CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194545_p0 (2537156)

Formula C₂₅H₃₃FN₄O₂

MW 440.56

InChIKey UITDBVOQAAFIIU-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.4591

PSA 57.7

MR 126.891

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.79946

PM7_Total_Energy_ev -5317.4754

PM7_Electronic_Energy_ev -50093.57184

PM7_Dipole_Debye 7.04609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 429.13

PM7_COSMO_Volue_cubic_ang 561.08

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 2.8396296621182584

OPENEYE_Name 3-[(2,2-dimethylchroman-6-yl)methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)urea

SMILES c1cc2c(cc1CNC(=O)N(C3CCN(CC3)C)Cc4ccc(cn4)F)CCC(O2)(C)C

Canonical_SMILES CN1CCC(CC1)N(C(=O)NCc1ccc2c(c1)CCC(O2)(C)C)Cc1ccc(cn1)F

InChI 1/C25H33FN4O2/c1-25(2)11-8-19-14-18(4-7-23(19)32-25)15-28-24(31)30(22-9-12-29(3)13-10-22)17-21-6-5-20(26)16-27-21/h4-7,14,16,22H,8-13,15,17H2,1-3H3,(H,28,31)/f/h28H

InChI_3D 1S/C25H33FN4O2/c1-25(2)11-8-19-14-18(4-7-23(19)32-25)15-28-24(31)30(22-9-12-29(3)13-10-22)17-21-6-5-20(26)16-27-21/h4-7,14,16,22H,8-13,15,17H2,1-3H3,(H,28,31)

AuxInfo 1/1/N:21,22,23,1,3,4,2,13,15,16,14,17,18,5,24,6,25,8,7,10,11,19,9,12,20,32,26,28,27,29,30,31/E:(1,2)(9,10)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;s13;;;s15;s16;s15s16;s14;s20;s20;;s8;s11;s6d11;s17s18s23;s12s24;s12s19s25;d12;s9s20;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:-2.6101,6.5017,0;-2.6085,7.5075,0;;-.8675,.4975,0;-4.3462,6.494,0;.8675,1.5027,0;-4.3545,7.494,0;-3.4788,5.995,0;-3.4854,8.0025,0;.8675,.4975,0;-.8675,1.5027,0;-2.6054,3.4976,0;-5.2247,7.9897,0;-5.2332,8.9959,0;-5.1004,1.4454,0;-3.4689,.8552,0;-5.4424,.5001,0;-3.8108,-.0901,0;-4.1154,1.6181,0;-4.364,9.5044,0;-3.2486,10.8529,0;-5.4974,10.8377,0;-5.1395,-1.2128,0;-3.4759,4.995,0;-1.735,2.0001,0;0,2.0104,0;-4.7993,-.2724,0;-3.4729,3.995,0;-2.6025,2.4976,0;-1.7409,4.0001,0;-3.4862,9.0066,0;1.7328,-.0038,0;-2.1767,6.2523,0;-2.1765,7.7592,0;0,-.5,0;-1.3001,.2469,0;-4.7779,6.2419,0;1.3012,1.7514,0;-5.7178,8.0728,0;-5.3926,7.5187,0;-5.4073,9.4646,0;-5.725,8.9054,0;-5.1005,1.9454,0;-5.5929,1.5317,0;-3.0352,.6065,0;-3.149,1.2395,0;-5.8754,.7501,0;-5.7645,.1177,0;-3.8079,-.5901,0;-3.3181,-.1749,0;-4.2869,2.0878,0;-2.8634,10.5342,0;-3.6339,11.1716,0;-2.93,11.2382,0;-5.1165,11.1616,0;-5.8784,10.5139,0;-5.8213,11.2187,0;-4.6693,-1.3828,0;-5.6096,-1.0427,0;-5.3095,-1.683,0;-3.9759,4.9935,0;-2.9759,4.9965,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.9052,3.7437,0;

Duplicates CHEMBL5194545_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p0.sdf

