CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191117 (104981)

Formula C₁₉H₁₅Br₂N₃O₃

MW 493.15

InChIKey RMBDLOATEPYBSI-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.8021

PSA 93.95

MR 113.487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.33108

PM7_Total_Energy_ev -4423.66051

PM7_Electronic_Energy_ev -31055.37356

PM7_Dipole_Debye 4.95426

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 409.67

PM7_COSMO_Volue_cubic_ang 446.12

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 3.007716551076434

OPENEYE_Name ~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]-2-(2-naphthylamino)acetamide

SMILES c1ccc2cc(ccc2c1)NCC(=O)NN=Cc3cc(c(c(c3O)Br)O)Br

Canonical_SMILES O=C(CNc1ccc2c(c1)cccc2)N/N=C/c1cc(Br)c(c(c1O)Br)O

InChI 1/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22,26-27H,10H2,(H,24,25)/f/h24H

InChI_3D 1S/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22,26-27H,10H2,(H,24,25)/b23-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,19,9,10,11,12,15,18,16,13,14,26,27,21,20,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOBrBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;d8;s6d7;s11;;s8d14;d13s14;s11;;s18;w17;s12s19;s18s20;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s21;s22;s24;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4712,7.0092,0;1.7371,0,0;1.7358,1.0057,0;2.606,6.5077,0;3.4735,1.0079,0;1.7361,7.0113,0;2.6053,8.5128,0;3.4753,8.0092,0;1.7313,8.0164,0;2.6063,5.5077,0;4.3389,3.5081,0;4.3391,2.5081,0;3.4724,5.0079,0;4.3394,1.5081,0;3.4727,4.0079,0;5.2047,4.0084,0;.8709,6.5098,0;2.6095,9.5128,0;4.3426,8.5069,0;.8659,8.5175,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;3.9039,6.7587,0;2.1733,5.2575,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;3.0397,3.7578,0;.8718,6.0098,0;2.1775,9.7646,0;

Duplicates ChEBI191117

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191117.sdf

Formula	C₁₉H₁₅Br₂N₃O₃
MW	493.15
InChIKey	RMBDLOATEPYBSI-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.8021
PSA	93.95
MR	113.487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.33108
PM7_Total_Energy_ev	-4423.66051
PM7_Electronic_Energy_ev	-31055.37356
PM7_Dipole_Debye	4.95426
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	409.67
PM7_COSMO_Volue_cubic_ang	446.12
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	3.007716551076434
OPENEYE_Name	~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]-2-(2-naphthylamino)acetamide
SMILES	c1ccc2cc(ccc2c1)NCC(=O)NN=Cc3cc(c(c(c3O)Br)O)Br
Canonical_SMILES	O=C(CNc1ccc2c(c1)cccc2)N/N=C/c1cc(Br)c(c(c1O)Br)O
InChI	1/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22,26-27H,10H2,(H,24,25)/f/h24H
InChI_3D	1S/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22,26-27H,10H2,(H,24,25)/b23-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,19,9,10,11,12,15,18,16,13,14,26,27,21,20,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOBrBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;d8;s6d7;s11;;s8d14;d13s14;s11;;s18;w17;s12s19;s18s20;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s21;s22;s24;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4712,7.0092,0;1.7371,0,0;1.7358,1.0057,0;2.606,6.5077,0;3.4735,1.0079,0;1.7361,7.0113,0;2.6053,8.5128,0;3.4753,8.0092,0;1.7313,8.0164,0;2.6063,5.5077,0;4.3389,3.5081,0;4.3391,2.5081,0;3.4724,5.0079,0;4.3394,1.5081,0;3.4727,4.0079,0;5.2047,4.0084,0;.8709,6.5098,0;2.6095,9.5128,0;4.3426,8.5069,0;.8659,8.5175,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;3.9039,6.7587,0;2.1733,5.2575,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;3.0397,3.7578,0;.8718,6.0098,0;2.1775,9.7646,0;
Duplicates	ChEBI191117
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191117.sdf