CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186746 (2528621)

Formula C₁₈H₁₈BrNO₂

MW 360.25

InChIKey HHPOXYSGASDYAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.2311

PSA 29.54

MR 96.207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.34904

PM7_Total_Energy_ev -3452.71271

PM7_Electronic_Energy_ev -25992.34291

PM7_Dipole_Debye 5.22226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 330.24

PM7_COSMO_Volue_cubic_ang 379.14

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.6603983938980527

OPENEYE_Name 2-bromo-1-(4-ethyl-9-methoxy-6~{H}-phenanthridin-5-yl)ethanone

SMILES c1cc-2c(c(c1)CC)N(Cc3c2cc(cc3)OC)C(=O)CBr

Canonical_SMILES BrCC(=O)N1Cc2ccc(cc2c2c1c(CC)ccc2)OC

InChI 1/C18H18BrNO2/c1-3-12-5-4-6-15-16-9-14(22-2)8-7-13(16)11-20(18(12)15)17(21)10-19/h4-9H,3,10-11H2,1-2H3

InChI_3D 1S/C18H18BrNO2/c1-3-12-5-4-6-15-16-9-14(22-2)8-7-13(16)11-20(18(12)15)17(21)10-19/h4-9H,3,10-11H2,1-2H3

AuxInfo 1/0/N:15,16,17,1,4,2,3,5,6,18,14,10,9,12,7,8,13,11,22,19,20,21/rA:40nCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s6s7;s3d8;d4;d7s10;s5d6;;s9;;;s10s15;s13;s11s13s14;d13;s12s16;s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:.4981,-.8737,0;1.5058,-.8814,0;4.5383,.8534,0;;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;4.5328,-.9029,0;1.5231,2.6011,0;3.0288,1.7326,0;-.8485,3.2571,0;4.5256,-2.6349,0;-.3546,2.3876,0;2.0259,3.4655,0;2.0203,1.7335,0;.5231,2.6043,0;5.0292,-1.771,0;2.5287,4.33,0;.2453,-1.3051,0;1.754,-1.3155,0;4.7889,1.2861,0;-.5,.0035,0;5.5414,-.0294,0;3.2694,-1.3293,0;2.9435,2.2253,0;3.4995,1.9011,0;-1.2833,3.0101,0;-1.0955,3.6919,0;-.4138,3.5041,0;4.9576,-2.8867,0;4.0937,-2.3832,0;4.2739,-3.0669,0;-.7893,2.1406,0;.0801,2.6346,0;2.4581,3.2141,0;1.5937,3.7169,0;

Duplicates CHEMBL5186746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186746.sdf

Formula	C₁₈H₁₈BrNO₂
MW	360.25
InChIKey	HHPOXYSGASDYAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.2311
PSA	29.54
MR	96.207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.34904
PM7_Total_Energy_ev	-3452.71271
PM7_Electronic_Energy_ev	-25992.34291
PM7_Dipole_Debye	5.22226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	330.24
PM7_COSMO_Volue_cubic_ang	379.14
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.6603983938980527
OPENEYE_Name	2-bromo-1-(4-ethyl-9-methoxy-6~{H}-phenanthridin-5-yl)ethanone
SMILES	c1cc-2c(c(c1)CC)N(Cc3c2cc(cc3)OC)C(=O)CBr
Canonical_SMILES	BrCC(=O)N1Cc2ccc(cc2c2c1c(CC)ccc2)OC
InChI	1/C18H18BrNO2/c1-3-12-5-4-6-15-16-9-14(22-2)8-7-13(16)11-20(18(12)15)17(21)10-19/h4-9H,3,10-11H2,1-2H3
InChI_3D	1S/C18H18BrNO2/c1-3-12-5-4-6-15-16-9-14(22-2)8-7-13(16)11-20(18(12)15)17(21)10-19/h4-9H,3,10-11H2,1-2H3
AuxInfo	1/0/N:15,16,17,1,4,2,3,5,6,18,14,10,9,12,7,8,13,11,22,19,20,21/rA:40nCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s6s7;s3d8;d4;d7s10;s5d6;;s9;;;s10s15;s13;s11s13s14;d13;s12s16;s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:.4981,-.8737,0;1.5058,-.8814,0;4.5383,.8534,0;;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;4.5328,-.9029,0;1.5231,2.6011,0;3.0288,1.7326,0;-.8485,3.2571,0;4.5256,-2.6349,0;-.3546,2.3876,0;2.0259,3.4655,0;2.0203,1.7335,0;.5231,2.6043,0;5.0292,-1.771,0;2.5287,4.33,0;.2453,-1.3051,0;1.754,-1.3155,0;4.7889,1.2861,0;-.5,.0035,0;5.5414,-.0294,0;3.2694,-1.3293,0;2.9435,2.2253,0;3.4995,1.9011,0;-1.2833,3.0101,0;-1.0955,3.6919,0;-.4138,3.5041,0;4.9576,-2.8867,0;4.0937,-2.3832,0;4.2739,-3.0669,0;-.7893,2.1406,0;.0801,2.6346,0;2.4581,3.2141,0;1.5937,3.7169,0;
Duplicates	CHEMBL5186746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186746.sdf