CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191133_t1 (2533423)

Formula C₂₂H₂₂N₄O₅S

MW 454.5

InChIKey AIYZNBHBNHRBRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.3031

PSA 135.94

MR 121.17

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.47404

PM7_Total_Energy_ev -5395.08335

PM7_Electronic_Energy_ev -48286.14348

PM7_Dipole_Debye 6.27822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -1.962

PM7_COSMO_Area_square_ang 398.71

PM7_COSMO_Volue_cubic_ang 517.58

PM7_Electron_Affinity_ev 1.962

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 4.30740342239361

OPENEYE_Name ~{N}-oxo-3-[3-[(12-oxo-7,8,9,10-tetrahydro-6~{H}-azepino[2,1-b]quinazolin-2-yl)sulfamoyl]phenyl]propanamide

SMILES c1cc(cc(c1)S(=O)(=O)Nc2ccc3c(c2)c(=O)n4c(n3)CCCCC4)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1cccc(c1)S(=O)(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1

InChI 1/C22H22N4O5S/c27-21(24-29)11-8-15-5-4-6-17(13-15)32(30,31)25-16-9-10-19-18(14-16)22(28)26-12-3-1-2-7-20(26)23-19/h4-6,9-10,13-14,25H,1-3,7-8,11-12H2

InChI_3D 1S/C22H22N4O5S/c27-21(24-29)11-8-15-5-4-6-17(13-15)32(30,31)25-16-9-10-19-18(14-16)22(28)26-12-3-1-2-7-20(26)23-19/h4-6,9-10,13-14,25H,1-3,7-8,11-12H2

AuxInfo 1/0/N:20,19,21,1,2,5,18,15,4,3,16,22,7,6,9,11,12,8,10,14,17,13,23,26,25,24,28,27,31,29,30,32/E:(30,31)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d8;s4d6;d5s7;s8;;s9;s15;s16;s14;s18;s19;s20;s21;s10d14;s13s14s22;s11;s17;d13;d17;;;d26;s12s25d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;;2.3816,6.3854,0;1.5155,5.8854,0;-.8675,1.5027,0;2.3816,4.3854,0;.8675,1.5027,0;3.2476,4.8854,0;.8675,.4975,0;3.2476,5.8854,0;1.5155,4.8854,0;0,2.0104,0;4.1136,4.3854,0;4.9796,5.8854,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;5.7615,6.5089,0;6.7364,6.2864,0;7.1703,5.3854,0;6.7364,4.4844,0;5.7615,4.2619,0;4.1136,6.3854,0;4.9796,4.8854,0;0,4.0104,0;4.3301,-.5075,0;4.1136,3.3854,0;3.4619,-2.0063,0;-1,3.0104,0;1,3.0104,0;5.1954,-1.0088,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.3816,6.8854,0;1.0825,6.1354,0;-1.3012,1.7514,0;2.3816,3.8854,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;5.3706,6.8206,0;5.9784,6.9594,0;6.7364,6.7864,0;7.2239,6.3976,0;7.5612,5.6971,0;7.5612,5.0737,0;7.2239,4.3732,0;6.7364,3.9844,0;5.9784,3.8114,0;5.3706,3.9502,0;-.433,4.2604,0;

Duplicates CHEMBL5191133_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191133_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191133_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191133_t1.sdf

Formula	C₂₂H₂₂N₄O₅S
MW	454.5
InChIKey	AIYZNBHBNHRBRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.3031
PSA	135.94
MR	121.17
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.47404
PM7_Total_Energy_ev	-5395.08335
PM7_Electronic_Energy_ev	-48286.14348
PM7_Dipole_Debye	6.27822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-1.962
PM7_COSMO_Area_square_ang	398.71
PM7_COSMO_Volue_cubic_ang	517.58
PM7_Electron_Affinity_ev	1.962
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	4.30740342239361
OPENEYE_Name	~{N}-oxo-3-[3-[(12-oxo-7,8,9,10-tetrahydro-6~{H}-azepino[2,1-b]quinazolin-2-yl)sulfamoyl]phenyl]propanamide
SMILES	c1cc(cc(c1)S(=O)(=O)Nc2ccc3c(c2)c(=O)n4c(n3)CCCCC4)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1cccc(c1)S(=O)(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
InChI	1/C22H22N4O5S/c27-21(24-29)11-8-15-5-4-6-17(13-15)32(30,31)25-16-9-10-19-18(14-16)22(28)26-12-3-1-2-7-20(26)23-19/h4-6,9-10,13-14,25H,1-3,7-8,11-12H2
InChI_3D	1S/C22H22N4O5S/c27-21(24-29)11-8-15-5-4-6-17(13-15)32(30,31)25-16-9-10-19-18(14-16)22(28)26-12-3-1-2-7-20(26)23-19/h4-6,9-10,13-14,25H,1-3,7-8,11-12H2
AuxInfo	1/0/N:20,19,21,1,2,5,18,15,4,3,16,22,7,6,9,11,12,8,10,14,17,13,23,26,25,24,28,27,31,29,30,32/E:(30,31)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d8;s4d6;d5s7;s8;;s9;s15;s16;s14;s18;s19;s20;s21;s10d14;s13s14s22;s11;s17;d13;d17;;;d26;s12s25d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;;2.3816,6.3854,0;1.5155,5.8854,0;-.8675,1.5027,0;2.3816,4.3854,0;.8675,1.5027,0;3.2476,4.8854,0;.8675,.4975,0;3.2476,5.8854,0;1.5155,4.8854,0;0,2.0104,0;4.1136,4.3854,0;4.9796,5.8854,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;5.7615,6.5089,0;6.7364,6.2864,0;7.1703,5.3854,0;6.7364,4.4844,0;5.7615,4.2619,0;4.1136,6.3854,0;4.9796,4.8854,0;0,4.0104,0;4.3301,-.5075,0;4.1136,3.3854,0;3.4619,-2.0063,0;-1,3.0104,0;1,3.0104,0;5.1954,-1.0088,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.3816,6.8854,0;1.0825,6.1354,0;-1.3012,1.7514,0;2.3816,3.8854,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;5.3706,6.8206,0;5.9784,6.9594,0;6.7364,6.7864,0;7.2239,6.3976,0;7.5612,5.6971,0;7.5612,5.0737,0;7.2239,4.3732,0;6.7364,3.9844,0;5.9784,3.8114,0;5.3706,3.9502,0;-.433,4.2604,0;
Duplicates	CHEMBL5191133_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191133_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191133_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191133_t1.sdf