CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101035_p7 (1094)

Formula C₂₇H₃₆N₅O₃

MW 478.61

InChIKey FRZNJFWQVYAVCE-JSNSETRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

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 0

XLogP3 0

XLogP 3.88

logP 5.1313

PSA 81.85

MR 143.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.53424

PM7_Total_Energy_ev -5611.20157

PM7_Electronic_Energy_ev -50261.27321

PM7_Dipole_Debye 36.59758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 528.3

PM7_COSMO_Volue_cubic_ang 591.49

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 5.644

PM7_Global_Hardness_ev 2.822

PM7_Global_Softness_ev 0.3543586109142452

PM7_Chemical_Potential_ev -7.135

PM7_Electronigativity_ev 7.135

PM7_Back_Donation_Energy_ev -0.7055

PM7_Electrophilicity_ev 9.019883947554925

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

SMILES c1cc(ccc1C)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCC[NH+]4CCOCC4

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

InChI 1/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)/p+1/fC27H36N5O3/h28-29,31H/q+1

InChI_3D 1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)/p+1

AuxInfo 1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,17,18,25,19,20,26,9,10,12,11,13,14,15,16,27,31,32,28,30,29,33,34,35/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;s9;d9;;;;s17;s18;s10;;;;;s25;s14s22s23s24;d14;s11s15s28;s17s18s25;s12s16;s15s16;d16;s19s20;s13s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s30;/rC:1.0925,-11.1378,0;-.4401,-11.9511,0;.6212,-10.2499,0;-.9113,-11.0632,0;1.5985,-5.4355,0;3.2283,-6.0305,0;1.9432,-4.4913,0;3.573,-5.0863,0;-1.1319,-7.7272,0;.5594,-11.9839,0;-.383,-10.2081,0;2.2428,-6.2004,0;2.9322,-4.3119,0;-2.0146,-8.197,0;-.413,-8.4245,0;.9149,-7.3124,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0282,-12.8672,0;-3.1448,-6.5282,0;-4.0262,-8.3235,0;-4.4831,-6.9851,0;1.9911,-1.8392,0;2.6331,-2.6058,0;-3.5855,-7.4258,0;-1.8464,-9.1832,0;-.8518,-9.3248,0;.8675,-.4975,0;1.8999,-7.1397,0;.572,-8.2518,0;.2729,-6.5457,0;.8675,1.5129,0;3.2752,-3.3725,0;1.5921,-11.1563,0;-.7048,-12.3753,0;.8878,-9.8268,0;-1.411,-11.0469,0;1.1062,-5.5226,0;3.5488,-6.4143,0;1.6211,-4.1089,0;4.0658,-5.0014,0;-1.0619,-7.2321,0;-.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;.5865,-13.1016,0;1.4699,-12.6328,0;1.2626,-13.3089,0;-2.6959,-6.7485,0;-2.9244,-6.0793,0;-3.5936,-6.3078,0;-4.475,-8.1031,0;-3.5773,-8.5438,0;-4.2465,-8.7723,0;-4.2628,-6.5363,0;-4.7035,-7.434,0;-4.932,-6.7648,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;2.2209,-7.523,0;.893,-8.6351,0;.5465,-.8808,0;

Duplicates CHEMBL101035_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p7.sdf

Formula	C₂₇H₃₆N₅O₃
MW	478.61
InChIKey	FRZNJFWQVYAVCE-JSNSETRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
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	0
XLogP3	0
XLogP	3.88
logP	5.1313
PSA	81.85
MR	143.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.53424
PM7_Total_Energy_ev	-5611.20157
PM7_Electronic_Energy_ev	-50261.27321
PM7_Dipole_Debye	36.59758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	528.3
PM7_COSMO_Volue_cubic_ang	591.49
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	5.644
PM7_Global_Hardness_ev	2.822
PM7_Global_Softness_ev	0.3543586109142452
PM7_Chemical_Potential_ev	-7.135
PM7_Electronigativity_ev	7.135
PM7_Back_Donation_Energy_ev	-0.7055
PM7_Electrophilicity_ev	9.019883947554925
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]urea
SMILES	c1cc(ccc1C)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCC[NH+]4CCOCC4
Canonical_SMILES	O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(cc1)OCC[NH+]1CCOCC1
InChI	1/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)/p+1/fC27H36N5O3/h28-29,31H/q+1
InChI_3D	1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)/p+1
AuxInfo	1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,17,18,25,19,20,26,9,10,12,11,13,14,15,16,27,31,32,28,30,29,33,34,35/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;s9;d9;;;;s17;s18;s10;;;;;s25;s14s22s23s24;d14;s11s15s28;s17s18s25;s12s16;s15s16;d16;s19s20;s13s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s30;/rC:1.0925,-11.1378,0;-.4401,-11.9511,0;.6212,-10.2499,0;-.9113,-11.0632,0;1.5985,-5.4355,0;3.2283,-6.0305,0;1.9432,-4.4913,0;3.573,-5.0863,0;-1.1319,-7.7272,0;.5594,-11.9839,0;-.383,-10.2081,0;2.2428,-6.2004,0;2.9322,-4.3119,0;-2.0146,-8.197,0;-.413,-8.4245,0;.9149,-7.3124,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0282,-12.8672,0;-3.1448,-6.5282,0;-4.0262,-8.3235,0;-4.4831,-6.9851,0;1.9911,-1.8392,0;2.6331,-2.6058,0;-3.5855,-7.4258,0;-1.8464,-9.1832,0;-.8518,-9.3248,0;.8675,-.4975,0;1.8999,-7.1397,0;.572,-8.2518,0;.2729,-6.5457,0;.8675,1.5129,0;3.2752,-3.3725,0;1.5921,-11.1563,0;-.7048,-12.3753,0;.8878,-9.8268,0;-1.411,-11.0469,0;1.1062,-5.5226,0;3.5488,-6.4143,0;1.6211,-4.1089,0;4.0658,-5.0014,0;-1.0619,-7.2321,0;-.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;.5865,-13.1016,0;1.4699,-12.6328,0;1.2626,-13.3089,0;-2.6959,-6.7485,0;-2.9244,-6.0793,0;-3.5936,-6.3078,0;-4.475,-8.1031,0;-3.5773,-8.5438,0;-4.2465,-8.7723,0;-4.2628,-6.5363,0;-4.7035,-7.434,0;-4.932,-6.7648,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;2.2209,-7.523,0;.893,-8.6351,0;.5465,-.8808,0;
Duplicates	CHEMBL101035_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p7.sdf