CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190401_p7 (2532617)

Formula C₂₀H₃₁N₈

MW 383.52

InChIKey HNOLTAKAPDKZRY-ARYGOKEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.8373

PSA 102.13

MR 121.59

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.57522

PM7_Total_Energy_ev -4357.18777

PM7_Electronic_Energy_ev -39598.05088

PM7_Dipole_Debye 15.94908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev -3.37

PM7_COSMO_Area_square_ang 415.72

PM7_COSMO_Volue_cubic_ang 486.72

PM7_Electron_Affinity_ev 3.37

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 6.975

PM7_Global_Hardness_ev 3.4875

PM7_Global_Softness_ev 0.2867383512544803

PM7_Chemical_Potential_ev -6.8575

PM7_Electronigativity_ev 6.8575

PM7_Back_Donation_Energy_ev -0.871875

PM7_Electrophilicity_ev 6.741979390681004

OPENEYE_Name ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-2-[(1~{R},3~{R})-3-isopropylpiperazin-4-ium-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1c[nH]c2c1c(nc(n2)N3CC[NH2+]C(C3)C(C)C)Nc4cc([nH]n4)C(C)(C)C

Canonical_SMILES CC([C@H]1[NH2+]CCN(C1)c1nc(Nc2n[nH]c(c2)C(C)(C)C)c2c(n1)[nH]cc2)C

InChI 1/C20H30N8/c1-12(2)14-11-28(9-8-21-14)19-24-17-13(6-7-22-17)18(25-19)23-16-10-15(26-27-16)20(3,4)5/h6-7,10,12,14,21H,8-9,11H2,1-5H3,(H3,22,23,24,25,26,27)/p+1/fC20H31N8/h21-23,26H/q+1

InChI_3D 1S/C20H30N8/c1-12(2)14-11-28(9-8-21-14)19-24-17-13(6-7-22-17)18(25-19)23-16-10-15(26-27-16)20(3,4)5/h6-7,10,12,14,21H,8-9,11H2,1-5H3,(H3,22,23,24,25,26,27)/p+1/t14-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,3,10,11,2,12,19,4,13,5,7,6,8,9,20,26,24,28,21,22,25,23,27/E:(1,2)(3,4,5)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4;s2;s4;;;s10;;s12;;;;;;s13s14s15;s5s16s17s18;s6d9;d8s9;d7;s3s6;s5s23;s10s13;s9s11s12;s7s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;s26;s28;s26;/rC:;-3.4428,3.0667,0;.592,-.8146,0;-.9578,-.311,0;-4.4224,3.2753,0;-.9578,-1.3181,0;-3.3413,2.0719,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.2942,-1.8206,0;-4.4245,-1.3168,0;-3.555,-2.818,0;-4.4247,-3.3218,0;-4.7731,-5.307,0;-6.1813,-5.4377,0;-4.2174,5.2804,0;-5.5368,5.7894,0;-6.0458,4.4699,0;-5.5425,-4.6682,0;-5.1316,4.8751,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-4.254,1.6622,0;0,-1.6294,0;-4.9256,2.4093,0;-5.2986,-2.8256,0;-3.5591,-1.818,0;-1.8258,1.1969,0;.1545,.4755,0;-3.0707,3.4006,0;1.092,-.8146,0;-5.465,-1.3507,0;-5.7868,-1.9062,0;-4.1029,-.934,0;-4.746,-.934,0;-3.3829,-3.2874,0;-3.0628,-2.7296,0;-4.102,-3.7037,0;-4.4537,-4.9223,0;-5.0925,-5.6917,0;-4.3884,-5.6264,0;-5.7966,-5.757,0;-6.566,-5.1183,0;-6.5006,-5.8224,0;-4.0147,4.8233,0;-4.42,5.7375,0;-3.7603,5.483,0;-5.0797,5.992,0;-5.9939,5.5867,0;-5.7395,6.2465,0;-6.2484,4.927,0;-5.8432,4.0128,0;-6.5029,4.2673,0;-5.9272,-4.3489,0;.1545,-2.1049,0;-5.423,2.358,0;-5.791,-2.7385,0;-1.3928,1.4469,0;-5.468,-3.296,0;

Duplicates CHEMBL5190401_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190401_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190401_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190401_p7.sdf

