CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192450_p0_t1 (2534834)

Formula C₁₈H₂₁N₆O

MW 337.4

InChIKey RSEVMSVAXAZESV-YYVZRJGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.0087

PSA 78.35

MR 104.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.99734

PM7_Total_Energy_ev -3897.61885

PM7_Electronic_Energy_ev -29927.0552

PM7_Dipole_Debye 11.84635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.433

PM7_LUMO_Energy_ev -4.357

PM7_COSMO_Area_square_ang 361.53

PM7_COSMO_Volue_cubic_ang 400.68

PM7_Electron_Affinity_ev 4.357

PM7_Ionization_Energy_ev 11.433

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -7.895

PM7_Electronigativity_ev 7.895

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 8.808793810062182

OPENEYE_Name 2-(4-phenylpiperazin-1-ium-1-yl)-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)acetamide

SMILES c1ccc(cc1)N2CC[NH+](CC2)CC(=O)Nc3c4cccnc4n[nH]3

Canonical_SMILES O=C(Nc1[nH]nc2c1cccn2)C[NH+]1CCN(CC1)c1ccccc1

InChI 1/C18H20N6O/c25-16(20-18-15-7-4-8-19-17(15)21-22-18)13-23-9-11-24(12-10-23)14-5-2-1-3-6-14/h1-8H,9-13H2,(H2,19,20,21,22,25)/p+1/fC18H21N6O/h20,22-23H/q+1

InChI_3D 1S/C18H20N6O/c25-16(20-18-15-7-4-8-19-17(15)21-22-18)13-23-9-11-24(12-10-23)14-5-2-1-3-6-14/h1-8H,9-13H2,(H2,19,20,21,22,25)/p+1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,16,17,14,15,18,10,9,13,11,12,19,23,20,21,24,22,25/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;s9;d9;;;;s14;s15;s13;d8s11;d11;s12s20;s10s14s15;s12s13;s16s17s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s23;s24;/rC:2.9413,8.7368,0;2.3249,7.9493,0;3.9323,8.6023,0;;.868,.5079,0;2.7032,7.018,0;4.3106,7.671,0;0,-1.0058,0;1.736,0,0;3.698,6.8742,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;3.458,5.1602,0;5.0652,5.8131,0;3.8363,4.229,0;5.4435,4.8819,0;4.2901,2.421,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.0743,5.9477,0;3.0029,1.262,0;4.8309,4.0853,0;4.6501,.7268,0;2.7532,9.2,0;1.8297,8.0187,0;4.2388,8.9974,0;-.4337,.2487,0;.868,1.0079,0;2.3949,6.6244,0;4.8061,7.6038,0;-.4327,-1.2564,0;3.1234,5.5318,0;3.0342,4.8949,0;5.554,5.9185,0;5.0459,6.3128,0;3.3472,4.1251,0;3.8527,3.7293,0;5.7802,4.5123,0;5.8665,5.1485,0;4.7656,2.2664,0;3.8145,2.5755,0;3.7858,-.5036,0;2.6683,1.6336,0;5.2733,3.8522,0;

Duplicates CHEMBL5192450_p0_t1;CHEMBL5192450_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t1.sdf

Formula	C₁₈H₂₁N₆O
MW	337.4
InChIKey	RSEVMSVAXAZESV-YYVZRJGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.0087
PSA	78.35
MR	104.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.99734
PM7_Total_Energy_ev	-3897.61885
PM7_Electronic_Energy_ev	-29927.0552
PM7_Dipole_Debye	11.84635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.433
PM7_LUMO_Energy_ev	-4.357
PM7_COSMO_Area_square_ang	361.53
PM7_COSMO_Volue_cubic_ang	400.68
PM7_Electron_Affinity_ev	4.357
PM7_Ionization_Energy_ev	11.433
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-7.895
PM7_Electronigativity_ev	7.895
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	8.808793810062182
OPENEYE_Name	2-(4-phenylpiperazin-1-ium-1-yl)-~{N}-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)acetamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CC(=O)Nc3c4cccnc4n[nH]3
Canonical_SMILES	O=C(Nc1[nH]nc2c1cccn2)C[NH+]1CCN(CC1)c1ccccc1
InChI	1/C18H20N6O/c25-16(20-18-15-7-4-8-19-17(15)21-22-18)13-23-9-11-24(12-10-23)14-5-2-1-3-6-14/h1-8H,9-13H2,(H2,19,20,21,22,25)/p+1/fC18H21N6O/h20,22-23H/q+1
InChI_3D	1S/C18H20N6O/c25-16(20-18-15-7-4-8-19-17(15)21-22-18)13-23-9-11-24(12-10-23)14-5-2-1-3-6-14/h1-8H,9-13H2,(H2,19,20,21,22,25)/p+1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,16,17,14,15,18,10,9,13,11,12,19,23,20,21,24,22,25/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;s9;d9;;;;s14;s15;s13;d8s11;d11;s12s20;s10s14s15;s12s13;s16s17s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s23;s24;/rC:2.9413,8.7368,0;2.3249,7.9493,0;3.9323,8.6023,0;;.868,.5079,0;2.7032,7.018,0;4.3106,7.671,0;0,-1.0058,0;1.736,0,0;3.698,6.8742,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;3.458,5.1602,0;5.0652,5.8131,0;3.8363,4.229,0;5.4435,4.8819,0;4.2901,2.421,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.0743,5.9477,0;3.0029,1.262,0;4.8309,4.0853,0;4.6501,.7268,0;2.7532,9.2,0;1.8297,8.0187,0;4.2388,8.9974,0;-.4337,.2487,0;.868,1.0079,0;2.3949,6.6244,0;4.8061,7.6038,0;-.4327,-1.2564,0;3.1234,5.5318,0;3.0342,4.8949,0;5.554,5.9185,0;5.0459,6.3128,0;3.3472,4.1251,0;3.8527,3.7293,0;5.7802,4.5123,0;5.8665,5.1485,0;4.7656,2.2664,0;3.8145,2.5755,0;3.7858,-.5036,0;2.6683,1.6336,0;5.2733,3.8522,0;
Duplicates	CHEMBL5192450_p0_t1;CHEMBL5192450_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t1.sdf