CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03044_p0 (3320)

Formula C₃₁H₃₇N₅O₃

MW 527.67

InChIKey MVCOAUNKQVWQHZ-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 6.0703

PSA 80.65

MR 160.336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.62341

PM7_Total_Energy_ev -6122.16796

PM7_Electronic_Energy_ev -59896.16902

PM7_Dipole_Debye 3.21252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 552.49

PM7_COSMO_Volue_cubic_ang 650.92

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 2.7188726261530114

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

SMILES c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1

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)/f/h32-33H

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)

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3399,-2.494,0;3.4676,-1.9935,0;4.3397,-3.4946,0;2.5952,-2.4936,0;.5498,-6.9947,0;.0179,-8.6461,0;1.5066,-7.3028,0;.9747,-8.9543,0;2.6086,-5.5068,0;1.737,-5.0052,0;4.2977,-8.5862,0;3.4754,-4.0007,0;2.6037,-3.4991,0;-.1897,-7.6679,0;1.7239,-8.2842,0;3.4768,-5.0007,0;1.7335,-3.9975,0;3.99,-9.5376,0;3.4851,-8.0007,0;4.347,-6.4983,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.1416,-7.3614,0;4.2184,-11.5402,0;5.8313,-10.3575,0;5.6162,-11.7552,0;.8675,-1.4975,0;.8675,-2.4975,0;5.0249,-10.9488,0;2.9896,-9.545,0;2.6758,-8.5907,0;.8675,-.4975,0;4.3442,-5.4983,0;3.4823,-7.0007,0;5.2144,-6.9959,0;.8675,1.5129,0;.8675,-3.4975,0;4.7726,-2.2435,0;3.4677,-1.4935,0;4.7735,-3.7433,0;2.1615,-2.2447,0;.4438,-6.506,0;-.3533,-8.9811,0;1.8763,-6.9662,0;1.0785,-9.4434,0;2.61,-6.0068,0;1.3046,-5.2562,0;4.7728,-8.4304,0;-.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;-.9883,-6.8854,0;-1.2948,-7.8373,0;-1.6175,-7.2081,0;3.9228,-11.1369,0;4.5141,-11.9434,0;3.8152,-11.8358,0;6.127,-10.7607,0;5.5356,-9.9543,0;6.2345,-10.0618,0;5.213,-12.0509,0;6.0194,-11.4596,0;5.9119,-12.1584,0;1.3675,-1.4975,0;.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;4.7765,-5.2471,0;3.0486,-6.7519,0;

Duplicates DB03044_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p0.sdf

Formula	C₃₁H₃₇N₅O₃
MW	527.67
InChIKey	MVCOAUNKQVWQHZ-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	6.0703
PSA	80.65
MR	160.336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.62341
PM7_Total_Energy_ev	-6122.16796
PM7_Electronic_Energy_ev	-59896.16902
PM7_Dipole_Debye	3.21252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	552.49
PM7_COSMO_Volue_cubic_ang	650.92
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	2.7188726261530114
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
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)/f/h32-33H
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)
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3399,-2.494,0;3.4676,-1.9935,0;4.3397,-3.4946,0;2.5952,-2.4936,0;.5498,-6.9947,0;.0179,-8.6461,0;1.5066,-7.3028,0;.9747,-8.9543,0;2.6086,-5.5068,0;1.737,-5.0052,0;4.2977,-8.5862,0;3.4754,-4.0007,0;2.6037,-3.4991,0;-.1897,-7.6679,0;1.7239,-8.2842,0;3.4768,-5.0007,0;1.7335,-3.9975,0;3.99,-9.5376,0;3.4851,-8.0007,0;4.347,-6.4983,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.1416,-7.3614,0;4.2184,-11.5402,0;5.8313,-10.3575,0;5.6162,-11.7552,0;.8675,-1.4975,0;.8675,-2.4975,0;5.0249,-10.9488,0;2.9896,-9.545,0;2.6758,-8.5907,0;.8675,-.4975,0;4.3442,-5.4983,0;3.4823,-7.0007,0;5.2144,-6.9959,0;.8675,1.5129,0;.8675,-3.4975,0;4.7726,-2.2435,0;3.4677,-1.4935,0;4.7735,-3.7433,0;2.1615,-2.2447,0;.4438,-6.506,0;-.3533,-8.9811,0;1.8763,-6.9662,0;1.0785,-9.4434,0;2.61,-6.0068,0;1.3046,-5.2562,0;4.7728,-8.4304,0;-.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;-.9883,-6.8854,0;-1.2948,-7.8373,0;-1.6175,-7.2081,0;3.9228,-11.1369,0;4.5141,-11.9434,0;3.8152,-11.8358,0;6.127,-10.7607,0;5.5356,-9.9543,0;6.2345,-10.0618,0;5.213,-12.0509,0;6.0194,-11.4596,0;5.9119,-12.1584,0;1.3675,-1.4975,0;.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;4.7765,-5.2471,0;3.0486,-6.7519,0;
Duplicates	DB03044_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03044_p0.sdf