CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03044_p7 (3321)

Formula C₃₁H₃₈N₅O₃

MW 528.67

InChIKey MVCOAUNKQVWQHZ-VCSSEIIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 81

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 4.93

logP 6.2845

PSA 81.85

MR 161.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.13548

PM7_Total_Energy_ev -6129.6668

PM7_Electronic_Energy_ev -63570.51508

PM7_Dipole_Debye 21.38731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.377

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 531.54

PM7_COSMO_Volue_cubic_ang 660.79

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 10.377

PM7_Energy_Gap_ev 6.534

PM7_Global_Hardness_ev 3.267

PM7_Global_Softness_ev 0.3060912151821243

PM7_Chemical_Potential_ev -7.11

PM7_Electronigativity_ev 7.11

PM7_Back_Donation_Energy_ev -0.81675

PM7_Electrophilicity_ev 7.736776859504133

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

SMILES c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1

InChI 1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)/p+1/fC31H38N5O3/h32-33,35H/q+1

InChI_3D 1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)/p+1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,21,22,29,23,24,30,11,14,15,12,13,16,17,18,19,20,31,35,36,32,34,33,37,38,39/E:(2,3,4)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;;d3;d4s12;s5d6;s7d8;d9s12;d10s13;s11;d11;;;;s21;s22;s14;;;;;s29;s18s26s27s28;d18;s15s19s32;s21s22s29;s16s20;s19s20;d20;s23s24;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s34;/rC:-.2885,-5.5371,0;.0589,-4.5933,0;.3541,-6.3041,0;1.0488,-4.4166,0;-.3311,-11.4156,0;.3125,-13.0268,0;.6024,-11.0427,0;1.246,-12.654,0;2.9732,-6.7354,0;3.3194,-5.7911,0;3.5707,-10.2512,0;1.3417,-6.1372,0;1.6879,-5.1929,0;-.4713,-12.4058,0;1.3956,-11.66,0;1.9827,-6.9048,0;2.675,-5.0164,0;3.9404,-11.1802,0;2.5714,-10.3185,0;2.2771,-8.6116,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.4,-12.7767,0;5.8815,-10.6374,0;5.3936,-12.577,0;6.6073,-11.8512,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.6375,-11.6072,0;3.1747,-11.8239,0;2.3243,-11.2891,0;.8675,-.4975,0;1.6372,-7.8432,0;1.9315,-9.55,0;3.2625,-8.4417,0;.8675,1.5129,0;3.2752,-3.3725,0;-.7811,-5.6229,0;-.2622,-4.2101,0;.1812,-6.7733,0;1.2215,-3.9474,0;-.7243,-11.1068,0;.2402,-13.5216,0;.6725,-10.5477,0;1.6378,-12.9645,0;3.2931,-7.1196,0;3.8121,-5.706,0;3.8373,-9.8282,0;-.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;-1.2145,-13.241,0;-1.5855,-12.3124,0;-1.8643,-12.9622,0;5.3967,-10.5154,0;6.3664,-10.7594,0;6.0035,-10.1525,0;5.8784,-12.699,0;4.9087,-12.455,0;5.2716,-13.0619,0;6.7293,-11.3663,0;6.4853,-12.3361,0;7.0922,-11.9732,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.1444,-7.9281,0;1.4388,-9.635,0;.5465,-.8808,0;

Duplicates DB03044_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p7.sdf

Formula	C₃₁H₃₈N₅O₃
MW	528.67
InChIKey	MVCOAUNKQVWQHZ-VCSSEIIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	81
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	4.93
logP	6.2845
PSA	81.85
MR	161.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.13548
PM7_Total_Energy_ev	-6129.6668
PM7_Electronic_Energy_ev	-63570.51508
PM7_Dipole_Debye	21.38731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.377
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	531.54
PM7_COSMO_Volue_cubic_ang	660.79
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	10.377
PM7_Energy_Gap_ev	6.534
PM7_Global_Hardness_ev	3.267
PM7_Global_Softness_ev	0.3060912151821243
PM7_Chemical_Potential_ev	-7.11
PM7_Electronigativity_ev	7.11
PM7_Back_Donation_Energy_ev	-0.81675
PM7_Electrophilicity_ev	7.736776859504133
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1
InChI	1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)/p+1/fC31H38N5O3/h32-33,35H/q+1
InChI_3D	1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)/p+1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,21,22,29,23,24,30,11,14,15,12,13,16,17,18,19,20,31,35,36,32,34,33,37,38,39/E:(2,3,4)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;;d3;d4s12;s5d6;s7d8;d9s12;d10s13;s11;d11;;;;s21;s22;s14;;;;;s29;s18s26s27s28;d18;s15s19s32;s21s22s29;s16s20;s19s20;d20;s23s24;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s34;/rC:-.2885,-5.5371,0;.0589,-4.5933,0;.3541,-6.3041,0;1.0488,-4.4166,0;-.3311,-11.4156,0;.3125,-13.0268,0;.6024,-11.0427,0;1.246,-12.654,0;2.9732,-6.7354,0;3.3194,-5.7911,0;3.5707,-10.2512,0;1.3417,-6.1372,0;1.6879,-5.1929,0;-.4713,-12.4058,0;1.3956,-11.66,0;1.9827,-6.9048,0;2.675,-5.0164,0;3.9404,-11.1802,0;2.5714,-10.3185,0;2.2771,-8.6116,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.4,-12.7767,0;5.8815,-10.6374,0;5.3936,-12.577,0;6.6073,-11.8512,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.6375,-11.6072,0;3.1747,-11.8239,0;2.3243,-11.2891,0;.8675,-.4975,0;1.6372,-7.8432,0;1.9315,-9.55,0;3.2625,-8.4417,0;.8675,1.5129,0;3.2752,-3.3725,0;-.7811,-5.6229,0;-.2622,-4.2101,0;.1812,-6.7733,0;1.2215,-3.9474,0;-.7243,-11.1068,0;.2402,-13.5216,0;.6725,-10.5477,0;1.6378,-12.9645,0;3.2931,-7.1196,0;3.8121,-5.706,0;3.8373,-9.8282,0;-.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;-1.2145,-13.241,0;-1.5855,-12.3124,0;-1.8643,-12.9622,0;5.3967,-10.5154,0;6.3664,-10.7594,0;6.0035,-10.1525,0;5.8784,-12.699,0;4.9087,-12.455,0;5.2716,-13.0619,0;6.7293,-11.3663,0;6.4853,-12.3361,0;7.0922,-11.9732,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.1444,-7.9281,0;1.4388,-9.635,0;.5465,-.8808,0;
Duplicates	DB03044_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p7.sdf