CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06075 (5638)

Formula C₂₆H₂₃N₅O

MW 421.5

InChIKey PKCDDUHJAFVJJB-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 5.4033

PSA 89.33

MR 126.844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.86908

PM7_Total_Energy_ev -4728.12951

PM7_Electronic_Energy_ev -41305.26794

PM7_Dipole_Debye 2.68607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 435.44

PM7_COSMO_Volue_cubic_ang 501.24

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 3.1877607025246983

OPENEYE_Name 3-[8-amino-1-(2-phenyl-7-quinolyl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutanol

SMILES c1ccc(cc1)c2ccc3ccc(cc3n2)c4c5c(nccn5c(n4)C6CC(C6)(C)O)N

Canonical_SMILES Nc1nccn2c1c(nc2[C@@H]1C[C@](C1)(C)O)c1ccc2c(c1)nc(cc2)c1ccccc1

InChI 1/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/f/h27H2

InChI_3D 1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+

AuxInfo 1/1/N:26,1,2,3,6,7,4,8,5,9,19,20,10,22,23,12,11,13,24,15,14,16,17,21,18,25,31,29,27,28,30,32/E:(3,4)(5,6)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;s4s5;d6s7;s8d10;s10d11;s9s12;s13;d16;;;d19;s17;;;s18s22s23;s22s23;s25;s14d15;s16d18;s19d21;s17s18s20;s21;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s23;s23;s24;s26;s26;s26;s31;s31;s32;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;2.6039,-.5053,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;.8707,1.5185,0;1.7371,0,0;4.3535,1.4968,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5181,1.8794,0;-1.6264,2.8807,0;-3.1129,2.2135,0;-2.2561,4.7863,0;-2.9312,4.0409,0;-.9624,3.6284,0;-5.1013,1.9986,0;-4.2146,3.1003,0;-4.1071,2.1061,0;-5.2088,2.9928,0;-6.9487,2.8048,0;2.6125,1.5125,0;-2.437,1.4671,0;-1.2717,4.5801,0;-2.6121,3.0872,0;.0165,3.4239,0;-5.3162,3.987,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;2.6011,-1.0053,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;-2.4106,5.2618,0;-3.4206,4.1434,0;-5.0476,1.5015,0;-5.5984,1.9449,0;-4.2683,3.5974,0;-3.7175,3.154,0;-4.0534,1.609,0;-6.8949,2.3077,0;-7.0024,3.3019,0;-7.4458,2.751,0;.1727,2.9489,0;.3498,3.7966,0;-5.7736,4.1891,0;

Duplicates DB06075

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06075.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06075.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06075.sdf

Formula	C₂₆H₂₃N₅O
MW	421.5
InChIKey	PKCDDUHJAFVJJB-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	5.4033
PSA	89.33
MR	126.844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.86908
PM7_Total_Energy_ev	-4728.12951
PM7_Electronic_Energy_ev	-41305.26794
PM7_Dipole_Debye	2.68607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	435.44
PM7_COSMO_Volue_cubic_ang	501.24
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	3.1877607025246983
OPENEYE_Name	3-[8-amino-1-(2-phenyl-7-quinolyl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutanol
SMILES	c1ccc(cc1)c2ccc3ccc(cc3n2)c4c5c(nccn5c(n4)C6CC(C6)(C)O)N
Canonical_SMILES	Nc1nccn2c1c(nc2[C@@H]1C[C@](C1)(C)O)c1ccc2c(c1)nc(cc2)c1ccccc1
InChI	1/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/f/h27H2
InChI_3D	1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+
AuxInfo	1/1/N:26,1,2,3,6,7,4,8,5,9,19,20,10,22,23,12,11,13,24,15,14,16,17,21,18,25,31,29,27,28,30,32/E:(3,4)(5,6)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;s4s5;d6s7;s8d10;s10d11;s9s12;s13;d16;;;d19;s17;;;s18s22s23;s22s23;s25;s14d15;s16d18;s19d21;s17s18s20;s21;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s23;s23;s24;s26;s26;s26;s31;s31;s32;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;2.6039,-.5053,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;.8707,1.5185,0;1.7371,0,0;4.3535,1.4968,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5181,1.8794,0;-1.6264,2.8807,0;-3.1129,2.2135,0;-2.2561,4.7863,0;-2.9312,4.0409,0;-.9624,3.6284,0;-5.1013,1.9986,0;-4.2146,3.1003,0;-4.1071,2.1061,0;-5.2088,2.9928,0;-6.9487,2.8048,0;2.6125,1.5125,0;-2.437,1.4671,0;-1.2717,4.5801,0;-2.6121,3.0872,0;.0165,3.4239,0;-5.3162,3.987,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;2.6011,-1.0053,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;-2.4106,5.2618,0;-3.4206,4.1434,0;-5.0476,1.5015,0;-5.5984,1.9449,0;-4.2683,3.5974,0;-3.7175,3.154,0;-4.0534,1.609,0;-6.8949,2.3077,0;-7.0024,3.3019,0;-7.4458,2.751,0;.1727,2.9489,0;.3498,3.7966,0;-5.7736,4.1891,0;
Duplicates	DB06075
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06075.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06075.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06075.sdf