CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107061 (7502)

Formula C₂₁H₂₁N₃O₅S

MW 427.47

InChIKey UCMHGBCESZOZPQ-FHGMOFAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 4.0915

PSA 132.03

MR 117.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.55392

PM7_Total_Energy_ev -5073.60348

PM7_Electronic_Energy_ev -41275.16718

PM7_Dipole_Debye 1.52071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 416.83

PM7_COSMO_Volue_cubic_ang 473.96

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 3.0802200878155874

OPENEYE_Name (3~{Z})-3-[[1-(3-hydroxypropyl)-5-methoxy-indol-3-yl]methylene]-2-oxo-indoline-5-sulfonamide

SMILES c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CCCO)OC

Canonical_SMILES OCCCn1cc(c2c1ccc(c2)OC)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N

InChI 1/C21H21N3O5S/c1-29-14-3-6-20-16(10-14)13(12-24(20)7-2-8-25)9-18-17-11-15(30(22,27)28)4-5-19(17)23-21(18)26/h3-6,9-12,25H,2,7-8H2,1H3,(H,23,26)(H2,22,27,28)/f/h23H,22H2

InChI_3D 1S/C21H21N3O5S/c1-29-14-3-6-20-16(10-14)13(12-24(20)7-2-8-25)9-18-17-11-15(30(22,27)28)4-5-19(17)23-21(18)26/h3-6,9-12,25H,2,7-8H2,1H3,(H,23,26)(H2,22,27,28)/b18-9-

AuxInfo 1/1/N:18,19,3,4,2,1,20,21,17,5,6,7,10,13,14,8,9,15,12,11,16,24,23,22,28,25,26,27,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;s19;s19;s7s11s20;s12s16;;d16;;;s21;s13s18;s14s24d26d27;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;s28;/rC:.868,1.5138,0;6.2196,-3.8099,0;0,1.0058,0;5.805,-4.7262,0;.868,-.4978,0;4.219,-4.02,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.6938,-.3125,0;1.736,1.0058,0;5.6238,-2.9997,0;;4.8047,-4.8313,0;4.2126,-2.1848,0;4.9612,-1.511,0;3.2345,-1.9769,0;-.8639,-1.5013,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.4837,-5.336,0;5.3095,-6.1523,0;3.9298,5.1211,0;-.8653,-.5013,0;4.3966,-5.7442,0;.868,2.0138,0;6.7169,-3.7577,0;-.4337,1.2545,0;6.0977,-5.1316,0;.8677,-.9978,0;3.7218,-4.0725,0;3.7858,.5023,0;2.8999,-2.3484,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;3.5953,5.4927,0;

Duplicates CHEMBL107061

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107061.sdf

Formula	C₂₁H₂₁N₃O₅S
MW	427.47
InChIKey	UCMHGBCESZOZPQ-FHGMOFAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	4.0915
PSA	132.03
MR	117.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.55392
PM7_Total_Energy_ev	-5073.60348
PM7_Electronic_Energy_ev	-41275.16718
PM7_Dipole_Debye	1.52071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	416.83
PM7_COSMO_Volue_cubic_ang	473.96
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	3.0802200878155874
OPENEYE_Name	(3~{Z})-3-[[1-(3-hydroxypropyl)-5-methoxy-indol-3-yl]methylene]-2-oxo-indoline-5-sulfonamide
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CCCO)OC
Canonical_SMILES	OCCCn1cc(c2c1ccc(c2)OC)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N
InChI	1/C21H21N3O5S/c1-29-14-3-6-20-16(10-14)13(12-24(20)7-2-8-25)9-18-17-11-15(30(22,27)28)4-5-19(17)23-21(18)26/h3-6,9-12,25H,2,7-8H2,1H3,(H,23,26)(H2,22,27,28)/f/h23H,22H2
InChI_3D	1S/C21H21N3O5S/c1-29-14-3-6-20-16(10-14)13(12-24(20)7-2-8-25)9-18-17-11-15(30(22,27)28)4-5-19(17)23-21(18)26/h3-6,9-12,25H,2,7-8H2,1H3,(H,23,26)(H2,22,27,28)/b18-9-
AuxInfo	1/1/N:18,19,3,4,2,1,20,21,17,5,6,7,10,13,14,8,9,15,12,11,16,24,23,22,28,25,26,27,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;s19;s19;s7s11s20;s12s16;;d16;;;s21;s13s18;s14s24d26d27;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;s28;/rC:.868,1.5138,0;6.2196,-3.8099,0;0,1.0058,0;5.805,-4.7262,0;.868,-.4978,0;4.219,-4.02,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.6938,-.3125,0;1.736,1.0058,0;5.6238,-2.9997,0;;4.8047,-4.8313,0;4.2126,-2.1848,0;4.9612,-1.511,0;3.2345,-1.9769,0;-.8639,-1.5013,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.4837,-5.336,0;5.3095,-6.1523,0;3.9298,5.1211,0;-.8653,-.5013,0;4.3966,-5.7442,0;.868,2.0138,0;6.7169,-3.7577,0;-.4337,1.2545,0;6.0977,-5.1316,0;.8677,-.9978,0;3.7218,-4.0725,0;3.7858,.5023,0;2.8999,-2.3484,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;3.5953,5.4927,0;
Duplicates	CHEMBL107061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107061.sdf