CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104119_p0 (4259)

Formula C₂₆H₂₇N₅O₃

MW 457.53

InChIKey CCSCCHWFDTVWIO-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 3.12

logP 4.4644

PSA 80.65

MR 136.1

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.74256

PM7_Total_Energy_ev -5372.02679

PM7_Electronic_Energy_ev -47615.30811

PM7_Dipole_Debye 4.10958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.224

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 465.3

PM7_COSMO_Volue_cubic_ang 544.18

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.224

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 2.79147938703553

OPENEYE_Name 1-[4-(2-morpholinoethoxy)-1-naphthyl]-3-(2-phenylpyrazol-3-yl)urea

SMILES c1ccc(cc1)n2c(ccn2)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5

Canonical_SMILES O=C(Nc1ccnn1c1ccccc1)Nc1ccc(c2c1cccc2)OCCN1CCOCC1

InChI 1/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)/f/h28-29H

InChI_3D 1S/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,10,11,12,13,21,22,25,23,24,26,16,14,15,17,18,19,20,27,30,31,29,28,32,33,34/E:(2,3)(6,7)(14,15)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;s12;d6;d7s14;d8s9;d10s14;d11s15;d12;;;;s21;s22;;s25;d13;s16s19s27;s21s22s25;s17s20;s19s20;d20;s23s24;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/rC:-6.7335,-8.3727,0;.0003,-7.0064,0;.87,-6.5012,0;-5.7824,-8.0636,0;-7.4806,-7.708,0;-.8661,-6.506,0;.8731,-5.4957,0;-5.5764,-7.0798,0;-7.2745,-6.7241,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-5.3093,-4.0194,0;-6.2883,-3.8156,0;-.8722,-5.5044,0;-.002,-5.0003,0;-6.3214,-6.405,0;-1.739,-5.0056,0;.0015,-3.9975,0;-5.2031,-5.0152,0;-3.471,-5.0104,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;-6.7901,-4.681,0;-6.1164,-5.4262,0;.8675,-.4975,0;-2.6036,-5.508,0;-4.3356,-5.5128,0;-3.4738,-4.0104,0;.8675,1.5129,0;.8675,-3.4975,0;-6.836,-8.8621,0;.001,-7.5064,0;1.3029,-6.7513,0;-5.4104,-8.3976,0;-7.9554,-7.8646,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-5.1009,-6.9252,0;-7.6481,-6.3917,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-4.9387,-3.6837,0;-6.4922,-3.3591,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.6022,-6.008,0;-4.3342,-6.0128,0;

Duplicates CHEMBL104119_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p0.sdf

Formula	C₂₆H₂₇N₅O₃
MW	457.53
InChIKey	CCSCCHWFDTVWIO-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	3.12
logP	4.4644
PSA	80.65
MR	136.1
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.74256
PM7_Total_Energy_ev	-5372.02679
PM7_Electronic_Energy_ev	-47615.30811
PM7_Dipole_Debye	4.10958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.224
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	465.3
PM7_COSMO_Volue_cubic_ang	544.18
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.224
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	2.79147938703553
OPENEYE_Name	1-[4-(2-morpholinoethoxy)-1-naphthyl]-3-(2-phenylpyrazol-3-yl)urea
SMILES	c1ccc(cc1)n2c(ccn2)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5
Canonical_SMILES	O=C(Nc1ccnn1c1ccccc1)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
InChI	1/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)/f/h28-29H
InChI_3D	1S/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,10,11,12,13,21,22,25,23,24,26,16,14,15,17,18,19,20,27,30,31,29,28,32,33,34/E:(2,3)(6,7)(14,15)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;s12;d6;d7s14;d8s9;d10s14;d11s15;d12;;;;s21;s22;;s25;d13;s16s19s27;s21s22s25;s17s20;s19s20;d20;s23s24;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/rC:-6.7335,-8.3727,0;.0003,-7.0064,0;.87,-6.5012,0;-5.7824,-8.0636,0;-7.4806,-7.708,0;-.8661,-6.506,0;.8731,-5.4957,0;-5.5764,-7.0798,0;-7.2745,-6.7241,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-5.3093,-4.0194,0;-6.2883,-3.8156,0;-.8722,-5.5044,0;-.002,-5.0003,0;-6.3214,-6.405,0;-1.739,-5.0056,0;.0015,-3.9975,0;-5.2031,-5.0152,0;-3.471,-5.0104,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;-6.7901,-4.681,0;-6.1164,-5.4262,0;.8675,-.4975,0;-2.6036,-5.508,0;-4.3356,-5.5128,0;-3.4738,-4.0104,0;.8675,1.5129,0;.8675,-3.4975,0;-6.836,-8.8621,0;.001,-7.5064,0;1.3029,-6.7513,0;-5.4104,-8.3976,0;-7.9554,-7.8646,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-5.1009,-6.9252,0;-7.6481,-6.3917,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-4.9387,-3.6837,0;-6.4922,-3.3591,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.6022,-6.008,0;-4.3342,-6.0128,0;
Duplicates	CHEMBL104119_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104119_p0.sdf