CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196168_p7 (2538924)

Formula C₁₉H₁₈BrN₂O

MW 370.27

InChIKey ZHDNVUWDKJTWOS-SNMQDITRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.4133

PSA 37.56

MR 101.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.34179

PM7_Total_Energy_ev -3459.85241

PM7_Electronic_Energy_ev -26855.17601

PM7_Dipole_Debye 7.29149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.839

PM7_LUMO_Energy_ev -4.329

PM7_COSMO_Area_square_ang 334.2

PM7_COSMO_Volue_cubic_ang 387.31

PM7_Electron_Affinity_ev 4.329

PM7_Ionization_Energy_ev 11.839

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -8.084

PM7_Electronigativity_ev 8.084

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 8.701871637816245

OPENEYE_Name 5-bromo-7-[[(2~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]quinolin-8-ol

SMILES c1ccc2c(c1)CC[NH+](C2)Cc3cc(c4cccnc4c3O)Br

Canonical_SMILES Brc1cc(C[N@@H+]2CCc3c(C2)cccc3)c(c2c1cccn2)O

InChI 1/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2/p+1/fC19H18BrN2O/h22H/q+1

InChI_3D 1S/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2/p+1

AuxInfo 1/1/N:1,2,3,5,6,4,16,8,18,7,17,19,10,11,12,9,15,13,14,23,20,21,22/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d5;d6s10;d7;s9;s12d13;s7d9;s10;s11;s16;s12;d8s13;s17s18s19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s22;s21;/rC:;0,1.0089,0;4.8676,7.1807,0;5.5035,6.3983,0;.8707,-.4993,0;.8707,1.5185,0;5.4351,3.7468,0;3.872,7.0184,0;5.1483,5.46,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;4.1525,5.2977,0;3.7937,4.3548,0;5.7838,4.6879,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0927,2.6424,0;3.512,6.0736,0;3.4848,1.0014,0;2.8074,4.1896,0;6.7699,4.8541,0;-.4326,-.2506,0;-.4338,1.2576,0;5.0453,7.648,0;5.9971,6.4782,0;.8712,-.9993,0;.8707,2.0185,0;5.7537,3.3614,0;3.556,7.4058,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.5615,2.4687,0;3.6238,2.8161,0;2.6323,3.7213,0;3.9768,.9121,0;

Duplicates CHEMBL5196168_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p7.sdf

Formula	C₁₉H₁₈BrN₂O
MW	370.27
InChIKey	ZHDNVUWDKJTWOS-SNMQDITRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.4133
PSA	37.56
MR	101.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.34179
PM7_Total_Energy_ev	-3459.85241
PM7_Electronic_Energy_ev	-26855.17601
PM7_Dipole_Debye	7.29149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.839
PM7_LUMO_Energy_ev	-4.329
PM7_COSMO_Area_square_ang	334.2
PM7_COSMO_Volue_cubic_ang	387.31
PM7_Electron_Affinity_ev	4.329
PM7_Ionization_Energy_ev	11.839
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-8.084
PM7_Electronigativity_ev	8.084
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	8.701871637816245
OPENEYE_Name	5-bromo-7-[[(2~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]quinolin-8-ol
SMILES	c1ccc2c(c1)CC[NH+](C2)Cc3cc(c4cccnc4c3O)Br
Canonical_SMILES	Brc1cc(C[N@@H+]2CCc3c(C2)cccc3)c(c2c1cccn2)O
InChI	1/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2/p+1/fC19H18BrN2O/h22H/q+1
InChI_3D	1S/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2/p+1
AuxInfo	1/1/N:1,2,3,5,6,4,16,8,18,7,17,19,10,11,12,9,15,13,14,23,20,21,22/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d5;d6s10;d7;s9;s12d13;s7d9;s10;s11;s16;s12;d8s13;s17s18s19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s22;s21;/rC:;0,1.0089,0;4.8676,7.1807,0;5.5035,6.3983,0;.8707,-.4993,0;.8707,1.5185,0;5.4351,3.7468,0;3.872,7.0184,0;5.1483,5.46,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;4.1525,5.2977,0;3.7937,4.3548,0;5.7838,4.6879,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0927,2.6424,0;3.512,6.0736,0;3.4848,1.0014,0;2.8074,4.1896,0;6.7699,4.8541,0;-.4326,-.2506,0;-.4338,1.2576,0;5.0453,7.648,0;5.9971,6.4782,0;.8712,-.9993,0;.8707,2.0185,0;5.7537,3.3614,0;3.556,7.4058,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.5615,2.4687,0;3.6238,2.8161,0;2.6323,3.7213,0;3.9768,.9121,0;
Duplicates	CHEMBL5196168_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p7.sdf