CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108178 (8746)

Formula C₂₃H₁₇N₅O

MW 379.42

InChIKey QCQJNNNQFHHHJO-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.3637

PSA 71.84

MR 115.092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.34289

PM7_Total_Energy_ev -4278.41366

PM7_Electronic_Energy_ev -34077.99596

PM7_Dipole_Debye 7.97403

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 398.44

PM7_COSMO_Volue_cubic_ang 437.62

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 3.3247695873414194

OPENEYE_Name 1-phenyl-3-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)urea

SMILES c1ccc(cc1)n2cc3c4ccccc4nc(c3n2)NC(=O)Nc5ccccc5

Canonical_SMILES O=C(Nc1nc2ccccc2c2c1nn(c2)c1ccccc1)Nc1ccccc1

InChI 1/C23H17N5O/c29-23(24-16-9-3-1-4-10-16)26-22-21-19(18-13-7-8-14-20(18)25-22)15-28(27-21)17-11-5-2-6-12-17/h1-15H,(H2,24,25,26,29)/f/h24,26H

InChI_3D 1S/C23H17N5O/c29-23(24-16-9-3-1-4-10-16)26-22-21-19(18-13-7-8-14-20(18)25-22)15-28(27-21)17-11-5-2-6-12-17/h1-15H,(H2,24,25,26,29)

AuxInfo 1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,15,21,20,16,17,18,19,22,23,27,24,28,25,26,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;;d9;d15s16;d10s16;s17;d11s12;d13s14;s19;;s18d22;d19;s15s20s25;s21s23;s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s28;/rC:5.3306,5.2021,0;8.6796,1.0091,0;0,1.0056,0;;5.8303,4.3359,0;4.3305,5.2083,0;8.6829,.0091,0;7.8149,1.5114,0;.8679,1.5134,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;7.8125,-.4938,0;6.9445,1.0085,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;6.9389,.0034,0;3.4748,.0022,0;5.2069,.0028,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;6.073,-.4969,0;4.341,-.4975,0;5.2065,1.0028,0;5.5819,5.6344,0;9.1126,1.2593,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;9.1163,-.2401,0;7.8154,2.0114,0;.8679,2.0134,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;7.8141,-.9938,0;6.5121,1.2596,0;2.4806,2.8702,0;6.0732,-.9969,0;4.3412,-.9975,0;

Duplicates CHEMBL108178

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108178.sdf

Formula	C₂₃H₁₇N₅O
MW	379.42
InChIKey	QCQJNNNQFHHHJO-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.3637
PSA	71.84
MR	115.092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.34289
PM7_Total_Energy_ev	-4278.41366
PM7_Electronic_Energy_ev	-34077.99596
PM7_Dipole_Debye	7.97403
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	398.44
PM7_COSMO_Volue_cubic_ang	437.62
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	3.3247695873414194
OPENEYE_Name	1-phenyl-3-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)urea
SMILES	c1ccc(cc1)n2cc3c4ccccc4nc(c3n2)NC(=O)Nc5ccccc5
Canonical_SMILES	O=C(Nc1nc2ccccc2c2c1nn(c2)c1ccccc1)Nc1ccccc1
InChI	1/C23H17N5O/c29-23(24-16-9-3-1-4-10-16)26-22-21-19(18-13-7-8-14-20(18)25-22)15-28(27-21)17-11-5-2-6-12-17/h1-15H,(H2,24,25,26,29)/f/h24,26H
InChI_3D	1S/C23H17N5O/c29-23(24-16-9-3-1-4-10-16)26-22-21-19(18-13-7-8-14-20(18)25-22)15-28(27-21)17-11-5-2-6-12-17/h1-15H,(H2,24,25,26,29)
AuxInfo	1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,15,21,20,16,17,18,19,22,23,27,24,28,25,26,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;;d9;d15s16;d10s16;s17;d11s12;d13s14;s19;;s18d22;d19;s15s20s25;s21s23;s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s28;/rC:5.3306,5.2021,0;8.6796,1.0091,0;0,1.0056,0;;5.8303,4.3359,0;4.3305,5.2083,0;8.6829,.0091,0;7.8149,1.5114,0;.8679,1.5134,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;7.8125,-.4938,0;6.9445,1.0085,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;6.9389,.0034,0;3.4748,.0022,0;5.2069,.0028,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;6.073,-.4969,0;4.341,-.4975,0;5.2065,1.0028,0;5.5819,5.6344,0;9.1126,1.2593,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;9.1163,-.2401,0;7.8154,2.0114,0;.8679,2.0134,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;7.8141,-.9938,0;6.5121,1.2596,0;2.4806,2.8702,0;6.0732,-.9969,0;4.3412,-.9975,0;
Duplicates	CHEMBL108178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108178.sdf