CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108700_p0_t0 (9319)

Formula C₁₄H₁₈BrN₃S

MW 340.28

InChIKey SCITZXVBYDOMCE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.6

logP 3.8827

PSA 66.76

MR 92.753

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.57511

PM7_Total_Energy_ev -2919.37057

PM7_Electronic_Energy_ev -20405.23916

PM7_Dipole_Debye 4.86592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 326.15

PM7_COSMO_Volue_cubic_ang 360.52

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.6303785877571757

OPENEYE_Name (~{N}~{E},1~{Z})-~{N}-[1-(3-bromophenyl)ethylidene]piperidine-1-carbohydrazonothioic acid

SMILES c1cc(cc(c1)Br)C(=NN=C(N2CCCCC2)S)C

Canonical_SMILES Brc1cccc(c1)/C(=N/N=C(/N1CCCCC1)S)/C

InChI 1/C14H18BrN3S/c1-11(12-6-5-7-13(15)10-12)16-17-14(19)18-8-3-2-4-9-18/h5-7,10H,2-4,8-9H2,1H3,(H,17,19)/f/h19H

InChI_3D 1S/C14H18BrN3S/c1-11(12-6-5-7-13(15)10-12)16-17-14(19)18-8-3-2-4-9-18/h5-7,10H,2-4,8-9H2,1H3,(H,17,19)/b16-11+

AuxInfo 1/1/N:14,9,10,11,1,2,3,12,13,4,7,5,6,8,19,15,16,17,18/E:(3,4)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNNSBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s9;s9;s10;s11;s7;w7;w8s15;s8s12s13;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s18;/rC:.8624,7.5117,0;.8667,6.5117,0;1.7322,8.0156,0;2.6018,6.5143,0;1.732,6.0104,0;2.6063,7.5194,0;1.732,5.0104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5981,4.5104,0;.866,4.5104,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;3.4716,8.0207,0;.4286,7.7604,0;.4341,6.261,0;1.73,8.5156,0;3.0345,6.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.8481,4.9434,0;2.3481,4.0774,0;3.0311,4.2604,0;-.866,4.0104,0;

Duplicates CHEMBL108700_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108700_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108700_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108700_p0_t0.sdf

Formula	C₁₄H₁₈BrN₃S
MW	340.28
InChIKey	SCITZXVBYDOMCE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.6
logP	3.8827
PSA	66.76
MR	92.753
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.57511
PM7_Total_Energy_ev	-2919.37057
PM7_Electronic_Energy_ev	-20405.23916
PM7_Dipole_Debye	4.86592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	326.15
PM7_COSMO_Volue_cubic_ang	360.52
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.6303785877571757
OPENEYE_Name	(~{N}~{E},1~{Z})-~{N}-[1-(3-bromophenyl)ethylidene]piperidine-1-carbohydrazonothioic acid
SMILES	c1cc(cc(c1)Br)C(=NN=C(N2CCCCC2)S)C
Canonical_SMILES	Brc1cccc(c1)/C(=N/N=C(/N1CCCCC1)S)/C
InChI	1/C14H18BrN3S/c1-11(12-6-5-7-13(15)10-12)16-17-14(19)18-8-3-2-4-9-18/h5-7,10H,2-4,8-9H2,1H3,(H,17,19)/f/h19H
InChI_3D	1S/C14H18BrN3S/c1-11(12-6-5-7-13(15)10-12)16-17-14(19)18-8-3-2-4-9-18/h5-7,10H,2-4,8-9H2,1H3,(H,17,19)/b16-11+
AuxInfo	1/1/N:14,9,10,11,1,2,3,12,13,4,7,5,6,8,19,15,16,17,18/E:(3,4)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNNSBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s9;s9;s10;s11;s7;w7;w8s15;s8s12s13;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s18;/rC:.8624,7.5117,0;.8667,6.5117,0;1.7322,8.0156,0;2.6018,6.5143,0;1.732,6.0104,0;2.6063,7.5194,0;1.732,5.0104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5981,4.5104,0;.866,4.5104,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;3.4716,8.0207,0;.4286,7.7604,0;.4341,6.261,0;1.73,8.5156,0;3.0345,6.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.8481,4.9434,0;2.3481,4.0774,0;3.0311,4.2604,0;-.866,4.0104,0;
Duplicates	CHEMBL108700_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108700_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108700_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108700_p0_t0.sdf