CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11730_p7 (9435)

Formula C₂₃H₃₁N₈O

MW 435.55

InChIKey RHXHGRAEPCAFML-XJPNTWKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.4774

PSA 95.79

MR 133.462

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.26808

PM7_Total_Energy_ev -5020.04182

PM7_Electronic_Energy_ev -45631.0556

PM7_Dipole_Debye 39.08181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 455.08

PM7_COSMO_Volue_cubic_ang 523.36

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 6.116

PM7_Global_Hardness_ev 3.058

PM7_Global_Softness_ev 0.3270111183780249

PM7_Chemical_Potential_ev -7.047

PM7_Electronigativity_ev 7.047

PM7_Back_Donation_Energy_ev -0.7645

PM7_Electrophilicity_ev 8.119720241988228

OPENEYE_Name 7-cyclopentyl-~{N},~{N}-dimethyl-2-[(5-piperazin-4-ium-1-yl-2-pyridyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

SMILES c1cc(ncc1N2CC[NH2+]CC2)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CC[NH2+]CC1)C

InChI 1/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)/p+1/fC23H31N8O/h24,27H/q+1

InChI_3D 1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)/p+1

AuxInfo 1/1/N:22,23,13,14,15,16,1,2,17,18,19,20,3,4,5,6,21,7,8,10,9,12,11,28,24,25,30,26,31,29,27,32/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3d4;s1d5;d3;s6;s2;;s8;;s13;s13;s14;;;s17;s18;s15s16;;;s5d10;s4d11;d9s11;s8s9s21;s17s18;s7s19s20;s10s11;s12s22s23;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;s30;s28;/rC:-5.291,.1848,0;-4.4243,-.314,0;;-1.8258,.1969,0;-6.1608,-1.3165,0;-.9578,-.311,0;-6.1593,-.3113,0;.592,-.8146,0;-.9578,-1.3181,0;-4.4258,-1.3192,0;-2.6938,-1.3168,0;1.592,-.8145,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-8.7589,.1966,0;-7.887,1.6964,0;-7.8899,-.3085,0;-7.018,1.1912,0;.5407,-3.2938,0;3.0919,.0516,0;1.5919,.9175,0;-5.2941,-1.8256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-8.7617,1.2016,0;-7.0238,.1913,0;-3.5591,-1.818,0;2.0919,.0515,0;2.0921,-1.6805,0;-5.2902,.6848,0;-3.9913,-.0641,0;.1545,.4755,0;-1.8258,.6969,0;-6.595,-1.5646,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-8.9304,-.273,0;-9.2514,.283,0;-8.2057,2.0816,0;-7.5637,2.0778,0;-7.569,-.6919,0;-8.2121,-.6909,0;-6.8452,1.6604,0;-6.5261,1.102,0;.9971,-3.0895,0;3.092,-.4484,0;3.0919,.5516,0;3.5919,.0516,0;2.0249,1.1675,0;1.1589,.6675,0;1.3419,1.3505,0;-9.2542,1.1153,0;-3.5584,-2.318,0;-8.9304,1.6723,0;

Duplicates DB11730_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11730_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11730_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11730_p7.sdf

Formula	C₂₃H₃₁N₈O
MW	435.55
InChIKey	RHXHGRAEPCAFML-XJPNTWKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.4774
PSA	95.79
MR	133.462
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.26808
PM7_Total_Energy_ev	-5020.04182
PM7_Electronic_Energy_ev	-45631.0556
PM7_Dipole_Debye	39.08181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	455.08
PM7_COSMO_Volue_cubic_ang	523.36
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	6.116
PM7_Global_Hardness_ev	3.058
PM7_Global_Softness_ev	0.3270111183780249
PM7_Chemical_Potential_ev	-7.047
PM7_Electronigativity_ev	7.047
PM7_Back_Donation_Energy_ev	-0.7645
PM7_Electrophilicity_ev	8.119720241988228
OPENEYE_Name	7-cyclopentyl-~{N},~{N}-dimethyl-2-[(5-piperazin-4-ium-1-yl-2-pyridyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cc(ncc1N2CC[NH2+]CC2)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CC[NH2+]CC1)C
InChI	1/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)/p+1/fC23H31N8O/h24,27H/q+1
InChI_3D	1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)/p+1
AuxInfo	1/1/N:22,23,13,14,15,16,1,2,17,18,19,20,3,4,5,6,21,7,8,10,9,12,11,28,24,25,30,26,31,29,27,32/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3d4;s1d5;d3;s6;s2;;s8;;s13;s13;s14;;;s17;s18;s15s16;;;s5d10;s4d11;d9s11;s8s9s21;s17s18;s7s19s20;s10s11;s12s22s23;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;s30;s28;/rC:-5.291,.1848,0;-4.4243,-.314,0;;-1.8258,.1969,0;-6.1608,-1.3165,0;-.9578,-.311,0;-6.1593,-.3113,0;.592,-.8146,0;-.9578,-1.3181,0;-4.4258,-1.3192,0;-2.6938,-1.3168,0;1.592,-.8145,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-8.7589,.1966,0;-7.887,1.6964,0;-7.8899,-.3085,0;-7.018,1.1912,0;.5407,-3.2938,0;3.0919,.0516,0;1.5919,.9175,0;-5.2941,-1.8256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-8.7617,1.2016,0;-7.0238,.1913,0;-3.5591,-1.818,0;2.0919,.0515,0;2.0921,-1.6805,0;-5.2902,.6848,0;-3.9913,-.0641,0;.1545,.4755,0;-1.8258,.6969,0;-6.595,-1.5646,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-8.9304,-.273,0;-9.2514,.283,0;-8.2057,2.0816,0;-7.5637,2.0778,0;-7.569,-.6919,0;-8.2121,-.6909,0;-6.8452,1.6604,0;-6.5261,1.102,0;.9971,-3.0895,0;3.092,-.4484,0;3.0919,.5516,0;3.5919,.0516,0;2.0249,1.1675,0;1.1589,.6675,0;1.3419,1.3505,0;-9.2542,1.1153,0;-3.5584,-2.318,0;-8.9304,1.6723,0;
Duplicates	DB11730_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11730_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11730_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11730_p7.sdf