CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192450_p0_t0 (2534833)

Formula C₁₈H₂₀N₆O

MW 336.4

InChIKey RSEVMSVAXAZESV-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.7945

PSA 77.15

MR 103.982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.45211

PM7_Total_Energy_ev -3890.85355

PM7_Electronic_Energy_ev -29835.03068

PM7_Dipole_Debye 5.73387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.194

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 359.71

PM7_COSMO_Volue_cubic_ang 401.59

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.194

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 2.923919834882753

OPENEYE_Name 2-(4-phenylpiperazin-1-yl)-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)acetamide

SMILES c1ccc(cc1)N2CCN(CC2)CC(=O)Nc3c4cccnc4[nH]n3

Canonical_SMILES O=C(Nc1n[nH]c2c1cccn2)CN1CCN(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)/f/h20-21H

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)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,16,17,14,15,18,10,9,13,11,12,19,24,21,20,23,22,25/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;;;;s14;s15;s13;d8s11;d12;s11s20;s10s14s15;s16s17s18;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s24;/rC:6.1507,8.1468,0;5.1719,7.9418,0;6.822,7.4056,0;;.868,.5079,0;4.8613,6.9858,0;6.5113,6.4496,0;0,-1.0058,0;1.736,0,0;5.5294,6.2349,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;4.2416,5.0786,0;5.8915,4.5425,0;3.931,4.1227,0;5.5809,3.5866,0;4.2901,2.421,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.2204,5.2838,0;4.5991,3.372,0;3.0029,1.262,0;4.6501,.7268,0;6.3053,8.6224,0;4.8379,8.3139,0;7.3109,7.5102,0;-.4337,.2487,0;.868,1.0079,0;4.3719,6.8833,0;6.847,6.079,0;-.4327,-1.2564,0;4.2251,5.5784,0;3.7466,5.1487,0;6.3332,4.3081,0;6.1986,4.9371,0;3.49,4.3583,0;3.6217,3.7299,0;5.6002,3.087,0;6.0762,3.5179,0;4.7656,2.2664,0;3.8145,2.5755,0;2.8483,-1.7939,0;2.6683,1.6336,0;

Duplicates CHEMBL5192450_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t0.sdf

Formula	C₁₈H₂₀N₆O
MW	336.4
InChIKey	RSEVMSVAXAZESV-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.7945
PSA	77.15
MR	103.982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.45211
PM7_Total_Energy_ev	-3890.85355
PM7_Electronic_Energy_ev	-29835.03068
PM7_Dipole_Debye	5.73387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.194
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	359.71
PM7_COSMO_Volue_cubic_ang	401.59
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.194
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	2.923919834882753
OPENEYE_Name	2-(4-phenylpiperazin-1-yl)-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)acetamide
SMILES	c1ccc(cc1)N2CCN(CC2)CC(=O)Nc3c4cccnc4[nH]n3
Canonical_SMILES	O=C(Nc1n[nH]c2c1cccn2)CN1CCN(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)/f/h20-21H
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)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,16,17,14,15,18,10,9,13,11,12,19,24,21,20,23,22,25/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;;;;s14;s15;s13;d8s11;d12;s11s20;s10s14s15;s16s17s18;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s24;/rC:6.1507,8.1468,0;5.1719,7.9418,0;6.822,7.4056,0;;.868,.5079,0;4.8613,6.9858,0;6.5113,6.4496,0;0,-1.0058,0;1.736,0,0;5.5294,6.2349,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;4.2416,5.0786,0;5.8915,4.5425,0;3.931,4.1227,0;5.5809,3.5866,0;4.2901,2.421,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.2204,5.2838,0;4.5991,3.372,0;3.0029,1.262,0;4.6501,.7268,0;6.3053,8.6224,0;4.8379,8.3139,0;7.3109,7.5102,0;-.4337,.2487,0;.868,1.0079,0;4.3719,6.8833,0;6.847,6.079,0;-.4327,-1.2564,0;4.2251,5.5784,0;3.7466,5.1487,0;6.3332,4.3081,0;6.1986,4.9371,0;3.49,4.3583,0;3.6217,3.7299,0;5.6002,3.087,0;6.0762,3.5179,0;4.7656,2.2664,0;3.8145,2.5755,0;2.8483,-1.7939,0;2.6683,1.6336,0;
Duplicates	CHEMBL5192450_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192450_p0_t0.sdf