CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104973_p7 (5165)

Formula C₃₂H₄₀N₅O₄

MW 558.7

InChIKey SNOHGEVGQIQRCN-UTVZFMJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.01

logP 6.2931

PSA 91.08

MR 167.791

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.15674

PM7_Total_Energy_ev -6574.63864

PM7_Electronic_Energy_ev -68567.21389

PM7_Dipole_Debye 21.87828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -3.564

PM7_COSMO_Area_square_ang 567.36

PM7_COSMO_Volue_cubic_ang 681.22

PM7_Electron_Affinity_ev 3.564

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 6.726

PM7_Global_Hardness_ev 3.363

PM7_Global_Softness_ev 0.29735355337496283

PM7_Chemical_Potential_ev -6.927

PM7_Electronigativity_ev 6.927

PM7_Back_Donation_Energy_ev -0.84075

PM7_Electrophilicity_ev 7.134006690454951

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

SMILES c1ccc2c(c1)c(cc(c2OCC[NH+]3CCOCC3)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(c1OCC[NH+]1CCOCC1)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)/p+1/fC32H40N5O4/h33-34,36H/q+1

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)/p+1

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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:5.5644,-5.5274,0;4.6206,-5.18,0;6.3314,-4.8849,0;4.4439,-4.1901,0;11.4429,-5.5701,0;13.0541,-4.9265,0;11.07,-4.6366,0;12.6813,-3.993,0;6.7627,-2.2658,0;10.2785,-1.6683,0;6.1645,-3.8973,0;5.2202,-3.5511,0;12.4331,-5.7103,0;11.6873,-3.8433,0;6.9321,-3.2562,0;5.8184,-1.9196,0;5.0437,-2.5639,0;11.2075,-1.2985,0;10.3458,-2.6675,0;8.6389,-2.9619,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;12.804,-6.6389,0;10.4817,-.0847,0;12.4213,-.5727,0;11.6955,.641,0;4.7096,-.589,0;1.9911,-1.8392,0;2.6331,-2.6058,0;11.4515,-.3287,0;11.8512,-2.0643,0;11.3164,-2.9147,0;.8675,-.4975,0;7.8705,-3.6018,0;9.5773,-3.3074,0;8.469,-1.9764,0;.8675,1.5129,0;5.6481,-.9342,0;3.3998,-1.9638,0;5.6502,-6.02,0;4.2374,-5.5011,0;6.8005,-5.0578,0;3.9747,-4.0174,0;11.1341,-5.9633,0;13.5489,-4.9988,0;10.575,-4.5665,0;12.9918,-3.6011,0;7.1469,-1.9458,0;9.8555,-1.4017,0;-.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;12.3397,-6.8244,0;13.2683,-6.4535,0;12.9895,-7.1033,0;10.3597,-.5696,0;10.6037,.4001,0;9.9968,.0372,0;12.5433,-.0879,0;12.2993,-1.0576,0;12.9062,-.6947,0;11.2106,.763,0;12.1804,.519,0;11.8175,1.1259,0;4.537,-1.0583,0;4.2403,-.4164,0;4.8822,-.1197,0;2.3744,-1.5181,0;1.6077,-2.1602,0;2.2498,-2.9269,0;2.9542,-2.9892,0;7.9554,-4.0945,0;9.6623,-3.8002,0;.5465,-.8808,0;

Duplicates CHEMBL104973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p7.sdf

Formula	C₃₂H₄₀N₅O₄
MW	558.7
InChIKey	SNOHGEVGQIQRCN-UTVZFMJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.01
logP	6.2931
PSA	91.08
MR	167.791
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.15674
PM7_Total_Energy_ev	-6574.63864
PM7_Electronic_Energy_ev	-68567.21389
PM7_Dipole_Debye	21.87828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-3.564
PM7_COSMO_Area_square_ang	567.36
PM7_COSMO_Volue_cubic_ang	681.22
PM7_Electron_Affinity_ev	3.564
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	6.726
PM7_Global_Hardness_ev	3.363
PM7_Global_Softness_ev	0.29735355337496283
PM7_Chemical_Potential_ev	-6.927
PM7_Electronigativity_ev	6.927
PM7_Back_Donation_Energy_ev	-0.84075
PM7_Electrophilicity_ev	7.134006690454951
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[3-methoxy-4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(cc(c2OCC[NH+]3CCOCC3)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(c1OCC[NH+]1CCOCC1)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)/p+1/fC32H40N5O4/h33-34,36H/q+1
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)/p+1
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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:5.5644,-5.5274,0;4.6206,-5.18,0;6.3314,-4.8849,0;4.4439,-4.1901,0;11.4429,-5.5701,0;13.0541,-4.9265,0;11.07,-4.6366,0;12.6813,-3.993,0;6.7627,-2.2658,0;10.2785,-1.6683,0;6.1645,-3.8973,0;5.2202,-3.5511,0;12.4331,-5.7103,0;11.6873,-3.8433,0;6.9321,-3.2562,0;5.8184,-1.9196,0;5.0437,-2.5639,0;11.2075,-1.2985,0;10.3458,-2.6675,0;8.6389,-2.9619,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;12.804,-6.6389,0;10.4817,-.0847,0;12.4213,-.5727,0;11.6955,.641,0;4.7096,-.589,0;1.9911,-1.8392,0;2.6331,-2.6058,0;11.4515,-.3287,0;11.8512,-2.0643,0;11.3164,-2.9147,0;.8675,-.4975,0;7.8705,-3.6018,0;9.5773,-3.3074,0;8.469,-1.9764,0;.8675,1.5129,0;5.6481,-.9342,0;3.3998,-1.9638,0;5.6502,-6.02,0;4.2374,-5.5011,0;6.8005,-5.0578,0;3.9747,-4.0174,0;11.1341,-5.9633,0;13.5489,-4.9988,0;10.575,-4.5665,0;12.9918,-3.6011,0;7.1469,-1.9458,0;9.8555,-1.4017,0;-.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;12.3397,-6.8244,0;13.2683,-6.4535,0;12.9895,-7.1033,0;10.3597,-.5696,0;10.6037,.4001,0;9.9968,.0372,0;12.5433,-.0879,0;12.2993,-1.0576,0;12.9062,-.6947,0;11.2106,.763,0;12.1804,.519,0;11.8175,1.1259,0;4.537,-1.0583,0;4.2403,-.4164,0;4.8822,-.1197,0;2.3744,-1.5181,0;1.6077,-2.1602,0;2.2498,-2.9269,0;2.9542,-2.9892,0;7.9554,-4.0945,0;9.6623,-3.8002,0;.5465,-.8808,0;
Duplicates	CHEMBL104973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104973_p7.sdf