CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104973_p0 (5164)

Formula C₃₂H₃₉N₅O₄

MW 557.69

InChIKey SNOHGEVGQIQRCN-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.01

logP 6.0789

PSA 89.88

MR 166.828

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.64385

PM7_Total_Energy_ev -6566.94786

PM7_Electronic_Energy_ev -65265.05952

PM7_Dipole_Debye 5.95649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 590.79

PM7_COSMO_Volue_cubic_ang 679.61

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 2.8996561561561562

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

SMILES c1ccc2c(c1)c(cc(c2OCCN3CCOCC3)OC)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C

Canonical_SMILES COc1cc(NC(=O)Nc2cc(nn2c2ccc(cc2)C)C(C)(C)C)c2c(c1OCCN1CCOCC1)cccc2

InChI 1/C32H39N5O4/c1-22-10-12-23(13-11-22)37-29(21-28(35-37)32(2,3)4)34-31(38)33-26-20-27(39-5)30(25-9-7-6-8-24(25)26)41-19-16-36-14-17-40-18-15-36/h6-13,20-21H,14-19H2,1-5H3,(H2,33,34,38)/f/h33-34H

InChI_3D 1S/C32H39N5O4/c1-22-10-12-23(13-11-22)37-29(21-28(35-37)32(2,3)4)34-31(38)33-26-20-27(39-5)30(25-9-7-6-8-24(25)26)41-19-16-36-14-17-40-18-15-36/h6-13,20-21H,14-19H2,1-5H3,(H2,33,34,38)

AuxInfo 1/1/N:25,26,27,28,29,1,2,3,4,5,6,7,8,21,22,30,23,24,31,9,10,13,14,11,12,15,16,18,19,17,20,32,36,37,33,35,34,38,40,39,41/E:(2,3,4)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;s7d8;d9s11;s9;s12d16;s10;d10;;;;s21;s22;s13;;;;;;s30;s18s26s27s28;d18;s14s19s33;s21s22s30;s15s20;s19s20;d20;s23s24;s16s29;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s37;/rC:-2.6049,-2.494,0;-1.7326,-1.9935,0;-2.6047,-3.4946,0;-.8602,-2.4936,0;1.1852,-6.9947,0;1.7171,-8.6461,0;.2284,-7.3028,0;.7603,-8.9543,0;-.8736,-5.5068,0;-2.5627,-8.5862,0;-1.7404,-4.0007,0;-.8687,-3.4991,0;1.9247,-7.6679,0;.0111,-8.2842,0;-1.7417,-5.0007,0;-.002,-5.0052,0;.0015,-3.9975,0;-2.255,-9.5376,0;-1.7501,-8.0007,0;-2.612,-6.4983,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.8766,-7.3613,0;-2.0399,-10.9353,0;-3.6528,-9.7527,0;-3.4377,-11.1504,0;1.7301,-5.0093,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.8463,-10.344,0;-1.2546,-9.545,0;-.9408,-8.5907,0;.8675,-.4975,0;-2.6092,-5.4983,0;-1.7473,-7.0007,0;-3.4794,-6.9959,0;.8675,1.5129,0;.8628,-5.5073,0;.8675,-3.4975,0;-3.0376,-2.2435,0;-1.7327,-1.4935,0;-3.0385,-3.7433,0;-.4265,-2.2447,0;1.2912,-6.506,0;2.0883,-8.9811,0;-.1413,-6.9662,0;.6565,-9.4434,0;-.875,-6.0068,0;-3.0378,-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;3.0298,-7.8373,0;2.7233,-6.8854,0;3.3525,-7.2081,0;-1.7443,-10.5321,0;-1.6367,-11.231,0;-2.3356,-11.3386,0;-3.9484,-10.1559,0;-3.3571,-9.3494,0;-4.056,-9.457,0;-3.0345,-11.4461,0;-3.8409,-10.8547,0;-3.7334,-11.5536,0;1.4811,-4.5757,0;1.979,-5.443,0;2.1637,-4.7604,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-3.0415,-5.2471,0;-1.3136,-6.752,0;

Duplicates CHEMBL104973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p0.sdf

