CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09017_t0 (8659)

Formula C₁₅H₁₀BrClN₄S

MW 393.69

InChIKey UMSGKTJDUHERQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 3.8397

PSA 71.31

MR 96.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.39405

PM7_Total_Energy_ev -3386.01378

PM7_Electronic_Energy_ev -24654.72541

PM7_Dipole_Debye 7.08967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -1.691

PM7_COSMO_Area_square_ang 318.79

PM7_COSMO_Volue_cubic_ang 370.21

PM7_Electron_Affinity_ev 1.691

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.6895

PM7_Electronigativity_ev 5.6895

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 4.047819213455045

OPENEYE_Name 4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene

SMILES c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(s4)Br)C)Cl

Canonical_SMILES Brc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C

InChI 1/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

InChI_3D 1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,14,12,6,7,8,10,11,13,9,22,21,18,17,16,19,20/rA:32nCCCCCCCCCCCCCCCNNNNSClBrHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d7;d5;;;s6s7;s11;s12;d11;d12s16;d13s14;s9s11s12;s9s10;s8;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;/rC:-4.0008,.8905,0;-3.8622,1.8809,0;-3.2159,.2708,0;-2.9293,2.2554,0;-2.0725,-1.7898,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.135,1.6394,0;-.4879,-2.2137,0;-2.019,-2.8023,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;.9159,-.4326,0;.7186,-3.997,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-1.0396,-3.064,0;-1.207,2.0119,0;-2.7958,-3.4321,0;-4.4648,.7043,0;-4.2559,2.1891,0;-3.2874,-.2241,0;-2.8601,2.7505,0;-2.492,-1.5177,0;1.0239,.0556,0;1.4159,-.4298,0;.2506,-3.8209,0;1.1865,-4.1731,0;.5425,-4.465,0;

Duplicates DB09017_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t0.sdf

Formula	C₁₅H₁₀BrClN₄S
MW	393.69
InChIKey	UMSGKTJDUHERQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	3.8397
PSA	71.31
MR	96.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.39405
PM7_Total_Energy_ev	-3386.01378
PM7_Electronic_Energy_ev	-24654.72541
PM7_Dipole_Debye	7.08967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-1.691
PM7_COSMO_Area_square_ang	318.79
PM7_COSMO_Volue_cubic_ang	370.21
PM7_Electron_Affinity_ev	1.691
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.6895
PM7_Electronigativity_ev	5.6895
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	4.047819213455045
OPENEYE_Name	4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene
SMILES	c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(s4)Br)C)Cl
Canonical_SMILES	Brc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
InChI	1/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
InChI_3D	1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,14,12,6,7,8,10,11,13,9,22,21,18,17,16,19,20/rA:32nCCCCCCCCCCCCCCCNNNNSClBrHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d7;d5;;;s6s7;s11;s12;d11;d12s16;d13s14;s9s11s12;s9s10;s8;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;/rC:-4.0008,.8905,0;-3.8622,1.8809,0;-3.2159,.2708,0;-2.9293,2.2554,0;-2.0725,-1.7898,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.135,1.6394,0;-.4879,-2.2137,0;-2.019,-2.8023,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;.9159,-.4326,0;.7186,-3.997,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-1.0396,-3.064,0;-1.207,2.0119,0;-2.7958,-3.4321,0;-4.4648,.7043,0;-4.2559,2.1891,0;-3.2874,-.2241,0;-2.8601,2.7505,0;-2.492,-1.5177,0;1.0239,.0556,0;1.4159,-.4298,0;.2506,-3.8209,0;1.1865,-4.1731,0;.5425,-4.465,0;
Duplicates	DB09017_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t0.sdf