CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193906_p7 (2536463)

Formula C₁₉H₂₅BrN₆O

MW 433.35

InChIKey DBMRETDBROLHGL-HHUBJWHHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.7625

PSA 94.53

MR 115.724

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 416.37304

PM7_Total_Energy_ev -4288.7016

PM7_Electronic_Energy_ev -39292.24411

PM7_Dipole_Debye 26.55794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.492

PM7_LUMO_Energy_ev -6.893

PM7_COSMO_Area_square_ang 356.95

PM7_COSMO_Volue_cubic_ang 470.01

PM7_Electron_Affinity_ev 6.893

PM7_Ionization_Energy_ev 14.492

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -10.6925

PM7_Electronigativity_ev 10.6925

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 15.04534231477826

OPENEYE_Name [1-[[4-(3-bromo-5-hydroxy-anilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-methyl-piperidin-1-ium-4-yl]ammonium

SMILES c1cn2c(c1C[NH+]3CCC(CC3)(C)[NH3+])c(ncn2)Nc4cc(cc(c4)Br)O

Canonical_SMILES Oc1cc(cc(c1)Br)Nc1ncnn2c1c(cc2)C[N@@H+]1CC[C@](CC1)(C)[NH3+]

InChI 1/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)/p+2/fC19H25BrN6O/h21,24-25H/q+2

InChI_3D 1S/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)/p+2

AuxInfo 1/1/N:18,1,13,14,5,15,16,3,4,2,19,11,6,9,7,8,10,12,17,27,24,21,20,25,23,22,26/E:(3,4)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNN+N+NOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2s3;s2d4;d3s4;d6;;s10;;;s13;s14;s13s14;s17;s6;d11;s11d12;s5s10s20;s15s16s19;s17;s7s12;s8;s9;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s24;s24;s25;s26;s23;s24;/rC:3.2858,.5022,0;.0005,4.0137,0;-.8693,2.5124,0;-1.7346,4.0162,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-.8633,4.5175,0;-1.742,3.0111,0;1.736,1.0058,0;;.868,1.5137,0;5.2865,3.9947,0;4.3701,5.4679,0;4.433,3.4638,0;3.5165,4.937,0;5.2507,4.9941,0;5.7965,6.6568,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.5437,3.9322,0;6.9834,4.7488,0;.868,2.5137,0;-.8604,5.5175,0;-2.6087,2.5123,0;3.7858,.5022,0;.4339,4.2631,0;-.8685,2.0124,0;-2.1665,4.2681,0;2.8483,-.7881,0;-.4327,-.2506,0;5.7756,4.0986,0;5.4734,3.5309,0;4.0366,5.8405,0;4.6795,5.8607,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;5.3214,6.8128,0;6.2715,6.5009,0;5.9524,7.1319,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0535,5.2438,0;6.9134,4.2537,0;1.301,2.7637,0;-1.2927,5.7688,0;3.0488,4.0037,0;7.4785,4.6787,0;

Duplicates CHEMBL5193906_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p7.sdf

Formula	C₁₉H₂₅BrN₆O
MW	433.35
InChIKey	DBMRETDBROLHGL-HHUBJWHHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.7625
PSA	94.53
MR	115.724
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	416.37304
PM7_Total_Energy_ev	-4288.7016
PM7_Electronic_Energy_ev	-39292.24411
PM7_Dipole_Debye	26.55794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.492
PM7_LUMO_Energy_ev	-6.893
PM7_COSMO_Area_square_ang	356.95
PM7_COSMO_Volue_cubic_ang	470.01
PM7_Electron_Affinity_ev	6.893
PM7_Ionization_Energy_ev	14.492
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-10.6925
PM7_Electronigativity_ev	10.6925
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	15.04534231477826
OPENEYE_Name	[1-[[4-(3-bromo-5-hydroxy-anilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-methyl-piperidin-1-ium-4-yl]ammonium
SMILES	c1cn2c(c1C[NH+]3CCC(CC3)(C)[NH3+])c(ncn2)Nc4cc(cc(c4)Br)O
Canonical_SMILES	Oc1cc(cc(c1)Br)Nc1ncnn2c1c(cc2)C[N@@H+]1CC[C@](CC1)(C)[NH3+]
InChI	1/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)/p+2/fC19H25BrN6O/h21,24-25H/q+2
InChI_3D	1S/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)/p+2
AuxInfo	1/1/N:18,1,13,14,5,15,16,3,4,2,19,11,6,9,7,8,10,12,17,27,24,21,20,25,23,22,26/E:(3,4)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNN+N+NOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2s3;s2d4;d3s4;d6;;s10;;;s13;s14;s13s14;s17;s6;d11;s11d12;s5s10s20;s15s16s19;s17;s7s12;s8;s9;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s24;s24;s25;s26;s23;s24;/rC:3.2858,.5022,0;.0005,4.0137,0;-.8693,2.5124,0;-1.7346,4.0162,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-.8633,4.5175,0;-1.742,3.0111,0;1.736,1.0058,0;;.868,1.5137,0;5.2865,3.9947,0;4.3701,5.4679,0;4.433,3.4638,0;3.5165,4.937,0;5.2507,4.9941,0;5.7965,6.6568,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.5437,3.9322,0;6.9834,4.7488,0;.868,2.5137,0;-.8604,5.5175,0;-2.6087,2.5123,0;3.7858,.5022,0;.4339,4.2631,0;-.8685,2.0124,0;-2.1665,4.2681,0;2.8483,-.7881,0;-.4327,-.2506,0;5.7756,4.0986,0;5.4734,3.5309,0;4.0366,5.8405,0;4.6795,5.8607,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;5.3214,6.8128,0;6.2715,6.5009,0;5.9524,7.1319,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0535,5.2438,0;6.9134,4.2537,0;1.301,2.7637,0;-1.2927,5.7688,0;3.0488,4.0037,0;7.4785,4.6787,0;
Duplicates	CHEMBL5193906_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p7.sdf