CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09017_t1 (8660)

Formula C₁₅H₁₀BrClN₄S

MW 393.69

InChIKey ZOEKXPHSJOHXQP-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 1

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 5.38

logP 4.0106

PSA 71.31

MR 96.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.86784

PM7_Total_Energy_ev -3385.74771

PM7_Electronic_Energy_ev -25051.54894

PM7_Dipole_Debye 5.17373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -1.607

PM7_COSMO_Area_square_ang 314.27

PM7_COSMO_Volue_cubic_ang 368.2

PM7_Electron_Affinity_ev 1.607

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.606

PM7_Electronigativity_ev 5.606

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.9293868467116777

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

SMILES c1ccc(c(c1)C2c3cc(sc3-n4c(nnc4C)C=N2)Br)Cl

Canonical_SMILES Brc1cc2c(s1)n1c(C=N[C@H]2c2ccccc2Cl)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/h2-7,14H,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/h2-7,14H,1H3/t14-/m0/s1

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:32cCCCCCCCCCCCCCCCNNNNSClBrHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d7;d5;;;s6s7;s11;s12;d11;d12s16;s13d14;s9s11s12;s9s10;s8;s10;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;/rC:.6046,2.1968,0;1.5565,2.5035,0;.3886,1.2204,0;2.2999,1.8268,0;2.0965,-1.7773,0;1.132,.5438,0;1.1461,-1.4195,0;2.0914,.8436,0;.5121,-2.2129,0;2.0502,-2.7917,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;.9159,-.4326,0;-.9097,-.4394,0;-.6807,-3.9974,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;;-.4879,-2.2137,0;1.0708,-3.0611,0;2.8309,.1704,0;2.8315,-3.4158,0;.2349,2.5334,0;1.6624,2.9921,0;-.088,1.0692,0;2.7758,1.9802,0;2.514,-1.5022,0;1.4159,-.4298,0;-1.3021,-.1295,0;-.214,-3.8179,0;-.5013,-4.4641,0;-1.1474,-4.1768,0;

Duplicates DB09017_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t1.sdf

Formula	C₁₅H₁₀BrClN₄S
MW	393.69
InChIKey	ZOEKXPHSJOHXQP-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	1
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	5.38
logP	4.0106
PSA	71.31
MR	96.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.86784
PM7_Total_Energy_ev	-3385.74771
PM7_Electronic_Energy_ev	-25051.54894
PM7_Dipole_Debye	5.17373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-1.607
PM7_COSMO_Area_square_ang	314.27
PM7_COSMO_Volue_cubic_ang	368.2
PM7_Electron_Affinity_ev	1.607
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.606
PM7_Electronigativity_ev	5.606
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.9293868467116777
OPENEYE_Name	(7~{R})-4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,8,10,12-pentaene
SMILES	c1ccc(c(c1)C2c3cc(sc3-n4c(nnc4C)C=N2)Br)Cl
Canonical_SMILES	Brc1cc2c(s1)n1c(C=N[C@H]2c2ccccc2Cl)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/h2-7,14H,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/h2-7,14H,1H3/t14-/m0/s1
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:32cCCCCCCCCCCCCCCCNNNNSClBrHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d7;d5;;;s6s7;s11;s12;d11;d12s16;s13d14;s9s11s12;s9s10;s8;s10;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;/rC:.6046,2.1968,0;1.5565,2.5035,0;.3886,1.2204,0;2.2999,1.8268,0;2.0965,-1.7773,0;1.132,.5438,0;1.1461,-1.4195,0;2.0914,.8436,0;.5121,-2.2129,0;2.0502,-2.7917,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;.9159,-.4326,0;-.9097,-.4394,0;-.6807,-3.9974,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;;-.4879,-2.2137,0;1.0708,-3.0611,0;2.8309,.1704,0;2.8315,-3.4158,0;.2349,2.5334,0;1.6624,2.9921,0;-.088,1.0692,0;2.7758,1.9802,0;2.514,-1.5022,0;1.4159,-.4298,0;-1.3021,-.1295,0;-.214,-3.8179,0;-.5013,-4.4641,0;-1.1474,-4.1768,0;
Duplicates	DB09017_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09017_t1.sdf