Formula	C₃₂H₃₉N₅O₄
MW	557.69
InChIKey	SNOHGEVGQIQRCN-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.01
logP	6.0789
PSA	89.88
MR	166.828
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.64385
PM7_Total_Energy_ev	-6566.94786
PM7_Electronic_Energy_ev	-65265.05952
PM7_Dipole_Debye	5.95649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	590.79
PM7_COSMO_Volue_cubic_ang	679.61
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	2.8996561561561562
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[3-methoxy-4-(2-morpholinoethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(cc(c2OCCN3CCOCC3)OC)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C
Canonical_SMILES	COc1cc(NC(=O)Nc2cc(nn2c2ccc(cc2)C)C(C)(C)C)c2c(c1OCCN1CCOCC1)cccc2
InChI	1/C32H39N5O4/c1-22-10-12-23(13-11-22)37-29(21-28(35-37)32(2,3)4)34-31(38)33-26-20-27(39-5)30(25-9-7-6-8-24(25)26)41-19-16-36-14-17-40-18-15-36/h6-13,20-21H,14-19H2,1-5H3,(H2,33,34,38)/f/h33-34H
InChI_3D	1S/C32H39N5O4/c1-22-10-12-23(13-11-22)37-29(21-28(35-37)32(2,3)4)34-31(38)33-26-20-27(39-5)30(25-9-7-6-8-24(25)26)41-19-16-36-14-17-40-18-15-36/h6-13,20-21H,14-19H2,1-5H3,(H2,33,34,38)
AuxInfo	1/1/N:25,26,27,28,29,1,2,3,4,5,6,7,8,21,22,30,23,24,31,9,10,13,14,11,12,15,16,18,19,17,20,32,36,37,33,35,34,38,40,39,41/E:(2,3,4)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;s7d8;d9s11;s9;s12d16;s10;d10;;;;s21;s22;s13;;;;;;s30;s18s26s27s28;d18;s14s19s33;s21s22s30;s15s20;s19s20;d20;s23s24;s16s29;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s37;/rC:-2.6049,-2.494,0;-1.7326,-1.9935,0;-2.6047,-3.4946,0;-.8602,-2.4936,0;1.1852,-6.9947,0;1.7171,-8.6461,0;.2284,-7.3028,0;.7603,-8.9543,0;-.8736,-5.5068,0;-2.5627,-8.5862,0;-1.7404,-4.0007,0;-.8687,-3.4991,0;1.9247,-7.6679,0;.0111,-8.2842,0;-1.7417,-5.0007,0;-.002,-5.0052,0;.0015,-3.9975,0;-2.255,-9.5376,0;-1.7501,-8.0007,0;-2.612,-6.4983,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.8766,-7.3613,0;-2.0399,-10.9353,0;-3.6528,-9.7527,0;-3.4377,-11.1504,0;1.7301,-5.0093,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.8463,-10.344,0;-1.2546,-9.545,0;-.9408,-8.5907,0;.8675,-.4975,0;-2.6092,-5.4983,0;-1.7473,-7.0007,0;-3.4794,-6.9959,0;.8675,1.5129,0;.8628,-5.5073,0;.8675,-3.4975,0;-3.0376,-2.2435,0;-1.7327,-1.4935,0;-3.0385,-3.7433,0;-.4265,-2.2447,0;1.2912,-6.506,0;2.0883,-8.9811,0;-.1413,-6.9662,0;.6565,-9.4434,0;-.875,-6.0068,0;-3.0378,-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;3.0298,-7.8373,0;2.7233,-6.8854,0;3.3525,-7.2081,0;-1.7443,-10.5321,0;-1.6367,-11.231,0;-2.3356,-11.3386,0;-3.9484,-10.1559,0;-3.3571,-9.3494,0;-4.056,-9.457,0;-3.0345,-11.4461,0;-3.8409,-10.8547,0;-3.7334,-11.5536,0;1.4811,-4.5757,0;1.979,-5.443,0;2.1637,-4.7604,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-3.0415,-5.2471,0;-1.3136,-6.752,0;
Duplicates	CHEMBL104973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p0.sdf