CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104749_p7 (4942)

Formula C₂₅H₃₄N₅O₃

MW 452.58

InChIKey DYRRBMLFLLRLKB-VNQCDMJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

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

logP 4.5239

PSA 81.85

MR 136.258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.87535

PM7_Total_Energy_ev -5338.87408

PM7_Electronic_Energy_ev -51480.044

PM7_Dipole_Debye 17.60179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 455.97

PM7_COSMO_Volue_cubic_ang 564.92

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -7.3475

PM7_Electronigativity_ev 7.3475

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 7.800282654240717

OPENEYE_Name 1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea

SMILES c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1

InChI 1/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)/p+1/fC25H34N5O3/h26-27,30H/q+1

InChI_3D 1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)/p+1

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,15,16,23,17,18,24,7,8,9,10,11,12,13,14,25,29,30,26,27,28,31,32,33/E:(1,2,3)(11,12)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d5s8;d6s9;s7;d7;;;;s15;s16;;;;;;s23;s12s19s20s21;d12;s13s22s26;s15s16s23;s10s14;s13s14;d14;s17s18;s11s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s28;/rC:4.3817,-6.0444,0;4.7241,-5.0988,0;3.3962,-6.217,0;4.0809,-4.3259,0;1.1152,-4.8595,0;1.4588,-3.9143,0;-1.8814,-7.7602,0;2.7484,-5.4531,0;3.0919,-4.5079,0;1.7636,-5.6271,0;2.4507,-3.7369,0;-2.8717,-7.6214,0;-1.4451,-6.8587,0;.1836,-7.4481,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.2856,-7.651,0;-2.8421,-9.0353,0;-4.256,-9.0649,0;-2.0285,-5.1729,0;1.5095,-1.2642,0;2.1516,-2.0308,0;-3.5639,-8.3431,0;-3.0518,-6.6374,0;-2.166,-6.1634,0;.8675,-.4975,0;1.168,-7.2727,0;-.4606,-6.6833,0;-.1567,-8.3885,0;.8675,1.5129,0;2.7936,-2.7975,0;4.7032,-6.4274,0;5.2166,-5.0126,0;3.2261,-6.6872,0;4.2511,-3.8557,0;.6229,-4.9472,0;1.1368,-3.5317,0;-1.6459,-8.2013,0;-.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;-3.9395,-7.2901,0;-4.6317,-8.0118,0;-4.6464,-7.3049,0;-3.1882,-9.3962,0;-2.496,-8.6745,0;-2.4813,-9.3814,0;-4.6169,-8.7188,0;-3.8952,-9.411,0;-4.6021,-9.4257,0;-2.5237,-5.1041,0;-1.5332,-5.2417,0;-1.9597,-4.6777,0;1.1262,-1.5852,0;1.8929,-.9431,0;2.5349,-1.7098,0;1.7683,-2.3519,0;1.4901,-7.6551,0;-.2905,-6.2131,0;.5465,-.8808,0;

Duplicates CHEMBL104749_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p7.sdf

Formula	C₂₅H₃₄N₅O₃
MW	452.58
InChIKey	DYRRBMLFLLRLKB-VNQCDMJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
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
logP	4.5239
PSA	81.85
MR	136.258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.87535
PM7_Total_Energy_ev	-5338.87408
PM7_Electronic_Energy_ev	-51480.044
PM7_Dipole_Debye	17.60179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	455.97
PM7_COSMO_Volue_cubic_ang	564.92
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-7.3475
PM7_Electronigativity_ev	7.3475
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	7.800282654240717
OPENEYE_Name	1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1
InChI	1/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)/p+1/fC25H34N5O3/h26-27,30H/q+1
InChI_3D	1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)/p+1
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,15,16,23,17,18,24,7,8,9,10,11,12,13,14,25,29,30,26,27,28,31,32,33/E:(1,2,3)(11,12)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d5s8;d6s9;s7;d7;;;;s15;s16;;;;;;s23;s12s19s20s21;d12;s13s22s26;s15s16s23;s10s14;s13s14;d14;s17s18;s11s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s28;/rC:4.3817,-6.0444,0;4.7241,-5.0988,0;3.3962,-6.217,0;4.0809,-4.3259,0;1.1152,-4.8595,0;1.4588,-3.9143,0;-1.8814,-7.7602,0;2.7484,-5.4531,0;3.0919,-4.5079,0;1.7636,-5.6271,0;2.4507,-3.7369,0;-2.8717,-7.6214,0;-1.4451,-6.8587,0;.1836,-7.4481,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.2856,-7.651,0;-2.8421,-9.0353,0;-4.256,-9.0649,0;-2.0285,-5.1729,0;1.5095,-1.2642,0;2.1516,-2.0308,0;-3.5639,-8.3431,0;-3.0518,-6.6374,0;-2.166,-6.1634,0;.8675,-.4975,0;1.168,-7.2727,0;-.4606,-6.6833,0;-.1567,-8.3885,0;.8675,1.5129,0;2.7936,-2.7975,0;4.7032,-6.4274,0;5.2166,-5.0126,0;3.2261,-6.6872,0;4.2511,-3.8557,0;.6229,-4.9472,0;1.1368,-3.5317,0;-1.6459,-8.2013,0;-.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;-3.9395,-7.2901,0;-4.6317,-8.0118,0;-4.6464,-7.3049,0;-3.1882,-9.3962,0;-2.496,-8.6745,0;-2.4813,-9.3814,0;-4.6169,-8.7188,0;-3.8952,-9.411,0;-4.6021,-9.4257,0;-2.5237,-5.1041,0;-1.5332,-5.2417,0;-1.9597,-4.6777,0;1.1262,-1.5852,0;1.8929,-.9431,0;2.5349,-1.7098,0;1.7683,-2.3519,0;1.4901,-7.6551,0;-.2905,-6.2131,0;.5465,-.8808,0;
Duplicates	CHEMBL104749_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p7.sdf