CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185146 (2526906)

Formula C₁₉H₁₆BrN₅O₂

MW 426.27

InChIKey UYWAHTTZGWQUAI-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.6212

PSA 120.05

MR 108.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.01201

PM7_Total_Energy_ev -4293.08894

PM7_Electronic_Energy_ev -34934.64858

PM7_Dipole_Debye 6.4148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 363.19

PM7_COSMO_Volue_cubic_ang 423.1

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.126

PM7_Global_Hardness_ev 3.563

PM7_Global_Softness_ev 0.280662363177098

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -0.89075

PM7_Electrophilicity_ev 3.897403873140612

OPENEYE_Name 2-amino-6-bromo-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide

SMILES c1cc(c(c(c1C)n2c3c(c(c2N)C(=O)N)nc4cc(ccc4n3)Br)C)O

Canonical_SMILES Brc1ccc2c(c1)nc1c(n2)n(c(c1C(=O)N)N)c1c(C)ccc(c1C)O

InChI 1/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-11-5-4-10(20)7-12(11)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)/f/h22H2

InChI_3D 1S/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-11-5-4-10(20)7-12(11)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)

AuxInfo 1/1/N:18,19,1,4,2,3,5,7,8,14,9,10,13,6,11,12,16,17,15,27,23,24,20,21,22,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s2;s5d9;s6;d7s8;s3d8;s4d5;s11;d6;s6;s7;s8;s10d11;s9d15;s12s15s16;s16;s17;d17;s13;s14;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s23;s23;s24;s24;s26;/rC:4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;;.8679,-1.5035,0;4.4307,-1.3199,0;4.3048,2.7193,0;5.9557,2.185,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;4.9727,1.975,0;6.2709,3.1395,0;0,-1.0057,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7394,-2.2711,0;3.3269,2.5103,0;6.6234,1.4407,0;2.6037,-1.5046,0;2.6012,.5067,0;4.4313,.3108,0;6.0234,-.505,0;5.7175,-2.4793,0;4.07,-3.014,0;7.2488,3.3485,0;-.8653,-1.5069,0;4.2745,4.0424,0;.8679,1.0078,0;5.7456,4.3579,0;-.4337,.2487,0;.8677,-2.0035,0;3.2224,2.9993,0;3.4314,2.0214,0;2.838,2.4058,0;6.9956,1.7745,0;6.2512,1.1068,0;6.9573,1.0685,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;

Duplicates CHEMBL5185146

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185146.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185146.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185146.sdf

Formula	C₁₉H₁₆BrN₅O₂
MW	426.27
InChIKey	UYWAHTTZGWQUAI-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.6212
PSA	120.05
MR	108.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.01201
PM7_Total_Energy_ev	-4293.08894
PM7_Electronic_Energy_ev	-34934.64858
PM7_Dipole_Debye	6.4148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	363.19
PM7_COSMO_Volue_cubic_ang	423.1
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.126
PM7_Global_Hardness_ev	3.563
PM7_Global_Softness_ev	0.280662363177098
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-0.89075
PM7_Electrophilicity_ev	3.897403873140612
OPENEYE_Name	2-amino-6-bromo-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
SMILES	c1cc(c(c(c1C)n2c3c(c(c2N)C(=O)N)nc4cc(ccc4n3)Br)C)O
Canonical_SMILES	Brc1ccc2c(c1)nc1c(n2)n(c(c1C(=O)N)N)c1c(C)ccc(c1C)O
InChI	1/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-11-5-4-10(20)7-12(11)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)/f/h22H2
InChI_3D	1S/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-11-5-4-10(20)7-12(11)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
AuxInfo	1/1/N:18,19,1,4,2,3,5,7,8,14,9,10,13,6,11,12,16,17,15,27,23,24,20,21,22,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s2;s5d9;s6;d7s8;s3d8;s4d5;s11;d6;s6;s7;s8;s10d11;s9d15;s12s15s16;s16;s17;d17;s13;s14;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s23;s23;s24;s24;s26;/rC:4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;;.8679,-1.5035,0;4.4307,-1.3199,0;4.3048,2.7193,0;5.9557,2.185,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;4.9727,1.975,0;6.2709,3.1395,0;0,-1.0057,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7394,-2.2711,0;3.3269,2.5103,0;6.6234,1.4407,0;2.6037,-1.5046,0;2.6012,.5067,0;4.4313,.3108,0;6.0234,-.505,0;5.7175,-2.4793,0;4.07,-3.014,0;7.2488,3.3485,0;-.8653,-1.5069,0;4.2745,4.0424,0;.8679,1.0078,0;5.7456,4.3579,0;-.4337,.2487,0;.8677,-2.0035,0;3.2224,2.9993,0;3.4314,2.0214,0;2.838,2.4058,0;6.9956,1.7745,0;6.2512,1.1068,0;6.9573,1.0685,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;
Duplicates	CHEMBL5185146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185146.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185146.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185146.sdf