CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190601 (2532839)

Formula C₂₄H₂₀BrNO₇

MW 514.33

InChIKey CMVRGOVEXVVIJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.02

logP 4.1178

PSA 127.53

MR 127.38

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.96748

PM7_Total_Energy_ev -5692.73291

PM7_Electronic_Energy_ev -48303.72469

PM7_Dipole_Debye 1.81436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 434.99

PM7_COSMO_Volue_cubic_ang 532.1

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.760348441589341

OPENEYE_Name (4-bromophenyl) (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)Oc4ccc(cc4)Br)O)O)O)O

Canonical_SMILES O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)Oc1ccc(cc1)Br

InChI 1/C24H20BrNO7/c25-15-2-4-16(5-3-15)33-24(32)19-9-14-10-22(30)23(31)11-17(14)18(26(19)12-27)7-13-1-6-20(28)21(29)8-13/h1-6,8,10-12,18-19,28-31H,7,9H2

InChI_3D 1S/C24H20BrNO7/c25-15-2-4-16(5-3-15)33-24(32)19-9-14-10-22(30)23(31)11-17(14)18(26(19)12-27)7-13-1-6-20(28)21(29)8-13/h1-6,8,10-12,18-19,28-31H,7,9H2/t18-,19-/m0/s1

AuxInfo 1/0/N:1,5,6,3,4,2,24,9,21,7,8,19,12,10,18,13,11,22,23,14,17,15,16,20,33,25,26,28,31,29,30,27,32/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;d8s10;s1d9;s3d4;s2;s7;s8d15;s9d14;s5d6;;;s10;s11;s20s21;s12s22;s19s22s23;d19;d20;s14;s15;s16;s17;s13s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:-.1369,3.4517,0;-.7817,4.2161,0;6.3734,-2.9535,0;4.7395,-3.537,0;6.7115,-3.9001,0;5.0775,-4.4836,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;5.3891,-2.7767,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;6.0652,-4.67,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;6.4016,-5.6118,0;-.308,2.9819,0;-1.274,4.1287,0;6.6965,-2.572,0;4.2477,-3.4465,0;7.2036,-3.9885,0;4.7527,-4.8638,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5190601

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190601.sdf

Formula	C₂₄H₂₀BrNO₇
MW	514.33
InChIKey	CMVRGOVEXVVIJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.02
logP	4.1178
PSA	127.53
MR	127.38
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.96748
PM7_Total_Energy_ev	-5692.73291
PM7_Electronic_Energy_ev	-48303.72469
PM7_Dipole_Debye	1.81436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	434.99
PM7_COSMO_Volue_cubic_ang	532.1
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.760348441589341
OPENEYE_Name	(4-bromophenyl) (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)Oc4ccc(cc4)Br)O)O)O)O
Canonical_SMILES	O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)Oc1ccc(cc1)Br
InChI	1/C24H20BrNO7/c25-15-2-4-16(5-3-15)33-24(32)19-9-14-10-22(30)23(31)11-17(14)18(26(19)12-27)7-13-1-6-20(28)21(29)8-13/h1-6,8,10-12,18-19,28-31H,7,9H2
InChI_3D	1S/C24H20BrNO7/c25-15-2-4-16(5-3-15)33-24(32)19-9-14-10-22(30)23(31)11-17(14)18(26(19)12-27)7-13-1-6-20(28)21(29)8-13/h1-6,8,10-12,18-19,28-31H,7,9H2/t18-,19-/m0/s1
AuxInfo	1/0/N:1,5,6,3,4,2,24,9,21,7,8,19,12,10,18,13,11,22,23,14,17,15,16,20,33,25,26,28,31,29,30,27,32/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;d8s10;s1d9;s3d4;s2;s7;s8d15;s9d14;s5d6;;;s10;s11;s20s21;s12s22;s19s22s23;d19;d20;s14;s15;s16;s17;s13s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:-.1369,3.4517,0;-.7817,4.2161,0;6.3734,-2.9535,0;4.7395,-3.537,0;6.7115,-3.9001,0;5.0775,-4.4836,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;5.3891,-2.7767,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;6.0652,-4.67,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;6.4016,-5.6118,0;-.308,2.9819,0;-1.274,4.1287,0;6.6965,-2.572,0;4.2477,-3.4465,0;7.2036,-3.9885,0;4.7527,-4.8638,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5190601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190601.sdf