CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14718_t1 (11985)

Formula C₁₆H₁₂BrN₅

MW 354.21

InChIKey INMVRLAPGLDEFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.6907

PSA 55.96

MR 91.136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.39249

PM7_Total_Energy_ev -3278.08333

PM7_Electronic_Energy_ev -24811.05136

PM7_Dipole_Debye 4.59237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 300.97

PM7_COSMO_Volue_cubic_ang 351.93

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.32

PM7_Electronigativity_ev 5.32

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.3422768068020785

OPENEYE_Name (6~{R})-8-bromo-1-methyl-6-(2-pyridyl)-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES c1ccnc(c1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Br

Canonical_SMILES Brc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccn1

InChI 1/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-9,16H,1H3

InChI_3D 1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-9,16H,1H3/t16-/m1/s1

AuxInfo 1/0/N:16,1,2,5,4,3,7,6,15,13,10,8,11,9,12,14,22,17,20,19,18,21/rA:34cCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;;s8s11;s12;s13;d7s11;d12;d13s18;s14d15;s9s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s16;s16;/rC:4.8527,-1.4467,0;4.4959,-2.381,0;.513,1.6623,0;-.2249,.9801,0;4.2265,-.667,0;.9625,-.298,0;3.5029,-2.537,0;1.6936,.3883,0;1.4689,1.3684,0;;3.2335,-.823,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;2.8666,-1.7589,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;5.3466,-1.3691,0;4.8106,-2.7694,0;.402,2.1498,0;-.7026,1.1276,0;4.4069,-.2007,0;1.0749,-.7852,0;3.3245,-3.0041,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;

Duplicates DB14718_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14718_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14718_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14718_t1.sdf

Formula	C₁₆H₁₂BrN₅
MW	354.21
InChIKey	INMVRLAPGLDEFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.6907
PSA	55.96
MR	91.136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.39249
PM7_Total_Energy_ev	-3278.08333
PM7_Electronic_Energy_ev	-24811.05136
PM7_Dipole_Debye	4.59237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	300.97
PM7_COSMO_Volue_cubic_ang	351.93
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.32
PM7_Electronigativity_ev	5.32
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.3422768068020785
OPENEYE_Name	(6~{R})-8-bromo-1-methyl-6-(2-pyridyl)-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccnc(c1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Br
Canonical_SMILES	Brc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccn1
InChI	1/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-9,16H,1H3
InChI_3D	1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-9,16H,1H3/t16-/m1/s1
AuxInfo	1/0/N:16,1,2,5,4,3,7,6,15,13,10,8,11,9,12,14,22,17,20,19,18,21/rA:34cCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;;s8s11;s12;s13;d7s11;d12;d13s18;s14d15;s9s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s16;s16;/rC:4.8527,-1.4467,0;4.4959,-2.381,0;.513,1.6623,0;-.2249,.9801,0;4.2265,-.667,0;.9625,-.298,0;3.5029,-2.537,0;1.6936,.3883,0;1.4689,1.3684,0;;3.2335,-.823,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;2.8666,-1.7589,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;5.3466,-1.3691,0;4.8106,-2.7694,0;.402,2.1498,0;-.7026,1.1276,0;4.4069,-.2007,0;1.0749,-.7852,0;3.3245,-3.0041,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;
Duplicates	DB14718_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14718_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14718_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14718_t1.sdf