CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05721_p7 (5549)

Formula C₁₇H₁₈ClN₆O₂

MW 373.82

InChIKey JCYLWUVDHLVGER-ZUDICVAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 0.7437

PSA 81.49

MR 100.457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.51261

PM7_Total_Energy_ev -4295.65882

PM7_Electronic_Energy_ev -34378.04814

PM7_Dipole_Debye 22.4674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.649

PM7_LUMO_Energy_ev -4.693

PM7_COSMO_Area_square_ang 359.84

PM7_COSMO_Volue_cubic_ang 421.33

PM7_Electron_Affinity_ev 4.693

PM7_Ionization_Energy_ev 11.649

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -8.171

PM7_Electronigativity_ev 8.171

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 9.598223260494537

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

SMILES c1cc-2c(c(c1)Cl)C(=O)N(Cc3n2cnc3c4nc(on4)C[NH+](C)C)C

Canonical_SMILES C[NH+](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/p+1/fC17H18ClN6O2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.519,.6179,0;-4.1616,1.8777,0;-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;-3.0434,.4636,0;-3.9946,.7722,0;-3.6733,.1423,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-4.6371,2.032,0;-2.4135,.7848,0;-2.1049,1.736,0;-3.0561,2.0446,0;

Duplicates DB05721_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p7.sdf

Formula	C₁₇H₁₈ClN₆O₂
MW	373.82
InChIKey	JCYLWUVDHLVGER-ZUDICVAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	0.7437
PSA	81.49
MR	100.457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.51261
PM7_Total_Energy_ev	-4295.65882
PM7_Electronic_Energy_ev	-34378.04814
PM7_Dipole_Debye	22.4674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.649
PM7_LUMO_Energy_ev	-4.693
PM7_COSMO_Area_square_ang	359.84
PM7_COSMO_Volue_cubic_ang	421.33
PM7_Electron_Affinity_ev	4.693
PM7_Ionization_Energy_ev	11.649
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-8.171
PM7_Electronigativity_ev	8.171
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	9.598223260494537
OPENEYE_Name	[3-(7-chloro-5-methyl-6-oxo-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazol-5-yl]methyl-dimethyl-ammonium
SMILES	c1cc-2c(c(c1)Cl)C(=O)N(Cc3n2cnc3c4nc(on4)C[NH+](C)C)C
Canonical_SMILES	C[NH+](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/p+1/fC17H18ClN6O2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.519,.6179,0;-4.1616,1.8777,0;-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;-3.0434,.4636,0;-3.9946,.7722,0;-3.6733,.1423,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-4.6371,2.032,0;-2.4135,.7848,0;-2.1049,1.736,0;-3.0561,2.0446,0;
Duplicates	DB05721_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05721_p7.sdf