CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01558 (1777)

Formula C₁₄H₁₀BrN₃O

MW 316.16

InChIKey VMIYHDSEFNYJSL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.2072

PSA 54.35

MR 83.5347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.14036

PM7_Total_Energy_ev -2929.86922

PM7_Electronic_Energy_ev -19406.99959

PM7_Dipole_Debye 2.5465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 276.64

PM7_COSMO_Volue_cubic_ang 303.45

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.2437651979409243

OPENEYE_Name 7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one

SMILES c1ccnc(c1)C2=NCC(=O)Nc3c2cc(cc3)Br

Canonical_SMILES O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccn1

InChI 1/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)/f/h18H

InChI_3D 1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)

AuxInfo 1/1/N:1,2,5,4,3,7,6,14,10,8,9,11,13,12,19,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCCCNNNOBrHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s8s11;;s13;d7s11;d12s14;s9s13;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s17;/rC:3.5017,-2.5146,0;2.6442,-3.0292,0;.5003,1.6662,0;-.2322,.9784,0;3.4907,-1.5146,0;.9648,-.2906,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;3.9382,-2.7585,0;2.6519,-3.5291,0;.3855,2.1528,0;-.711,1.1223,0;3.9205,-1.2592,0;1.081,-.7769,0;1.3381,-2.796,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;

Duplicates DB01558

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01558.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01558.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01558.sdf

Formula	C₁₄H₁₀BrN₃O
MW	316.16
InChIKey	VMIYHDSEFNYJSL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.2072
PSA	54.35
MR	83.5347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.14036
PM7_Total_Energy_ev	-2929.86922
PM7_Electronic_Energy_ev	-19406.99959
PM7_Dipole_Debye	2.5465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	276.64
PM7_COSMO_Volue_cubic_ang	303.45
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.2437651979409243
OPENEYE_Name	7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	c1ccnc(c1)C2=NCC(=O)Nc3c2cc(cc3)Br
Canonical_SMILES	O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccn1
InChI	1/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)/f/h18H
InChI_3D	1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
AuxInfo	1/1/N:1,2,5,4,3,7,6,14,10,8,9,11,13,12,19,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCCCNNNOBrHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s8s11;;s13;d7s11;d12s14;s9s13;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s17;/rC:3.5017,-2.5146,0;2.6442,-3.0292,0;.5003,1.6662,0;-.2322,.9784,0;3.4907,-1.5146,0;.9648,-.2906,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;3.9382,-2.7585,0;2.6519,-3.5291,0;.3855,2.1528,0;-.711,1.1223,0;3.9205,-1.2592,0;1.081,-.7769,0;1.3381,-2.796,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;
Duplicates	DB01558
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01558.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01558.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01558.sdf