CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193906_p0 (2536462)

Formula C₁₉H₂₃BrN₆O

MW 431.33

InChIKey DBMRETDBROLHGL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.9654

PSA 91.71

MR 113.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.65461

PM7_Total_Energy_ev -4277.56458

PM7_Electronic_Energy_ev -37345.43919

PM7_Dipole_Debye 5.35631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 377.37

PM7_COSMO_Volue_cubic_ang 457.62

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.8512346153846155

OPENEYE_Name 3-[[5-[(4-amino-4-methyl-1-piperidyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromo-phenol

SMILES c1cn2c(c1CN3CCC(CC3)(C)N)c(ncn2)Nc4cc(cc(c4)Br)O

Canonical_SMILES Oc1cc(cc(c1)Br)Nc1ncnn2c1c(cc2)CN1CCC(CC1)(C)N

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)/f/h24H

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)

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:50nCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.2858,.5022,0;-.8648,2.5149,0;.0005,4.0189,0;-1.7345,4.0164,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-1.733,3.0112,0;-.8677,4.5253,0;1.736,1.0058,0;;.868,1.5137,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;3.9332,5.1309,0;3.2793,6.7541,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.3119,3.2189,0;5.4164,6.0596,0;.868,2.5137,0;-2.5976,2.5087,0;-.8692,5.5253,0;3.7858,.5022,0;-.8641,2.0149,0;.4339,4.2683,0;-2.1686,4.2645,0;2.8483,-.7881,0;-.4327,-.2506,0;4.9116,4.7842,0;5.0462,4.1553,0;2.4594,4.9959,0;2.938,5.4256,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;3.7431,6.9409,0;2.8155,6.5673,0;3.0924,7.2179,0;2.5273,2.4224,0;3.4784,2.1133,0;5.3985,6.5593,0;5.8581,5.8253,0;1.301,2.7637,0;-2.5961,2.0087,0;

Duplicates CHEMBL5193906_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p0.sdf

Formula	C₁₉H₂₃BrN₆O
MW	431.33
InChIKey	DBMRETDBROLHGL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.9654
PSA	91.71
MR	113.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.65461
PM7_Total_Energy_ev	-4277.56458
PM7_Electronic_Energy_ev	-37345.43919
PM7_Dipole_Debye	5.35631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	377.37
PM7_COSMO_Volue_cubic_ang	457.62
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.8512346153846155
OPENEYE_Name	3-[[5-[(4-amino-4-methyl-1-piperidyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromo-phenol
SMILES	c1cn2c(c1CN3CCC(CC3)(C)N)c(ncn2)Nc4cc(cc(c4)Br)O
Canonical_SMILES	Oc1cc(cc(c1)Br)Nc1ncnn2c1c(cc2)CN1CCC(CC1)(C)N
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)/f/h24H
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)
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:50nCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.2858,.5022,0;-.8648,2.5149,0;.0005,4.0189,0;-1.7345,4.0164,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-1.733,3.0112,0;-.8677,4.5253,0;1.736,1.0058,0;;.868,1.5137,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;3.9332,5.1309,0;3.2793,6.7541,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.3119,3.2189,0;5.4164,6.0596,0;.868,2.5137,0;-2.5976,2.5087,0;-.8692,5.5253,0;3.7858,.5022,0;-.8641,2.0149,0;.4339,4.2683,0;-2.1686,4.2645,0;2.8483,-.7881,0;-.4327,-.2506,0;4.9116,4.7842,0;5.0462,4.1553,0;2.4594,4.9959,0;2.938,5.4256,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;3.7431,6.9409,0;2.8155,6.5673,0;3.0924,7.2179,0;2.5273,2.4224,0;3.4784,2.1133,0;5.3985,6.5593,0;5.8581,5.8253,0;1.301,2.7637,0;-2.5961,2.0087,0;
Duplicates	CHEMBL5193906_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193906_p0.sdf