CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15190_p0 (12291)

Formula C₂₄H₂₆N₈O₂

MW 458.52

InChIKey YBFGSJUVEOYPIS-GLLRKLDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.6743

PSA 117.82

MR 134.69

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.71523

PM7_Total_Energy_ev -5375.43142

PM7_Electronic_Energy_ev -46606.46293

PM7_Dipole_Debye 6.27846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.664

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 463.69

PM7_COSMO_Volue_cubic_ang 530.45

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 7.664

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 2.898740133576199

OPENEYE_Name 4-[8-[4-[(1~{S},4~{S},5~{R})-5-isopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide

SMILES c1cc(ccc1N2CC3CC2CN3C(C)C)Nc4c5ncnn5c(cn4)c6cc(oc6)C(=O)N

Canonical_SMILES CC(N1C[C@@H]2C[C@H]1CN2c1ccc(cc1)Nc1ncc(n2c1ncn2)c1coc(c1)C(=O)N)C

InChI 1/C24H26N8O2/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29)/f/h29H,25H2

InChI_3D 1S/C24H26N8O2/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29)/t18-,19-/m0/s1

AuxInfo 1/1/N:22,23,3,4,1,2,5,17,13,19,18,6,7,24,8,10,9,20,21,14,11,16,15,12,31,27,25,26,32,30,29,28,33,34/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5d6;s1d2;s3d4;d5;;;s8d13;s12;s11;;;;s17s18;s17s19;;;s22s23;s7d12;d7;s13d15;s12s14s26;s9s18s21;s19s20s24;s16;s10s15;d16;s6s11;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s31;s31;s32;/rC:-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;1.6789,2.0956,0;.057,2.0956,0;3.2858,-.5036,0;.868,1.5079,0;-1.7405,-4.0074,0;.0011,-3.0032,0;1.3686,3.0461,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;1.9577,3.8542,0;-3.0533,-5.0065,0;-2.6051,-5.5249,0;-4.364,-4.5098,0;-3.4829,-6.0406,0;-3.4714,-4.0046,0;-6.7457,-6.8997,0;-5.3802,-7.2675,0;-5.879,-6.4008,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;-2.6068,-4.5069,0;-4.3623,-5.5278,0;1.5524,4.7684,0;.8674,-2.5037,0;2.952,3.7481,0;.3682,3.0508,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;2.1545,1.9411,0;-.4185,1.941,0;3.7858,-.5036,0;-.4337,.2487,0;-2.6565,-5.3108,0;-2.657,-4.7015,0;-2.4315,-5.9938,0;-2.113,-5.4363,0;-4.5326,-4.0391,0;-4.8566,-4.5958,0;-3.4821,-6.5406,0;-3.4686,-3.5046,0;-6.9951,-6.4663,0;-6.4963,-7.333,0;-7.179,-7.1491,0;-5.8135,-7.5169,0;-4.9468,-7.0181,0;-5.1307,-7.7008,0;-6.1285,-5.9675,0;1.0553,4.8215,0;1.847,5.1724,0;1.3003,-2.7539,0;

Duplicates DB15190_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p0.sdf

Formula	C₂₄H₂₆N₈O₂
MW	458.52
InChIKey	YBFGSJUVEOYPIS-GLLRKLDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.6743
PSA	117.82
MR	134.69
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.71523
PM7_Total_Energy_ev	-5375.43142
PM7_Electronic_Energy_ev	-46606.46293
PM7_Dipole_Debye	6.27846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.664
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	463.69
PM7_COSMO_Volue_cubic_ang	530.45
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	7.664
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	2.898740133576199
OPENEYE_Name	4-[8-[4-[(1~{S},4~{S},5~{R})-5-isopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
SMILES	c1cc(ccc1N2CC3CC2CN3C(C)C)Nc4c5ncnn5c(cn4)c6cc(oc6)C(=O)N
Canonical_SMILES	CC(N1C[C@@H]2C[C@H]1CN2c1ccc(cc1)Nc1ncc(n2c1ncn2)c1coc(c1)C(=O)N)C
InChI	1/C24H26N8O2/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29)/f/h29H,25H2
InChI_3D	1S/C24H26N8O2/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29)/t18-,19-/m0/s1
AuxInfo	1/1/N:22,23,3,4,1,2,5,17,13,19,18,6,7,24,8,10,9,20,21,14,11,16,15,12,31,27,25,26,32,30,29,28,33,34/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5d6;s1d2;s3d4;d5;;;s8d13;s12;s11;;;;s17s18;s17s19;;;s22s23;s7d12;d7;s13d15;s12s14s26;s9s18s21;s19s20s24;s16;s10s15;d16;s6s11;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s31;s31;s32;/rC:-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;1.6789,2.0956,0;.057,2.0956,0;3.2858,-.5036,0;.868,1.5079,0;-1.7405,-4.0074,0;.0011,-3.0032,0;1.3686,3.0461,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;1.9577,3.8542,0;-3.0533,-5.0065,0;-2.6051,-5.5249,0;-4.364,-4.5098,0;-3.4829,-6.0406,0;-3.4714,-4.0046,0;-6.7457,-6.8997,0;-5.3802,-7.2675,0;-5.879,-6.4008,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;-2.6068,-4.5069,0;-4.3623,-5.5278,0;1.5524,4.7684,0;.8674,-2.5037,0;2.952,3.7481,0;.3682,3.0508,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;2.1545,1.9411,0;-.4185,1.941,0;3.7858,-.5036,0;-.4337,.2487,0;-2.6565,-5.3108,0;-2.657,-4.7015,0;-2.4315,-5.9938,0;-2.113,-5.4363,0;-4.5326,-4.0391,0;-4.8566,-4.5958,0;-3.4821,-6.5406,0;-3.4686,-3.5046,0;-6.9951,-6.4663,0;-6.4963,-7.333,0;-7.179,-7.1491,0;-5.8135,-7.5169,0;-4.9468,-7.0181,0;-5.1307,-7.7008,0;-6.1285,-5.9675,0;1.0553,4.8215,0;1.847,5.1724,0;1.3003,-2.7539,0;
Duplicates	DB15190_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p0.sdf