CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194275_t0 (2536878)

Formula C₂₄H₂₆N₄O₃

MW 418.49

InChIKey HYTWRLGUAQSZBP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.1076

PSA 96.25

MR 121.767

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.98301

PM7_Total_Energy_ev -4928.09863

PM7_Electronic_Energy_ev -39929.2666

PM7_Dipole_Debye 3.61385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 442.01

PM7_COSMO_Volue_cubic_ang 497.24

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 2.9290552814857804

OPENEYE_Name (~{E})-3-[4-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-2-yl)amino]methyl]phenyl]prop-2-enehydroxamic acid

SMILES c1cc(ccc1C=CC(=O)NO)CNc2ccc3c(c2)c(=O)n4c(n3)CCCCCC4

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)CNc1ccc2c(c1)c(=O)n1c(n2)CCCCCC1

InChI 1/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-13,15,25,31H,1-5,14,16H2,(H,27,29)/f/h27H

InChI_3D 1S/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-13,15,25,31H,1-5,14,16H2,(H,27,29)/b13-10+

AuxInfo 1/1/N:20,21,19,22,18,1,2,3,4,15,6,5,16,23,7,24,9,10,12,8,11,14,17,13,27,25,28,26,30,29,31/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s9;w15;s16;s14;s18;s19;s20;s21;s22;s10;s11d14;s13s14s23;s12s24;s17;d13;d17;s28;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,6.0104,0;.866,5.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;;0,2.0104,0;2.5981,5.5104,0;.866,4.5104,0;3.4641,4.0104,0;4.3301,5.5104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;5.0372,6.2175,0;6.0372,6.2175,0;6.7443,5.5104,0;6.7443,4.5104,0;6.0372,3.8033,0;5.0372,3.8033,0;0,3.0104,0;3.4641,6.0104,0;4.3301,4.5104,0;0,4.0104,0;1.7321,-3,0;3.4641,3.0104,0;0,-3,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,6.5104,0;.433,5.7604,0;1.7321,3.5104,0;-.433,-1.25,0;1.299,-1.25,0;4.6042,6.4675,0;5.1666,6.7005,0;5.9078,6.7005,0;6.4702,6.4675,0;6.9943,5.9434,0;7.2273,5.381,0;7.2273,4.6398,0;6.9943,4.0774,0;6.4702,3.5533,0;5.9078,3.3203,0;5.1666,3.3203,0;4.6042,3.5533,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;2.1651,-2.75,0;2.1651,-4.25,0;

Duplicates CHEMBL5194275_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t0.sdf

Formula	C₂₄H₂₆N₄O₃
MW	418.49
InChIKey	HYTWRLGUAQSZBP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.1076
PSA	96.25
MR	121.767
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.98301
PM7_Total_Energy_ev	-4928.09863
PM7_Electronic_Energy_ev	-39929.2666
PM7_Dipole_Debye	3.61385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	442.01
PM7_COSMO_Volue_cubic_ang	497.24
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	2.9290552814857804
OPENEYE_Name	(~{E})-3-[4-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-2-yl)amino]methyl]phenyl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1C=CC(=O)NO)CNc2ccc3c(c2)c(=O)n4c(n3)CCCCCC4
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)CNc1ccc2c(c1)c(=O)n1c(n2)CCCCCC1
InChI	1/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-13,15,25,31H,1-5,14,16H2,(H,27,29)/f/h27H
InChI_3D	1S/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-13,15,25,31H,1-5,14,16H2,(H,27,29)/b13-10+
AuxInfo	1/1/N:20,21,19,22,18,1,2,3,4,15,6,5,16,23,7,24,9,10,12,8,11,14,17,13,27,25,28,26,30,29,31/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s9;w15;s16;s14;s18;s19;s20;s21;s22;s10;s11d14;s13s14s23;s12s24;s17;d13;d17;s28;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,6.0104,0;.866,5.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;;0,2.0104,0;2.5981,5.5104,0;.866,4.5104,0;3.4641,4.0104,0;4.3301,5.5104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;5.0372,6.2175,0;6.0372,6.2175,0;6.7443,5.5104,0;6.7443,4.5104,0;6.0372,3.8033,0;5.0372,3.8033,0;0,3.0104,0;3.4641,6.0104,0;4.3301,4.5104,0;0,4.0104,0;1.7321,-3,0;3.4641,3.0104,0;0,-3,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,6.5104,0;.433,5.7604,0;1.7321,3.5104,0;-.433,-1.25,0;1.299,-1.25,0;4.6042,6.4675,0;5.1666,6.7005,0;5.9078,6.7005,0;6.4702,6.4675,0;6.9943,5.9434,0;7.2273,5.381,0;7.2273,4.6398,0;6.9943,4.0774,0;6.4702,3.5533,0;5.9078,3.3203,0;5.1666,3.3203,0;4.6042,3.5533,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;2.1651,-2.75,0;2.1651,-4.25,0;
Duplicates	CHEMBL5194275_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t0.sdf