.0626,0;-3.0888,1.3869,0;-1.1327,1.8036,0;-6.634,-1.8,0;-7.2596,-3.6996,0;-3.5311,-3.1924,0;1.2325,-4.7455,0;-2.1107,1.5953,0;-6.9468,-2.7498,0;-.9919,-2.6527,0;-1.798,-5.125,0;-3.9581,4.0273,0;-1.4149,4.569,0;-9.165,-.6505,0;-9.9783,-3.1203,0;-4.2575,.2421,0;-5.375,-.7577,0;.4389,-3.1181,0;-.3679,-5.5924,0;-3.6457,2.5555,0;-1.1003,3.0977,0;-7.7356,-1.1201,0;-8.5496,-3.592,0;-2.5186,-1.6914,0;-2.4572,5.6218,0;-3.4353,5.4135,0;-3.0504,6.0067,0;-10.9124,-1.9703,0;-10.5996,-1.0205,0;-11.2309,-1.339,0;-2.7354,-3.9777,0;-2.4254,-3.027,0;-.7969,.7842,0;-1.1055,-.167,0;-6.2824,-4.1436,0;-5.3035,-3.9396,0;.8065,1.0909,0;-4.2416,-5.1795,0;

Duplicates CHEMBL5191463_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191463_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191463_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191463_t0.sdf

Formula	C₃₁H₂₉FN₁₀O₅S₂
MW	704.75
InChIKey	XAFFYBBGVPVCLK-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	2
HB_Acceptor	10
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.82
logP	6.0003
PSA	209.67
MR	175.786
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.51161
PM7_Total_Energy_ev	-8351.51427
PM7_Electronic_Energy_ev	-94224.61032
PM7_Dipole_Debye	1.85417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.72
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	560.45
PM7_COSMO_Volue_cubic_ang	803.3
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	9.72
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	3.452003064798599
OPENEYE_Name	~{N}-[3-[(4-fluorophenyl)methoxy]-4-[p-tolylsulfonyl(1~{H}-tetrazol-5-ylmethyl)amino]phenyl]-4-methyl-~{N}-(1~{H}-tetrazol-5-ylmethyl)benzenesulfonamide
SMILES	c1cc(ccc1COc2cc(ccc2N(Cc3nnn[nH]3)S(=O)(=O)c4ccc(cc4)C)N(Cc5nnn[nH]5)S(=O)(=O)c6ccc(cc6)C)F
Canonical_SMILES	Fc1ccc(cc1)COc1cc(ccc1N(S(=O)(=O)c1ccc(cc1)C)Cc1[nH]nnn1)N(S(=O)(=O)c1ccc(cc1)C)Cc1[nH]nnn1
InChI	1/C31H29FN10O5S2/c1-21-3-12-26(13-4-21)48(43,44)41(18-30-33-37-38-34-30)25-11-16-28(29(17-25)47-20-23-7-9-24(32)10-8-23)42(19-31-35-39-40-36-31)49(45,46)27-14-5-22(2)6-15-27/h3-17H,18-20H2,1-2H3,(H,33,34,37,38)(H,35,36,39,40)/f/h33,35H
InChI_3D	1S/C31H29FN10O5S2/c1-21-3-12-26(13-4-21)48(43,44)41(18-30-33-37-38-34-30)25-11-16-28(29(17-25)47-20-23-7-9-24(32)10-8-23)42(19-31-35-39-40-36-31)49(45,46)27-14-5-22(2)6-15-27/h3-17H,18-20H2,1-2H3,(H,33,34,37,38)(H,35,36,39,40)
AuxInfo	1/1/N:27,28,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,30,31,29,16,17,18,22,19,23,24,20,21,25,26,47,32,38,33,39,34,36,35,37,40,41,42,43,44,45,46,48,49/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(33,34)(35,36)(37,38)(39,40)(43,44)(45,46)/F:27,28,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,30,31,29,16,17,18,22,19,23,24,20,21,25,26,47,38,32,39,33,36,34,37,35,40,41,42,43,44,45,46,48,49/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(43,44)(45,46)/CRV:48.6,49.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d7;d1;s2;d3;s4;d5;s6;;s3d4;s5d6;s1d2;s7d15;s8;s15d20;s9d10;s11d12;s13d14;;;s16;s17;s18;s25;s26;d25;d26;s32;s33;d34;d35;s25s36;s26s37;s19s30;s20s31;;;;;s21s29;s22;s23s40d42d43;s24s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s38;s39;/rC:-.8877,-3.1418,0;-1.4256,-4.7913,0;-3.4827,3.8723,0;-1.7858,4.2338,0;-9.0623,-1.1399,0;-9.6049,-2.7878,0;-4.154,-.2471,0;-4.8998,-.9133,0;.0679,-3.4534,0;-.4699,-5.1029,0;-3.2733,2.8891,0;-1.5764,3.2506,0;-8.1075,-1.4543,0;-8.6502,-3.1022,0;-2.9944,-1.5378,0;-2.7379,4.5396,0;-9.8061,-1.8082,0;-1.6296,-3.8123,0;-3.2024,-.5543,0;-4.6918,-1.8968,0;-3.7381,-2.214,0;.2817,-4.4355,0;-2.3191,2.5733,0;-7.8966,-2.437,0;;-5.5889,-5.0205,0;-2.9462,5.5177,0;-10.756,-1.4954,0;-2.5804,-3.5023,0;-.9512,.3086,0;-5.7929,-4.0416,0;.3065,-.9519,0;-6.2633,-5.759,0;1.308,-.9519,0;-5.7664,-6.6285,0;1.6198,0,0;-4.7852,-6.4269,0;.8073,.5909,0;-4.6753,-5.4283,0;-1.9024,.6172,0;-5.997,-3.0626,0;-3.0888,1.3869,0;-1.1327,1.8036,0;-6.634,-1.8,0;-7.2596,-3.6996,0;-3.5311,-3.1924,0;1.2325,-4.7455,0;-2.1107,1.5953,0;-6.9468,-2.7498,0;-.9919,-2.6527,0;-1.798,-5.125,0;-3.9581,4.0273,0;-1.4149,4.569,0;-9.165,-.6505,0;-9.9783,-3.1203,0;-4.2575,.2421,0;-5.375,-.7577,0;.4389,-3.1181,0;-.3679,-5.5924,0;-3.6457,2.5555,0;-1.1003,3.0977,0;-7.7356,-1.1201,0;-8.5496,-3.592,0;-2.5186,-1.6914,0;-2.4572,5.6218,0;-3.4353,5.4135,0;-3.0504,6.0067,0;-10.9124,-1.9703,0;-10.5996,-1.0205,0;-11.2309,-1.339,0;-2.7354,-3.9777,0;-2.4254,-3.027,0;-.7969,.7842,0;-1.1055,-.167,0;-6.2824,-4.1436,0;-5.3035,-3.9396,0;.8065,1.0909,0;-4.2416,-5.1795,0;
Duplicates	CHEMBL5191463_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191463_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191463_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191463_t0.sdf