CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104119_p7 (4260)

Formula C₂₆H₂₈N₅O₃

MW 458.54

InChIKey CCSCCHWFDTVWIO-QYJPMJDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 3.12

logP 4.6786

PSA 81.85

MR 137.063

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.70067

PM7_Total_Energy_ev -5379.3686

PM7_Electronic_Energy_ev -47989.51597

PM7_Dipole_Debye 27.00709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.474

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 469.91

PM7_COSMO_Volue_cubic_ang 547.88

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 10.474

PM7_Energy_Gap_ev 6.48

PM7_Global_Hardness_ev 3.24

PM7_Global_Softness_ev 0.30864197530864196

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.81

PM7_Electrophilicity_ev 8.075733950617284

OPENEYE_Name 1-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]-3-(2-phenylpyrazol-3-yl)urea

SMILES c1ccc(cc1)n2c(ccn2)NC(=O)Nc3ccc(c4c3cccc4)OCC[NH+]5CCOCC5

Canonical_SMILES O=C(Nc1ccnn1c1ccccc1)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1

InChI 1/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)/p+1/fC26H28N5O3/h28-30H/q+1

InChI_3D 1S/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)/p+1

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,10,11,12,13,21,22,25,23,24,26,16,14,15,17,18,19,20,27,30,31,29,28,32,33,34/E:(2,3)(6,7)(14,15)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;s12;d6;d7s14;d8s9;d10s14;d11s15;d12;;;;s21;s22;;s25;d13;s16s19s27;s21s22s25;s17s20;s19s20;d20;s23s24;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s29;/rC:.5779,-11.9904,0;4.8632,-6.6194,0;5.2056,-5.6738,0;1.1085,-11.1428,0;-.4217,-11.9604,0;3.8777,-6.792,0;4.5624,-4.9009,0;.6348,-10.2562,0;-.8954,-11.0738,0;1.5967,-5.4345,0;1.9403,-4.4893,0;-1.1253,-7.7384,0;-2.0067,-8.2107,0;3.2299,-6.0281,0;3.5735,-5.0829,0;-.3696,-10.2172,0;2.2451,-6.2021,0;2.9322,-4.3119,0;-.4045,-8.4337,0;.9203,-7.3179,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;-1.8358,-9.1964,0;-.8408,-9.3352,0;.8675,-.4975,0;1.9048,-7.1425,0;.58,-8.2582,0;.2761,-6.553,0;.8675,1.5129,0;3.2752,-3.3725,0;.8135,-12.4314,0;5.1847,-7.0024,0;5.6981,-5.5876,0;1.6082,-11.1599,0;-.6852,-12.3853,0;3.7077,-7.2622,0;4.7326,-4.4307,0;.9002,-9.8324,0;-1.3952,-11.0588,0;1.1045,-5.5222,0;1.6184,-4.1067,0;-1.0567,-7.2431,0;-2.4561,-7.9916,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;2.2269,-7.5249,0;.9021,-8.6407,0;.5465,-.8808,0;

Duplicates CHEMBL104119_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p7.sdf

Formula	C₂₆H₂₈N₅O₃
MW	458.54
InChIKey	CCSCCHWFDTVWIO-QYJPMJDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	3.12
logP	4.6786
PSA	81.85
MR	137.063
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.70067
PM7_Total_Energy_ev	-5379.3686
PM7_Electronic_Energy_ev	-47989.51597
PM7_Dipole_Debye	27.00709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.474
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	469.91
PM7_COSMO_Volue_cubic_ang	547.88
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	10.474
PM7_Energy_Gap_ev	6.48
PM7_Global_Hardness_ev	3.24
PM7_Global_Softness_ev	0.30864197530864196
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.81
PM7_Electrophilicity_ev	8.075733950617284
OPENEYE_Name	1-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]-3-(2-phenylpyrazol-3-yl)urea
SMILES	c1ccc(cc1)n2c(ccn2)NC(=O)Nc3ccc(c4c3cccc4)OCC[NH+]5CCOCC5
Canonical_SMILES	O=C(Nc1ccnn1c1ccccc1)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1
InChI	1/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)/p+1/fC26H28N5O3/h28-30H/q+1
InChI_3D	1S/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)/p+1
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,10,11,12,13,21,22,25,23,24,26,16,14,15,17,18,19,20,27,30,31,29,28,32,33,34/E:(2,3)(6,7)(14,15)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;s12;d6;d7s14;d8s9;d10s14;d11s15;d12;;;;s21;s22;;s25;d13;s16s19s27;s21s22s25;s17s20;s19s20;d20;s23s24;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s29;/rC:.5779,-11.9904,0;4.8632,-6.6194,0;5.2056,-5.6738,0;1.1085,-11.1428,0;-.4217,-11.9604,0;3.8777,-6.792,0;4.5624,-4.9009,0;.6348,-10.2562,0;-.8954,-11.0738,0;1.5967,-5.4345,0;1.9403,-4.4893,0;-1.1253,-7.7384,0;-2.0067,-8.2107,0;3.2299,-6.0281,0;3.5735,-5.0829,0;-.3696,-10.2172,0;2.2451,-6.2021,0;2.9322,-4.3119,0;-.4045,-8.4337,0;.9203,-7.3179,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;-1.8358,-9.1964,0;-.8408,-9.3352,0;.8675,-.4975,0;1.9048,-7.1425,0;.58,-8.2582,0;.2761,-6.553,0;.8675,1.5129,0;3.2752,-3.3725,0;.8135,-12.4314,0;5.1847,-7.0024,0;5.6981,-5.5876,0;1.6082,-11.1599,0;-.6852,-12.3853,0;3.7077,-7.2622,0;4.7326,-4.4307,0;.9002,-9.8324,0;-1.3952,-11.0588,0;1.1045,-5.5222,0;1.6184,-4.1067,0;-1.0567,-7.2431,0;-2.4561,-7.9916,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;2.2269,-7.5249,0;.9021,-8.6407,0;.5465,-.8808,0;
Duplicates	CHEMBL104119_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p7.sdf