CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194136 (107457)

Formula C₁₆H₁₈BrN₅

MW 360.26

InChIKey FTICVONBLRGQJW-DZQCGVKKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.098

PSA 69.62

MR 92.4464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.01595

PM7_Total_Energy_ev -3360.90699

PM7_Electronic_Energy_ev -26294.42407

PM7_Dipole_Debye 2.67394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 326.15

PM7_COSMO_Volue_cubic_ang 380.68

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.557088747784997

OPENEYE_Name 3-[(3-bromophenyl)methyl]-1-~{tert}-butyl-pyrazolo[5,4-d]pyrimidin-4-amine

SMILES c1cc(cc(c1)Br)Cc2c3c(ncnc3N)n(n2)C(C)(C)C

Canonical_SMILES Brc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C

InChI 1/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)

AuxInfo 1/1/N:12,13,14,1,2,3,4,15,5,7,8,9,6,11,10,16,22,21,18,17,19,20/E:(1,2,3)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6;d6;s6;;;;s7s9;s12s13s14;d5s10;s5d11;d9;s10s16s19;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;s21;/rC:2.0808,3.4018,0;1.7759,2.4494,0;3.0637,3.6122,0;3.4268,1.9156,0;-.868,-1.5137,0;.868,-.5079,0;2.4439,1.7052,0;3.7417,2.8701,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,.7541,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.7196,3.0794,0;1.7451,3.7724,0;1.2869,2.3447,0;3.2161,4.0883,0;3.7608,1.5435,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.6104,.5996,0;1.6593,.9087,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI194136

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194136.sdf

Formula	C₁₆H₁₈BrN₅
MW	360.26
InChIKey	FTICVONBLRGQJW-DZQCGVKKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.098
PSA	69.62
MR	92.4464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.01595
PM7_Total_Energy_ev	-3360.90699
PM7_Electronic_Energy_ev	-26294.42407
PM7_Dipole_Debye	2.67394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	326.15
PM7_COSMO_Volue_cubic_ang	380.68
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.557088747784997
OPENEYE_Name	3-[(3-bromophenyl)methyl]-1-~{tert}-butyl-pyrazolo[5,4-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Br)Cc2c3c(ncnc3N)n(n2)C(C)(C)C
Canonical_SMILES	Brc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
InChI	1/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
AuxInfo	1/1/N:12,13,14,1,2,3,4,15,5,7,8,9,6,11,10,16,22,21,18,17,19,20/E:(1,2,3)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6;d6;s6;;;;s7s9;s12s13s14;d5s10;s5d11;d9;s10s16s19;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;s21;/rC:2.0808,3.4018,0;1.7759,2.4494,0;3.0637,3.6122,0;3.4268,1.9156,0;-.868,-1.5137,0;.868,-.5079,0;2.4439,1.7052,0;3.7417,2.8701,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,.7541,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.7196,3.0794,0;1.7451,3.7724,0;1.2869,2.3447,0;3.2161,4.0883,0;3.7608,1.5435,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.6104,.5996,0;1.6593,.9087,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI194136
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194136.sdf