CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186944_p7 (2528827)

Formula C₂₃H₃₁N₁₀O

MW 463.56

InChIKey MDEITYPNYDGDSZ-NOLBTMMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.13

logP 2.8878

PSA 136.51

MR 135.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.03572

PM7_Total_Energy_ev -5390.93309

PM7_Electronic_Energy_ev -50517.62643

PM7_Dipole_Debye 28.21817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -4.254

PM7_COSMO_Area_square_ang 477.42

PM7_COSMO_Volue_cubic_ang 569.1

PM7_Electron_Affinity_ev 4.254

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 6.02

PM7_Global_Hardness_ev 3.01

PM7_Global_Softness_ev 0.33222591362126247

PM7_Chemical_Potential_ev -7.264

PM7_Electronigativity_ev 7.264

PM7_Back_Donation_Energy_ev -0.7525

PM7_Electrophilicity_ev 8.765065780730897

OPENEYE_Name 2-[4-[4-[6-amino-5-[6-(isopropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridyl]pyrazol-1-yl]piperidin-1-ium-1-yl]ethanol

SMILES c1c(cnc(c1c2nnc3n2nc(cc3)NC(C)C)N)c4cnn(c4)C5CC[NH+](CC5)CCO

Canonical_SMILES OCC[N@@H+]1CC[C@H](CC1)n1ncc(c1)c1cnc(c(c1)c1nnc2n1nc(cc2)NC(C)C)N

InChI 1/C23H30N10O/c1-15(2)27-20-3-4-21-28-29-23(33(21)30-20)19-11-16(12-25-22(19)24)17-13-26-32(14-17)18-5-7-31(8-6-18)9-10-34/h3-4,11-15,18,34H,5-10H2,1-2H3,(H2,24,25)(H,27,30)/p+1/fC23H31N10O/h27,31H,24H2/q+1

InChI_3D 1S/C23H30N10O/c1-15(2)27-20-3-4-21-28-29-23(33(21)30-20)19-11-16(12-25-22(19)24)17-13-26-32(14-17)18-5-7-31(8-6-18)9-10-34/h3-4,11-15,18,34H,5-10H2,1-2H3,(H2,24,25)(H,27,30)/p+1

AuxInfo 1/1/N:19,20,12,11,14,15,16,17,21,22,1,2,3,4,23,5,7,18,6,13,10,8,9,32,24,25,33,27,26,28,31,29,30,34/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;s3d4s5;d6;s6;;s10;d11;s12;;;s14;s15;s14s15;;;;s21;s19s20;d2s8;d3;d9;d10s26;d13;s4s18s25;s9s10s28;s16s17s21;s8;s13s23;s22;s1;s2;s3;s4;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s32;s32;s33;s34;s31;/rC:2.3347,-3.0136,0;3.6224,-4.1765,0;.9739,-4.601,0;2.1722,-5.6877,0;2.6395,-3.966,0;3.0028,-2.2695,0;1.9682,-4.7072,0;3.9857,-2.4799,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.3589,-8.8968,0;.1561,-7.6465,0;.6345,-9.5937,0;-.5683,-8.3434,0;1.116,-7.9267,0;-2.5129,-2.8843,0;-.5129,-2.8815,0;-.5156,-11.061,0;-.62,-12.0555,0;-1.5129,-2.8829,0;4.3005,-3.4345,0;.56,-5.5118,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.3039,-6.1869,0;1.736,-1.0071,0;-.3328,-9.3205,0;4.6537,-1.7358,0;-1.5143,-1.8829,0;-.7245,-13.05,0;1.8457,-2.9089,0;3.7748,-4.6527,0;.7259,-4.1669,0;2.6284,-5.8924,0;.868,1.0079,0;-.4337,.2487,0;1.8157,-8.6934,0;1.6381,-9.3116,0;-.2476,-7.3514,0;.377,-7.1979,0;1.039,-9.8876,0;.4162,-10.0436,0;-1.0263,-8.5441,0;-.8463,-7.9278,0;1.6148,-7.8923,0;-2.5122,-3.3843,0;-3.0129,-2.885,0;-2.5136,-2.3843,0;-.5122,-3.3815,0;-.5136,-2.3815,0;-.0129,-2.8808,0;-1.0129,-11.0087,0;-.0183,-11.1132,0;-.1228,-12.1077,0;-1.1173,-12.0033,0;-1.5122,-3.3829,0;5.143,-1.8391,0;4.4985,-1.2605,0;-1.9477,-1.6335,0;-.32,-13.3439,0;-.8317,-9.3535,0;

Duplicates CHEMBL5186944_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186944_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186944_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186944_p7.sdf

