CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107571 (8079)

Formula C₂₄H₁₉N₅O

MW 393.45

InChIKey PUVRTZHKXWQOCX-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.02

logP 5.3593

PSA 71.84

MR 118.361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.58551

PM7_Total_Energy_ev -4428.23264

PM7_Electronic_Energy_ev -35998.60309

PM7_Dipole_Debye 7.84921

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 420.3

PM7_COSMO_Volue_cubic_ang 462.67

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 3.197125540974452

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

SMILES c1ccc(cc1)CNC(=O)Nc2c3c(cn(n3)c4ccccc4)c5ccccc5n2

Canonical_SMILES O=C(Nc1nc2ccccc2c2c1nn(c2)c1ccccc1)NCc1ccccc1

InChI 1/C24H19N5O/c30-24(25-15-17-9-3-1-4-10-17)27-23-22-20(19-13-7-8-14-21(19)26-23)16-29(28-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H2,25,26,27,30)/f/h25,27H

InChI_3D 1S/C24H19N5O/c30-24(25-15-17-9-3-1-4-10-17)27-23-22-20(19-13-7-8-14-21(19)26-23)16-29(28-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H2,25,26,27,30)

AuxInfo 1/1/N:1,2,4,5,7,8,3,6,10,11,13,14,9,12,24,15,18,21,16,17,19,20,22,23,29,25,28,26,27,30/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;d9;d15s16;d10s11;d12s16;s17;d13s14;s20;;s18;s19d22;d20;s15s21s26;s22s23;s23s24;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s28;s29;/rC:5.2088,-6.0076,0;5.3306,5.2021,0;0,1.0056,0;4.3412,-5.5104,0;6.0762,-5.5098,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;4.3408,-4.5052,0;6.0758,-4.5046,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.2082,-3.9972,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;4.3413,-1.4975,0;5.2078,-2.9972,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.2075,-1.9972,0;3.4755,-1.9978,0;5.209,-6.5076,0;5.5819,5.6344,0;-.4337,1.2543,0;3.9086,-5.7612,0;6.5089,-5.7603,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;3.907,-4.2566,0;6.5095,-4.2558,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;4.7078,-2.9974,0;5.7078,-2.9971,0;4.7739,-.2474,0;5.6404,-1.7471,0;

Duplicates CHEMBL107571

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107571.sdf

Formula	C₂₄H₁₉N₅O
MW	393.45
InChIKey	PUVRTZHKXWQOCX-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.02
logP	5.3593
PSA	71.84
MR	118.361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.58551
PM7_Total_Energy_ev	-4428.23264
PM7_Electronic_Energy_ev	-35998.60309
PM7_Dipole_Debye	7.84921
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	420.3
PM7_COSMO_Volue_cubic_ang	462.67
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	3.197125540974452
OPENEYE_Name	1-benzyl-3-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)urea
SMILES	c1ccc(cc1)CNC(=O)Nc2c3c(cn(n3)c4ccccc4)c5ccccc5n2
Canonical_SMILES	O=C(Nc1nc2ccccc2c2c1nn(c2)c1ccccc1)NCc1ccccc1
InChI	1/C24H19N5O/c30-24(25-15-17-9-3-1-4-10-17)27-23-22-20(19-13-7-8-14-21(19)26-23)16-29(28-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H2,25,26,27,30)/f/h25,27H
InChI_3D	1S/C24H19N5O/c30-24(25-15-17-9-3-1-4-10-17)27-23-22-20(19-13-7-8-14-21(19)26-23)16-29(28-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H2,25,26,27,30)
AuxInfo	1/1/N:1,2,4,5,7,8,3,6,10,11,13,14,9,12,24,15,18,21,16,17,19,20,22,23,29,25,28,26,27,30/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;d9;d15s16;d10s11;d12s16;s17;d13s14;s20;;s18;s19d22;d20;s15s21s26;s22s23;s23s24;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s28;s29;/rC:5.2088,-6.0076,0;5.3306,5.2021,0;0,1.0056,0;4.3412,-5.5104,0;6.0762,-5.5098,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;4.3408,-4.5052,0;6.0758,-4.5046,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.2082,-3.9972,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;4.3413,-1.4975,0;5.2078,-2.9972,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.2075,-1.9972,0;3.4755,-1.9978,0;5.209,-6.5076,0;5.5819,5.6344,0;-.4337,1.2543,0;3.9086,-5.7612,0;6.5089,-5.7603,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;3.907,-4.2566,0;6.5095,-4.2558,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;4.7078,-2.9974,0;5.7078,-2.9971,0;4.7739,-.2474,0;5.6404,-1.7471,0;
Duplicates	CHEMBL107571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107571.sdf