CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105248_p7 (5446)

Formula C₂₉H₃₄N₅O₃

MW 500.62

InChIKey BLSGQTZPQMDWPC-XQNMNDSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 5.802

PSA 81.85

MR 151.643

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.52722

PM7_Total_Energy_ev -5829.42079

PM7_Electronic_Energy_ev -55467.23929

PM7_Dipole_Debye 28.93329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -3.966

PM7_COSMO_Area_square_ang 523.37

PM7_COSMO_Volue_cubic_ang 610.89

PM7_Electron_Affinity_ev 3.966

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 6.323

PM7_Global_Hardness_ev 3.1615

PM7_Global_Softness_ev 0.3163055511624229

PM7_Chemical_Potential_ev -7.1275

PM7_Electronigativity_ev 7.1275

PM7_Back_Donation_Energy_ev -0.790375

PM7_Electrophilicity_ev 8.034359678949865

OPENEYE_Name 1-(5-isopropyl-2-phenyl-pyrazol-3-yl)-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea

SMILES c1ccc(cc1)n2c(cc(n2)C(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCC[NH+]5CCOCC5

Canonical_SMILES O=C(Nc1cc(nn1c1ccccc1)C(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1

InChI 1/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)/p+1/fC29H34N5O3/h30-31,33H/q+1

InChI_3D 1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)/p+1

AuxInfo 1/1/N:25,26,1,4,5,2,3,8,9,6,7,10,11,21,22,27,23,24,28,12,29,15,13,14,16,18,17,19,20,33,34,30,32,31,35,36,37/E:(1,2)(4,5)(8,9)(14,15)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;d6;d7s13;d8s9;d10s13;d11s14;s12;d12;;;;s21;s22;;;;s27;s18s25s26;d18;s15s19s30;s21s22s27;s16s20;s19s20;d20;s23s24;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;s32;/rC:12.2327,-2.23,0;6.1929,-5.5059,0;5.2018,-5.6769,0;11.3051,-2.6036,0;12.3787,-1.2406,0;6.5358,-4.566,0;4.5538,-4.908,0;10.5155,-1.9816,0;11.589,-.6186,0;5.5998,-2.0821,0;4.609,-2.2544,0;8.3458,.1932,0;5.8975,-3.7941,0;4.9066,-3.9664,0;10.6534,-.986,0;6.2417,-2.8552,0;4.2601,-3.1998,0;8.9655,.978,0;8.9037,-.6385,0;7.5727,-1.7468,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.4486,2.9348,0;7.5249,2.3876,0;1.9911,-1.8392,0;2.6331,-2.6058,0;8.4867,2.6612,0;9.9059,.6367,0;9.8678,-.3672,0;.8675,-.4975,0;7.2272,-2.6852,0;8.5582,-1.5769,0;6.9328,-.9784,0;.8675,1.5129,0;3.2752,-3.3725,0;12.6255,-2.5393,0;6.5134,-5.8896,0;5.0305,-6.1467,0;11.2343,-3.0986,0;12.8433,-1.0558,0;7.0286,-4.4811,0;4.0611,-4.9931,0;10.0517,-2.1684,0;11.662,-.124,0;5.7726,-1.6129,0;4.2889,-1.8703,0;7.8462,.2126,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.5854,2.4539,0;9.3118,3.4157,0;9.9295,3.0716,0;7.3881,2.8686,0;7.6617,1.9067,0;7.044,2.2508,0;2.3744,-1.5181,0;1.6077,-2.1602,0;2.2498,-2.9269,0;3.0165,-2.2848,0;8.3499,3.1421,0;7.5471,-3.0695,0;8.8781,-1.9611,0;.5465,-.8808,0;

Duplicates CHEMBL105248_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p7.sdf

Formula	C₂₉H₃₄N₅O₃
MW	500.62
InChIKey	BLSGQTZPQMDWPC-XQNMNDSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	5.802
PSA	81.85
MR	151.643
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.52722
PM7_Total_Energy_ev	-5829.42079
PM7_Electronic_Energy_ev	-55467.23929
PM7_Dipole_Debye	28.93329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-3.966
PM7_COSMO_Area_square_ang	523.37
PM7_COSMO_Volue_cubic_ang	610.89
PM7_Electron_Affinity_ev	3.966
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	6.323
PM7_Global_Hardness_ev	3.1615
PM7_Global_Softness_ev	0.3163055511624229
PM7_Chemical_Potential_ev	-7.1275
PM7_Electronigativity_ev	7.1275
PM7_Back_Donation_Energy_ev	-0.790375
PM7_Electrophilicity_ev	8.034359678949865
OPENEYE_Name	1-(5-isopropyl-2-phenyl-pyrazol-3-yl)-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea
SMILES	c1ccc(cc1)n2c(cc(n2)C(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCC[NH+]5CCOCC5
Canonical_SMILES	O=C(Nc1cc(nn1c1ccccc1)C(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1
InChI	1/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)/p+1/fC29H34N5O3/h30-31,33H/q+1
InChI_3D	1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)/p+1
AuxInfo	1/1/N:25,26,1,4,5,2,3,8,9,6,7,10,11,21,22,27,23,24,28,12,29,15,13,14,16,18,17,19,20,33,34,30,32,31,35,36,37/E:(1,2)(4,5)(8,9)(14,15)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;d6;d7s13;d8s9;d10s13;d11s14;s12;d12;;;;s21;s22;;;;s27;s18s25s26;d18;s15s19s30;s21s22s27;s16s20;s19s20;d20;s23s24;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;s32;/rC:12.2327,-2.23,0;6.1929,-5.5059,0;5.2018,-5.6769,0;11.3051,-2.6036,0;12.3787,-1.2406,0;6.5358,-4.566,0;4.5538,-4.908,0;10.5155,-1.9816,0;11.589,-.6186,0;5.5998,-2.0821,0;4.609,-2.2544,0;8.3458,.1932,0;5.8975,-3.7941,0;4.9066,-3.9664,0;10.6534,-.986,0;6.2417,-2.8552,0;4.2601,-3.1998,0;8.9655,.978,0;8.9037,-.6385,0;7.5727,-1.7468,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.4486,2.9348,0;7.5249,2.3876,0;1.9911,-1.8392,0;2.6331,-2.6058,0;8.4867,2.6612,0;9.9059,.6367,0;9.8678,-.3672,0;.8675,-.4975,0;7.2272,-2.6852,0;8.5582,-1.5769,0;6.9328,-.9784,0;.8675,1.5129,0;3.2752,-3.3725,0;12.6255,-2.5393,0;6.5134,-5.8896,0;5.0305,-6.1467,0;11.2343,-3.0986,0;12.8433,-1.0558,0;7.0286,-4.4811,0;4.0611,-4.9931,0;10.0517,-2.1684,0;11.662,-.124,0;5.7726,-1.6129,0;4.2889,-1.8703,0;7.8462,.2126,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.5854,2.4539,0;9.3118,3.4157,0;9.9295,3.0716,0;7.3881,2.8686,0;7.6617,1.9067,0;7.044,2.2508,0;2.3744,-1.5181,0;1.6077,-2.1602,0;2.2498,-2.9269,0;3.0165,-2.2848,0;8.3499,3.1421,0;7.5471,-3.0695,0;8.8781,-1.9611,0;.5465,-.8808,0;
Duplicates	CHEMBL105248_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p7.sdf