CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100059_s0_p7_t0 (63)

Formula C₂₉H₂₇FN₅O₃S

MW 544.62

InChIKey JKDGRXBQBRHVDT-WYLLCPQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 7.9142

PSA 147.72

MR 152.803

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.80412

PM7_Total_Energy_ev -6377.68845

PM7_Electronic_Energy_ev -63355.36866

PM7_Dipole_Debye 8.30581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.155

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 488.63

PM7_COSMO_Volue_cubic_ang 623.66

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 11.155

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -7.558

PM7_Electronigativity_ev 7.558

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 7.940417570197387

OPENEYE_Name [[3-[(~{E})-2-fluoro-1-methyl-3-oxo-3-[4-(2-sulfamoylphenyl)anilino]prop-1-enyl]phenyl]-(2-phenylhydrazino)methylene]ammonium

SMILES c1ccc(cc1)NNC(=[NH2+])c2cccc(c2)C(=C(C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)F)C

Canonical_SMILES F/C(=C(/c1cccc(c1)C(=[NH2])NNc1ccccc1)C)/C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C29H26FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34H,1H3,(H2,31,35)(H,33,36)(H2,32,37,38)/p+1/fC29H27FN5O3S/h33,35H,31-32H2/q+1

InChI_3D 1S/C29H27FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34-35H,31H2,1H3,(H,33,36)(H2,32,37,38)/b27-19+

AuxInfo 1/1/N:29,1,3,4,2,5,6,10,11,12,13,7,16,8,9,14,15,17,25,18,20,21,22,23,19,24,27,26,28,38,30,31,32,33,34,35,36,37,39/E:(3,4)(10,11)(14,15)(16,17)(37,38)/F:m/E:m/CRV:39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;;d6;s6;s3;d4;d8;s9;s5;;s8d9;d7s18;s10d17;d11s17;s14d15;d12s13;d16s19;s20;s21;w25;s27;s25;d26;;s22s28;s23;s26s33;d28;;;s27;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s31;s31;s32;s33;s34;s30;/rC:;-9.9911,.0266,0;-.8675,.4975,0;.8675,.4975,0;-9.9984,-.9734,0;-1.526,6.8931,0;-9.1243,.5253,0;-5.8753,.3879,0;-6.7406,1.8917,0;-2.3906,6.3906,0;-.6555,6.3905,0;-.8675,1.5027,0;.8675,1.5027,0;-5.004,.8892,0;-5.8693,2.393,0;-9.1301,-1.4798,0;-1.523,4.888,0;-6.7391,.8917,0;-8.256,.0189,0;-2.3935,5.3906,0;-.6495,5.3854,0;-4.9966,1.8943,0;0,2.0104,0;-8.2545,-.9863,0;-3.2602,4.8918,0;.866,4.5104,0;-3.2617,3.8918,0;-4.1284,3.3931,0;-4.1255,5.3931,0;1.7321,5.0104,0;-6.5268,-1.9939,0;-4.1299,2.3931,0;0,3.0104,0;.866,3.5104,0;-4.9937,3.8943,0;-7.8944,-2.3539,0;-6.8868,-.6263,0;-2.3964,3.3906,0;-7.3906,-1.4901,0;0,-.5,0;-10.423,.2785,0;-1.3001,.2469,0;1.3001,.2469,0;-10.4328,-1.2209,0;-1.5267,7.3931,0;-9.1228,1.0253,0;-5.8767,-.1121,0;-7.1736,2.1417,0;-2.8236,6.6406,0;-.2232,6.6418,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5721,.6373,0;-5.8701,2.893,0;-9.1337,-1.9798,0;-1.5244,4.388,0;-3.8749,5.8257,0;-4.3762,4.9604,0;-4.5582,5.6437,0;2.1651,4.7604,0;-6.529,-2.4939,0;-6.0927,-1.7458,0;-3.6972,2.1425,0;-.433,3.2604,0;1.299,3.2604,0;1.7321,5.5104,0;

Duplicates CHEMBL100059_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p7_t0.sdf