Formula	C₂₅H₃₃FN₄O₂
MW	440.56
InChIKey	UITDBVOQAAFIIU-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.4591
PSA	57.7
MR	126.891
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.79946
PM7_Total_Energy_ev	-5317.4754
PM7_Electronic_Energy_ev	-50093.57184
PM7_Dipole_Debye	7.04609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	429.13
PM7_COSMO_Volue_cubic_ang	561.08
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	2.8396296621182584
OPENEYE_Name	3-[(2,2-dimethylchroman-6-yl)methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)urea
SMILES	c1cc2c(cc1CNC(=O)N(C3CCN(CC3)C)Cc4ccc(cn4)F)CCC(O2)(C)C
Canonical_SMILES	CN1CCC(CC1)N(C(=O)NCc1ccc2c(c1)CCC(O2)(C)C)Cc1ccc(cn1)F
InChI	1/C25H33FN4O2/c1-25(2)11-8-19-14-18(4-7-23(19)32-25)15-28-24(31)30(22-9-12-29(3)13-10-22)17-21-6-5-20(26)16-27-21/h4-7,14,16,22H,8-13,15,17H2,1-3H3,(H,28,31)/f/h28H
InChI_3D	1S/C25H33FN4O2/c1-25(2)11-8-19-14-18(4-7-23(19)32-25)15-28-24(31)30(22-9-12-29(3)13-10-22)17-21-6-5-20(26)16-27-21/h4-7,14,16,22H,8-13,15,17H2,1-3H3,(H,28,31)
AuxInfo	1/1/N:21,22,23,1,3,4,2,13,15,16,14,17,18,5,24,6,25,8,7,10,11,19,9,12,20,32,26,28,27,29,30,31/E:(1,2)(9,10)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;s13;;;s15;s16;s15s16;s14;s20;s20;;s8;s11;s6d11;s17s18s23;s12s24;s12s19s25;d12;s9s20;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:-2.6101,6.5017,0;-2.6085,7.5075,0;;-.8675,.4975,0;-4.3462,6.494,0;.8675,1.5027,0;-4.3545,7.494,0;-3.4788,5.995,0;-3.4854,8.0025,0;.8675,.4975,0;-.8675,1.5027,0;-2.6054,3.4976,0;-5.2247,7.9897,0;-5.2332,8.9959,0;-5.1004,1.4454,0;-3.4689,.8552,0;-5.4424,.5001,0;-3.8108,-.0901,0;-4.1154,1.6181,0;-4.364,9.5044,0;-3.2486,10.8529,0;-5.4974,10.8377,0;-5.1395,-1.2128,0;-3.4759,4.995,0;-1.735,2.0001,0;0,2.0104,0;-4.7993,-.2724,0;-3.4729,3.995,0;-2.6025,2.4976,0;-1.7409,4.0001,0;-3.4862,9.0066,0;1.7328,-.0038,0;-2.1767,6.2523,0;-2.1765,7.7592,0;0,-.5,0;-1.3001,.2469,0;-4.7779,6.2419,0;1.3012,1.7514,0;-5.7178,8.0728,0;-5.3926,7.5187,0;-5.4073,9.4646,0;-5.725,8.9054,0;-5.1005,1.9454,0;-5.5929,1.5317,0;-3.0352,.6065,0;-3.149,1.2395,0;-5.8754,.7501,0;-5.7645,.1177,0;-3.8079,-.5901,0;-3.3181,-.1749,0;-4.2869,2.0878,0;-2.8634,10.5342,0;-3.6339,11.1716,0;-2.93,11.2382,0;-5.1165,11.1616,0;-5.8784,10.5139,0;-5.8213,11.2187,0;-4.6693,-1.3828,0;-5.6096,-1.0427,0;-5.3095,-1.683,0;-3.9759,4.9935,0;-2.9759,4.9965,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.9052,3.7437,0;
Duplicates	CHEMBL5194545_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p0.sdf