CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190978 (2533247)

Formula C₂₃H₁₇BrN₂O

MW 417.3

InChIKey WCNNKLPTJGOEQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 6.2975

PSA 51.81

MR 113.818

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.25599

PM7_Total_Energy_ev -3943.12416

PM7_Electronic_Energy_ev -32875.10098

PM7_Dipole_Debye 4.28027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 365.83

PM7_COSMO_Volue_cubic_ang 437.36

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.237148714621184

OPENEYE_Name 2-[bis(1~{H}-indol-3-yl)methyl]-6-bromo-phenol

SMILES c1ccc2c(c1)c(c[nH]2)C(c3cccc(c3O)Br)c4c[nH]c5c4cccc5

Canonical_SMILES Brc1cccc(c1O)C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2

InChI 1/C23H17BrN2O/c24-19-9-5-8-16(23(19)27)22(17-12-25-20-10-3-1-6-14(17)20)18-13-26-21-11-4-2-7-15(18)21/h1-13,22,25-27H

InChI_3D 1S/C23H17BrN2O/c24-19-9-5-8-16(23(19)27)22(17-12-25-20-10-3-1-6-14(17)20)18-13-26-21-11-4-2-7-15(18)21/h1-13,22,25-27H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16,17,18,22,19,20,23,21,27,24,25,26/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)(17,18)(20,21)(25,26)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;d6;d7;s8;d12s14;d13s15;d9s14;d10s15;d16;d11s21;s16s17s18;s12s19;s13s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s26;/rC:;1.5476,-4.7639,0;0,1.0058,0;2.1388,-5.5777,0;6.058,-.1452,0;.868,-.4978,0;1.9574,-3.8511,0;5.1083,-.4583,0;.868,1.5138,0;3.1396,-5.4786,0;6.806,-.8168,0;3.2858,.5023,0;4.5013,-3.2393,0;1.736,-.0012,0;2.9515,-3.7427,0;4.8989,-1.4362,0;2.6938,-.3125,0;3.5435,-2.9279,0;1.736,1.0058,0;3.5433,-4.5575,0;5.6468,-2.1077,0;6.6042,-1.8014,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.5011,-4.2463,0;5.2803,-3.8189,0;7.3482,-2.4695,0;-.4327,-.2506,0;1.0503,-4.8154,0;-.4337,1.2545,0;1.934,-6.0339,0;6.1606,.3442,0;.8677,-.9978,0;1.6633,-3.4467,0;4.7362,-.1243,0;.868,2.0138,0;3.4334,-5.8831,0;7.2808,-.6602,0;3.7858,.5023,0;4.9059,-2.9454,0;2.759,-2.1314,0;2.8483,1.7924,0;4.9056,-4.5402,0;5.6514,-4.1541,0;

Duplicates CHEMBL5190978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190978.sdf

Formula	C₂₃H₁₇BrN₂O
MW	417.3
InChIKey	WCNNKLPTJGOEQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	6.2975
PSA	51.81
MR	113.818
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.25599
PM7_Total_Energy_ev	-3943.12416
PM7_Electronic_Energy_ev	-32875.10098
PM7_Dipole_Debye	4.28027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	365.83
PM7_COSMO_Volue_cubic_ang	437.36
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.237148714621184
OPENEYE_Name	2-[bis(1~{H}-indol-3-yl)methyl]-6-bromo-phenol
SMILES	c1ccc2c(c1)c(c[nH]2)C(c3cccc(c3O)Br)c4c[nH]c5c4cccc5
Canonical_SMILES	Brc1cccc(c1O)C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
InChI	1/C23H17BrN2O/c24-19-9-5-8-16(23(19)27)22(17-12-25-20-10-3-1-6-14(17)20)18-13-26-21-11-4-2-7-15(18)21/h1-13,22,25-27H
InChI_3D	1S/C23H17BrN2O/c24-19-9-5-8-16(23(19)27)22(17-12-25-20-10-3-1-6-14(17)20)18-13-26-21-11-4-2-7-15(18)21/h1-13,22,25-27H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16,17,18,22,19,20,23,21,27,24,25,26/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)(17,18)(20,21)(25,26)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;d6;d7;s8;d12s14;d13s15;d9s14;d10s15;d16;d11s21;s16s17s18;s12s19;s13s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s26;/rC:;1.5476,-4.7639,0;0,1.0058,0;2.1388,-5.5777,0;6.058,-.1452,0;.868,-.4978,0;1.9574,-3.8511,0;5.1083,-.4583,0;.868,1.5138,0;3.1396,-5.4786,0;6.806,-.8168,0;3.2858,.5023,0;4.5013,-3.2393,0;1.736,-.0012,0;2.9515,-3.7427,0;4.8989,-1.4362,0;2.6938,-.3125,0;3.5435,-2.9279,0;1.736,1.0058,0;3.5433,-4.5575,0;5.6468,-2.1077,0;6.6042,-1.8014,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.5011,-4.2463,0;5.2803,-3.8189,0;7.3482,-2.4695,0;-.4327,-.2506,0;1.0503,-4.8154,0;-.4337,1.2545,0;1.934,-6.0339,0;6.1606,.3442,0;.8677,-.9978,0;1.6633,-3.4467,0;4.7362,-.1243,0;.868,2.0138,0;3.4334,-5.8831,0;7.2808,-.6602,0;3.7858,.5023,0;4.9059,-2.9454,0;2.759,-2.1314,0;2.8483,1.7924,0;4.9056,-4.5402,0;5.6514,-4.1541,0;
Duplicates	CHEMBL5190978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190978.sdf