Formula	C₂₉H₂₇FN₅O₃S
MW	544.62
InChIKey	JKDGRXBQBRHVDT-WYLLCPQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	7.9142
PSA	147.72
MR	152.803
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.80412
PM7_Total_Energy_ev	-6377.68845
PM7_Electronic_Energy_ev	-63355.36866
PM7_Dipole_Debye	8.30581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.155
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	488.63
PM7_COSMO_Volue_cubic_ang	623.66
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	11.155
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-7.558
PM7_Electronigativity_ev	7.558
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	7.940417570197387
OPENEYE_Name	[[3-[(~{E})-2-fluoro-1-methyl-3-oxo-3-[4-(2-sulfamoylphenyl)anilino]prop-1-enyl]phenyl]-(2-phenylhydrazino)methylene]ammonium
SMILES	c1ccc(cc1)NNC(=[NH2+])c2cccc(c2)C(=C(C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)F)C
Canonical_SMILES	F/C(=C(/c1cccc(c1)C(=[NH2])NNc1ccccc1)C)/C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C29H26FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34H,1H3,(H2,31,35)(H,33,36)(H2,32,37,38)/p+1/fC29H27FN5O3S/h33,35H,31-32H2/q+1
InChI_3D	1S/C29H27FN5O3S/c1-19(21-8-7-9-22(18-21)28(31)35-34-24-10-3-2-4-11-24)27(30)29(36)33-23-16-14-20(15-17-23)25-12-5-6-13-26(25)39(32,37)38/h2-18,34-35H,31H2,1H3,(H,33,36)(H2,32,37,38)/b27-19+
AuxInfo	1/1/N:29,1,3,4,2,5,6,10,11,12,13,7,16,8,9,14,15,17,25,18,20,21,22,23,19,24,27,26,28,38,30,31,32,33,34,35,36,37,39/E:(3,4)(10,11)(14,15)(16,17)(37,38)/F:m/E:m/CRV:39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;;d6;s6;s3;d4;d8;s9;s5;;s8d9;d7s18;s10d17;d11s17;s14d15;d12s13;d16s19;s20;s21;w25;s27;s25;d26;;s22s28;s23;s26s33;d28;;;s27;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s31;s31;s32;s33;s34;s30;/rC:;-9.9911,.0266,0;-.8675,.4975,0;.8675,.4975,0;-9.9984,-.9734,0;-1.526,6.8931,0;-9.1243,.5253,0;-5.8753,.3879,0;-6.7406,1.8917,0;-2.3906,6.3906,0;-.6555,6.3905,0;-.8675,1.5027,0;.8675,1.5027,0;-5.004,.8892,0;-5.8693,2.393,0;-9.1301,-1.4798,0;-1.523,4.888,0;-6.7391,.8917,0;-8.256,.0189,0;-2.3935,5.3906,0;-.6495,5.3854,0;-4.9966,1.8943,0;0,2.0104,0;-8.2545,-.9863,0;-3.2602,4.8918,0;.866,4.5104,0;-3.2617,3.8918,0;-4.1284,3.3931,0;-4.1255,5.3931,0;1.7321,5.0104,0;-6.5268,-1.9939,0;-4.1299,2.3931,0;0,3.0104,0;.866,3.5104,0;-4.9937,3.8943,0;-7.8944,-2.3539,0;-6.8868,-.6263,0;-2.3964,3.3906,0;-7.3906,-1.4901,0;0,-.5,0;-10.423,.2785,0;-1.3001,.2469,0;1.3001,.2469,0;-10.4328,-1.2209,0;-1.5267,7.3931,0;-9.1228,1.0253,0;-5.8767,-.1121,0;-7.1736,2.1417,0;-2.8236,6.6406,0;-.2232,6.6418,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5721,.6373,0;-5.8701,2.893,0;-9.1337,-1.9798,0;-1.5244,4.388,0;-3.8749,5.8257,0;-4.3762,4.9604,0;-4.5582,5.6437,0;2.1651,4.7604,0;-6.529,-2.4939,0;-6.0927,-1.7458,0;-3.6972,2.1425,0;-.433,3.2604,0;1.299,3.2604,0;1.7321,5.5104,0;
Duplicates	CHEMBL100059_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100059_s0_p7_t0.sdf