CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05721_p0 (5548)

Formula C₁₇H₁₇ClN₆O₂

MW 372.81

InChIKey JCYLWUVDHLVGER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.1608

PSA 80.29

MR 99.1995

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.07667

PM7_Total_Energy_ev -4288.97948

PM7_Electronic_Energy_ev -33723.37831

PM7_Dipole_Debye 4.30248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 360.19

PM7_COSMO_Volue_cubic_ang 410.44

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.450349245609696

OPENEYE_Name 7-chloro-3-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-6-one

SMILES c1cc-2c(c(c1)Cl)C(=O)N(Cc3n2cnc3c4nc(on4)CN(C)C)C

Canonical_SMILES CN(Cc1onc(n1)c1ncn2c1CN(C)C(=O)c1c2cccc1Cl)C

InChI 1/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3

InChI_3D 1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3

AuxInfo 1/0/N:15,16,14,1,3,2,13,17,4,7,6,9,11,5,8,10,12,26,18,19,20,23,22,21,24,25/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;;d8;s8;;s5;s9;;;;s11;d4s8;s10d11;d10;s4s6s9;s12s13s14;s15s16s17;d12;s11s20;s7;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:3.7171,-3.6028,0;2.8442,-3.1148,0;4.5761,-3.091,0;1.0849,-2.3492,0;3.6896,-1.603,0;2.8305,-2.1149,0;4.5624,-2.091,0;.5868,-.8097,0;1.5868,-.8109,0;;-1.308,.9518,0;3.825,-.6122,0;2.1387,.023,0;3.4873,1.0472,0;-3.4187,2.5471,0;-3.9532,.8996,0;-2.2592,1.2604,0;.2766,-1.7604,0;-1.0015,0,0;.3118,.9518,0;1.8947,-1.7624,0;3.1348,.1114,0;-3.2104,1.5691,0;4.7764,-.3043,0;-.5007,1.5426,0;5.4214,-1.5792,0;3.7239,-4.1028,0;2.4147,-3.3707,0;5.0125,-3.335,0;1.0843,-2.8492,0;2.2064,.5184,0;1.6708,.1992,0;3.0194,1.2235,0;3.6636,1.5151,0;3.9552,.871,0;-2.9296,2.6513,0;-3.9077,2.443,0;-3.5228,3.0361,0;-4.288,1.2711,0;-3.6185,.5282,0;-4.3247,.5649,0;-2.4135,.7848,0;-2.1049,1.736,0;

Duplicates DB05721_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p0.sdf

Formula	C₁₇H₁₇ClN₆O₂
MW	372.81
InChIKey	JCYLWUVDHLVGER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.1608
PSA	80.29
MR	99.1995
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.07667
PM7_Total_Energy_ev	-4288.97948
PM7_Electronic_Energy_ev	-33723.37831
PM7_Dipole_Debye	4.30248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	360.19
PM7_COSMO_Volue_cubic_ang	410.44
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.450349245609696
OPENEYE_Name	7-chloro-3-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILES	c1cc-2c(c(c1)Cl)C(=O)N(Cc3n2cnc3c4nc(on4)CN(C)C)C
Canonical_SMILES	CN(Cc1onc(n1)c1ncn2c1CN(C)C(=O)c1c2cccc1Cl)C
InChI	1/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3
InChI_3D	1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3
AuxInfo	1/0/N:15,16,14,1,3,2,13,17,4,7,6,9,11,5,8,10,12,26,18,19,20,23,22,21,24,25/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;;d8;s8;;s5;s9;;;;s11;d4s8;s10d11;d10;s4s6s9;s12s13s14;s15s16s17;d12;s11s20;s7;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:3.7171,-3.6028,0;2.8442,-3.1148,0;4.5761,-3.091,0;1.0849,-2.3492,0;3.6896,-1.603,0;2.8305,-2.1149,0;4.5624,-2.091,0;.5868,-.8097,0;1.5868,-.8109,0;;-1.308,.9518,0;3.825,-.6122,0;2.1387,.023,0;3.4873,1.0472,0;-3.4187,2.5471,0;-3.9532,.8996,0;-2.2592,1.2604,0;.2766,-1.7604,0;-1.0015,0,0;.3118,.9518,0;1.8947,-1.7624,0;3.1348,.1114,0;-3.2104,1.5691,0;4.7764,-.3043,0;-.5007,1.5426,0;5.4214,-1.5792,0;3.7239,-4.1028,0;2.4147,-3.3707,0;5.0125,-3.335,0;1.0843,-2.8492,0;2.2064,.5184,0;1.6708,.1992,0;3.0194,1.2235,0;3.6636,1.5151,0;3.9552,.871,0;-2.9296,2.6513,0;-3.9077,2.443,0;-3.5228,3.0361,0;-4.288,1.2711,0;-3.6185,.5282,0;-4.3247,.5649,0;-2.4135,.7848,0;-2.1049,1.736,0;
Duplicates	DB05721_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p0.sdf