CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15190_p7 (12292)

Formula C₂₄H₂₇N₈O₂

MW 459.53

InChIKey YBFGSJUVEOYPIS-YCYGVGHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.8885

PSA 119.02

MR 135.652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.69032

PM7_Total_Energy_ev -5382.63122

PM7_Electronic_Energy_ev -47171.01312

PM7_Dipole_Debye 35.57727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 464.83

PM7_COSMO_Volue_cubic_ang 535.51

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 6.347

PM7_Global_Hardness_ev 3.1735

PM7_Global_Softness_ev 0.3151095005514416

PM7_Chemical_Potential_ev -6.9515

PM7_Electronigativity_ev 6.9515

PM7_Back_Donation_Energy_ev -0.793375

PM7_Electrophilicity_ev 7.613573696234441

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

SMILES c1cc(ccc1N2CC3CC2C[NH+]3C(C)C)Nc4c5ncnn5c(cn4)c6cc(oc6)C(=O)N

Canonical_SMILES NC(=O)c1occ(c1)c1cnc(c2n1ncn2)Nc1ccc(cc1)N1C[C@@H]2C[C@H]1C[N@@H+]2C(C)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)/p+1/fC24H27N8O2/h29-30H,25H2/q+1

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-7.0704,-5.0494,0;-6.2596,-6.2081,0;-6.0856,-5.2234,0;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;-6.9834,-4.557,0;-7.1574,-5.5418,0;-7.5628,-4.9624,0;-5.7672,-6.2951,0;-6.752,-6.1211,0;-6.3466,-6.7005,0;-5.9987,-4.731,0;1.0553,4.8215,0;1.847,5.1724,0;1.3003,-2.7539,0;-4.5344,-5.9973,0;

Duplicates DB15190_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p7.sdf

Formula	C₂₄H₂₇N₈O₂
MW	459.53
InChIKey	YBFGSJUVEOYPIS-YCYGVGHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.8885
PSA	119.02
MR	135.652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.69032
PM7_Total_Energy_ev	-5382.63122
PM7_Electronic_Energy_ev	-47171.01312
PM7_Dipole_Debye	35.57727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	464.83
PM7_COSMO_Volue_cubic_ang	535.51
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	6.347
PM7_Global_Hardness_ev	3.1735
PM7_Global_Softness_ev	0.3151095005514416
PM7_Chemical_Potential_ev	-6.9515
PM7_Electronigativity_ev	6.9515
PM7_Back_Donation_Energy_ev	-0.793375
PM7_Electrophilicity_ev	7.613573696234441
OPENEYE_Name	4-[8-[4-[(1~{S},4~{S},5~{R})-5-isopropyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
SMILES	c1cc(ccc1N2CC3CC2C[NH+]3C(C)C)Nc4c5ncnn5c(cn4)c6cc(oc6)C(=O)N
Canonical_SMILES	NC(=O)c1occ(c1)c1cnc(c2n1ncn2)Nc1ccc(cc1)N1C[C@@H]2C[C@H]1C[N@@H+]2C(C)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)/p+1/fC24H27N8O2/h29-30H,25H2/q+1
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-7.0704,-5.0494,0;-6.2596,-6.2081,0;-6.0856,-5.2234,0;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;-6.9834,-4.557,0;-7.1574,-5.5418,0;-7.5628,-4.9624,0;-5.7672,-6.2951,0;-6.752,-6.1211,0;-6.3466,-6.7005,0;-5.9987,-4.731,0;1.0553,4.8215,0;1.847,5.1724,0;1.3003,-2.7539,0;-4.5344,-5.9973,0;
Duplicates	DB15190_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15190_p7.sdf