Formula	C₂₀H₃₁N₈
MW	383.52
InChIKey	HNOLTAKAPDKZRY-ARYGOKEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.8373
PSA	102.13
MR	121.59
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.57522
PM7_Total_Energy_ev	-4357.18777
PM7_Electronic_Energy_ev	-39598.05088
PM7_Dipole_Debye	15.94908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	-3.37
PM7_COSMO_Area_square_ang	415.72
PM7_COSMO_Volue_cubic_ang	486.72
PM7_Electron_Affinity_ev	3.37
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	6.975
PM7_Global_Hardness_ev	3.4875
PM7_Global_Softness_ev	0.2867383512544803
PM7_Chemical_Potential_ev	-6.8575
PM7_Electronigativity_ev	6.8575
PM7_Back_Donation_Energy_ev	-0.871875
PM7_Electrophilicity_ev	6.741979390681004
OPENEYE_Name	~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-2-[(1~{R},3~{R})-3-isopropylpiperazin-4-ium-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1c[nH]c2c1c(nc(n2)N3CC[NH2+]C(C3)C(C)C)Nc4cc([nH]n4)C(C)(C)C
Canonical_SMILES	CC([C@H]1[NH2+]CCN(C1)c1nc(Nc2n[nH]c(c2)C(C)(C)C)c2c(n1)[nH]cc2)C
InChI	1/C20H30N8/c1-12(2)14-11-28(9-8-21-14)19-24-17-13(6-7-22-17)18(25-19)23-16-10-15(26-27-16)20(3,4)5/h6-7,10,12,14,21H,8-9,11H2,1-5H3,(H3,22,23,24,25,26,27)/p+1/fC20H31N8/h21-23,26H/q+1
InChI_3D	1S/C20H30N8/c1-12(2)14-11-28(9-8-21-14)19-24-17-13(6-7-22-17)18(25-19)23-16-10-15(26-27-16)20(3,4)5/h6-7,10,12,14,21H,8-9,11H2,1-5H3,(H3,22,23,24,25,26,27)/p+1/t14-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,3,10,11,2,12,19,4,13,5,7,6,8,9,20,26,24,28,21,22,25,23,27/E:(1,2)(3,4,5)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4;s2;s4;;;s10;;s12;;;;;;s13s14s15;s5s16s17s18;s6d9;d8s9;d7;s3s6;s5s23;s10s13;s9s11s12;s7s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;s26;s28;s26;/rC:;-3.4428,3.0667,0;.592,-.8146,0;-.9578,-.311,0;-4.4224,3.2753,0;-.9578,-1.3181,0;-3.3413,2.0719,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.2942,-1.8206,0;-4.4245,-1.3168,0;-3.555,-2.818,0;-4.4247,-3.3218,0;-4.7731,-5.307,0;-6.1813,-5.4377,0;-4.2174,5.2804,0;-5.5368,5.7894,0;-6.0458,4.4699,0;-5.5425,-4.6682,0;-5.1316,4.8751,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-4.254,1.6622,0;0,-1.6294,0;-4.9256,2.4093,0;-5.2986,-2.8256,0;-3.5591,-1.818,0;-1.8258,1.1969,0;.1545,.4755,0;-3.0707,3.4006,0;1.092,-.8146,0;-5.465,-1.3507,0;-5.7868,-1.9062,0;-4.1029,-.934,0;-4.746,-.934,0;-3.3829,-3.2874,0;-3.0628,-2.7296,0;-4.102,-3.7037,0;-4.4537,-4.9223,0;-5.0925,-5.6917,0;-4.3884,-5.6264,0;-5.7966,-5.757,0;-6.566,-5.1183,0;-6.5006,-5.8224,0;-4.0147,4.8233,0;-4.42,5.7375,0;-3.7603,5.483,0;-5.0797,5.992,0;-5.9939,5.5867,0;-5.7395,6.2465,0;-6.2484,4.927,0;-5.8432,4.0128,0;-6.5029,4.2673,0;-5.9272,-4.3489,0;.1545,-2.1049,0;-5.423,2.358,0;-5.791,-2.7385,0;-1.3928,1.4469,0;-5.468,-3.296,0;
Duplicates	CHEMBL5190401_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190401_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190401_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190401_p7.sdf