CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192657_t0 (106221)

Formula C₁₇H₁₃ClN₄O

MW 324.77

InChIKey ZURUZYHEEMDQBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 2.1996

PSA 63.3

MR 91.8128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.63485

PM7_Total_Energy_ev -3568.26129

PM7_Electronic_Energy_ev -26765.36365

PM7_Dipole_Debye 4.82811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 311.94

PM7_COSMO_Volue_cubic_ang 360.84

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -5.5715

PM7_Electronigativity_ev 5.5715

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 3.636126537425325

OPENEYE_Name (8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol

SMILES c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)CO

Canonical_SMILES OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl

InChI 1/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

InChI_3D 1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,16,17,9,12,10,11,13,14,15,23,20,18,19,21,22/E:(2,3)(4,5)/rA:36nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;d15s16;s11s13s14;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s22;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.8403,3.9655,0;-.733,-.6802,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.042,3.1828,0;.2648,4.1346,0;-1.2111,3.6301,0;

Duplicates ChEBI192657_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t0.sdf

Formula	C₁₇H₁₃ClN₄O
MW	324.77
InChIKey	ZURUZYHEEMDQBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	2.1996
PSA	63.3
MR	91.8128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.63485
PM7_Total_Energy_ev	-3568.26129
PM7_Electronic_Energy_ev	-26765.36365
PM7_Dipole_Debye	4.82811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	311.94
PM7_COSMO_Volue_cubic_ang	360.84
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-5.5715
PM7_Electronigativity_ev	5.5715
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	3.636126537425325
OPENEYE_Name	(8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
SMILES	c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)CO
Canonical_SMILES	OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl
InChI	1/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
InChI_3D	1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,16,17,9,12,10,11,13,14,15,23,20,18,19,21,22/E:(2,3)(4,5)/rA:36nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;d15s16;s11s13s14;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s22;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.8403,3.9655,0;-.733,-.6802,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.042,3.1828,0;.2648,4.1346,0;-1.2111,3.6301,0;
Duplicates	ChEBI192657_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t0.sdf