CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107850_p0 (8398)

Formula C₃₁H₃₇N₅O₄

MW 543.66

InChIKey GPWFFJYJAIOOMC-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 5.0427

PSA 100.88

MR 161.498

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.79995

PM7_Total_Energy_ev -6417.13431

PM7_Electronic_Energy_ev -62926.75607

PM7_Dipole_Debye 4.45106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.114

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 562.33

PM7_COSMO_Volue_cubic_ang 662

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.114

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 2.6654576432256314

OPENEYE_Name 1-[5-(2-hydroxy-1,1-dimethyl-ethyl)-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)CO

Canonical_SMILES OCC(c1nn(c(c1)NC(=O)Nc1ccc(c2c1cccc2)OCCN1CCOCC1)c1ccc(cc1)C)(C)C

InChI 1/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)/f/h32-33H

InChI_3D 1S/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,6,7,8,9,10,21,22,28,23,24,29,11,30,14,15,12,13,16,17,18,19,20,31,35,36,32,34,33,39,37,38,40/E:(2,3)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;;d3;d4s12;s5d6;s7d8;d9s12;d10s13;s11;d11;;;;s21;s22;s14;;;;s28;;s18s26s27s30;d18;s15s19s32;s21s22s28;s16s20;s19s20;d20;s23s24;s30;s17s29;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;s29;s29;s30;s30;s35;s36;s39;/rC:.0003,-7.0064,0;.87,-6.5012,0;-.8661,-6.506,0;.8731,-5.4957,0;-7.2682,-5.5067,0;-7.8001,-7.1582,0;-6.3114,-5.8149,0;-6.8432,-7.4663,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-3.5203,-7.0982,0;-.8722,-5.5044,0;-.002,-5.0003,0;-8.0077,-6.18,0;-6.0941,-6.7962,0;-1.739,-5.0056,0;.0015,-3.9975,0;-3.828,-8.0496,0;-4.3329,-6.5128,0;-3.471,-5.0104,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.9595,-5.8734,0;-3.5995,-10.0522,0;-1.9867,-8.8695,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.2018,-10.2673,0;-2.7931,-9.4609,0;-4.8283,-8.0571,0;-5.1422,-7.1028,0;.8675,-.4975,0;-2.6036,-5.508,0;-4.3356,-5.5128,0;-3.4738,-4.0104,0;.8675,1.5129,0;-1.6104,-11.0737,0;.8675,-3.4975,0;.001,-7.5064,0;1.3029,-6.7513,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-7.3741,-5.0181,0;-8.1712,-7.4932,0;-5.9417,-5.4783,0;-6.7395,-7.9555,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-3.0452,-6.9424,0;-.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;-8.8063,-5.3975,0;-9.1128,-6.3493,0;-9.4355,-5.7201,0;-3.8952,-9.649,0;-3.3039,-10.4554,0;-4.0027,-10.3479,0;-1.691,-9.2727,0;-2.2824,-8.4663,0;-1.5835,-8.5738,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.605,-10.563,0;-1.7986,-9.9716,0;-2.6022,-6.008,0;-4.7694,-5.264,0;-1.8118,-11.5314,0;

Duplicates CHEMBL107850_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p0.sdf

Formula	C₃₁H₃₇N₅O₄
MW	543.66
InChIKey	GPWFFJYJAIOOMC-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	5.0427
PSA	100.88
MR	161.498
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.79995
PM7_Total_Energy_ev	-6417.13431
PM7_Electronic_Energy_ev	-62926.75607
PM7_Dipole_Debye	4.45106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.114
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	562.33
PM7_COSMO_Volue_cubic_ang	662
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.114
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	2.6654576432256314
OPENEYE_Name	1-[5-(2-hydroxy-1,1-dimethyl-ethyl)-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)CO
Canonical_SMILES	OCC(c1nn(c(c1)NC(=O)Nc1ccc(c2c1cccc2)OCCN1CCOCC1)c1ccc(cc1)C)(C)C
InChI	1/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)/f/h32-33H
InChI_3D	1S/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,6,7,8,9,10,21,22,28,23,24,29,11,30,14,15,12,13,16,17,18,19,20,31,35,36,32,34,33,39,37,38,40/E:(2,3)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;;d3;d4s12;s5d6;s7d8;d9s12;d10s13;s11;d11;;;;s21;s22;s14;;;;s28;;s18s26s27s30;d18;s15s19s32;s21s22s28;s16s20;s19s20;d20;s23s24;s30;s17s29;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;s29;s29;s30;s30;s35;s36;s39;/rC:.0003,-7.0064,0;.87,-6.5012,0;-.8661,-6.506,0;.8731,-5.4957,0;-7.2682,-5.5067,0;-7.8001,-7.1582,0;-6.3114,-5.8149,0;-6.8432,-7.4663,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-3.5203,-7.0982,0;-.8722,-5.5044,0;-.002,-5.0003,0;-8.0077,-6.18,0;-6.0941,-6.7962,0;-1.739,-5.0056,0;.0015,-3.9975,0;-3.828,-8.0496,0;-4.3329,-6.5128,0;-3.471,-5.0104,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.9595,-5.8734,0;-3.5995,-10.0522,0;-1.9867,-8.8695,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.2018,-10.2673,0;-2.7931,-9.4609,0;-4.8283,-8.0571,0;-5.1422,-7.1028,0;.8675,-.4975,0;-2.6036,-5.508,0;-4.3356,-5.5128,0;-3.4738,-4.0104,0;.8675,1.5129,0;-1.6104,-11.0737,0;.8675,-3.4975,0;.001,-7.5064,0;1.3029,-6.7513,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-7.3741,-5.0181,0;-8.1712,-7.4932,0;-5.9417,-5.4783,0;-6.7395,-7.9555,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-3.0452,-6.9424,0;-.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;-8.8063,-5.3975,0;-9.1128,-6.3493,0;-9.4355,-5.7201,0;-3.8952,-9.649,0;-3.3039,-10.4554,0;-4.0027,-10.3479,0;-1.691,-9.2727,0;-2.2824,-8.4663,0;-1.5835,-8.5738,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.605,-10.563,0;-1.7986,-9.9716,0;-2.6022,-6.008,0;-4.7694,-5.264,0;-1.8118,-11.5314,0;
Duplicates	CHEMBL107850_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p0.sdf