Formula	C₂₃H₃₁N₁₀O
MW	463.56
InChIKey	MDEITYPNYDGDSZ-NOLBTMMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.13
logP	2.8878
PSA	136.51
MR	135.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.03572
PM7_Total_Energy_ev	-5390.93309
PM7_Electronic_Energy_ev	-50517.62643
PM7_Dipole_Debye	28.21817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-4.254
PM7_COSMO_Area_square_ang	477.42
PM7_COSMO_Volue_cubic_ang	569.1
PM7_Electron_Affinity_ev	4.254
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	6.02
PM7_Global_Hardness_ev	3.01
PM7_Global_Softness_ev	0.33222591362126247
PM7_Chemical_Potential_ev	-7.264
PM7_Electronigativity_ev	7.264
PM7_Back_Donation_Energy_ev	-0.7525
PM7_Electrophilicity_ev	8.765065780730897
OPENEYE_Name	2-[4-[4-[6-amino-5-[6-(isopropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridyl]pyrazol-1-yl]piperidin-1-ium-1-yl]ethanol
SMILES	c1c(cnc(c1c2nnc3n2nc(cc3)NC(C)C)N)c4cnn(c4)C5CC[NH+](CC5)CCO
Canonical_SMILES	OCC[N@@H+]1CC[C@H](CC1)n1ncc(c1)c1cnc(c(c1)c1nnc2n1nc(cc2)NC(C)C)N
InChI	1/C23H30N10O/c1-15(2)27-20-3-4-21-28-29-23(33(21)30-20)19-11-16(12-25-22(19)24)17-13-26-32(14-17)18-5-7-31(8-6-18)9-10-34/h3-4,11-15,18,34H,5-10H2,1-2H3,(H2,24,25)(H,27,30)/p+1/fC23H31N10O/h27,31H,24H2/q+1
InChI_3D	1S/C23H30N10O/c1-15(2)27-20-3-4-21-28-29-23(33(21)30-20)19-11-16(12-25-22(19)24)17-13-26-32(14-17)18-5-7-31(8-6-18)9-10-34/h3-4,11-15,18,34H,5-10H2,1-2H3,(H2,24,25)(H,27,30)/p+1
AuxInfo	1/1/N:19,20,12,11,14,15,16,17,21,22,1,2,3,4,23,5,7,18,6,13,10,8,9,32,24,25,33,27,26,28,31,29,30,34/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;s3d4s5;d6;s6;;s10;d11;s12;;;s14;s15;s14s15;;;;s21;s19s20;d2s8;d3;d9;d10s26;d13;s4s18s25;s9s10s28;s16s17s21;s8;s13s23;s22;s1;s2;s3;s4;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s32;s32;s33;s34;s31;/rC:2.3347,-3.0136,0;3.6224,-4.1765,0;.9739,-4.601,0;2.1722,-5.6877,0;2.6395,-3.966,0;3.0028,-2.2695,0;1.9682,-4.7072,0;3.9857,-2.4799,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.3589,-8.8968,0;.1561,-7.6465,0;.6345,-9.5937,0;-.5683,-8.3434,0;1.116,-7.9267,0;-2.5129,-2.8843,0;-.5129,-2.8815,0;-.5156,-11.061,0;-.62,-12.0555,0;-1.5129,-2.8829,0;4.3005,-3.4345,0;.56,-5.5118,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.3039,-6.1869,0;1.736,-1.0071,0;-.3328,-9.3205,0;4.6537,-1.7358,0;-1.5143,-1.8829,0;-.7245,-13.05,0;1.8457,-2.9089,0;3.7748,-4.6527,0;.7259,-4.1669,0;2.6284,-5.8924,0;.868,1.0079,0;-.4337,.2487,0;1.8157,-8.6934,0;1.6381,-9.3116,0;-.2476,-7.3514,0;.377,-7.1979,0;1.039,-9.8876,0;.4162,-10.0436,0;-1.0263,-8.5441,0;-.8463,-7.9278,0;1.6148,-7.8923,0;-2.5122,-3.3843,0;-3.0129,-2.885,0;-2.5136,-2.3843,0;-.5122,-3.3815,0;-.5136,-2.3815,0;-.0129,-2.8808,0;-1.0129,-11.0087,0;-.0183,-11.1132,0;-.1228,-12.1077,0;-1.1173,-12.0033,0;-1.5122,-3.3829,0;5.143,-1.8391,0;4.4985,-1.2605,0;-1.9477,-1.6335,0;-.32,-13.3439,0;-.8317,-9.3535,0;
Duplicates	CHEMBL5186944_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186944_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186944_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186944_p7.sdf