CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194545_p7 (2537157)

Formula C₂₅H₃₄FN₄O₂

MW 441.57

InChIKey UITDBVOQAAFIIU-OXFBIYBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.6733

PSA 58.9

MR 127.853

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.74503

PM7_Total_Energy_ev -5325.04351

PM7_Electronic_Energy_ev -50483.11182

PM7_Dipole_Debye 22.32283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev -3.624

PM7_COSMO_Area_square_ang 439.3

PM7_COSMO_Volue_cubic_ang 561.93

PM7_Electron_Affinity_ev 3.624

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 6.77

PM7_Global_Hardness_ev 3.385

PM7_Global_Softness_ev 0.29542097488921715

PM7_Chemical_Potential_ev -7.009

PM7_Electronigativity_ev 7.009

PM7_Back_Donation_Energy_ev -0.84625

PM7_Electrophilicity_ev 7.256437370753323

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

SMILES c1cc2c(cc1CNC(=O)N(C3CC[NH+](CC3)C)Cc4ccc(cn4)F)CCC(O2)(C)C

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC25H34FN4O2/h28-29H/q+1

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)/p+1

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.452,1.8223,0;-2.8205,1.2321,0;-4.794,.877,0;-3.1624,.2869,0;-3.467,1.995,0;-4.364,9.5044,0;-3.2486,10.8529,0;-5.4974,10.8377,0;-3.5459,-1.5376,0;-3.4759,4.995,0;-1.735,2.0001,0;0,2.0104,0;-4.1509,.1045,0;-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;-4.4521,2.3223,0;-4.9445,1.9086,0;-2.3867,.9834,0;-2.5006,1.6164,0;-5.227,1.127,0;-5.1161,.4946,0;-3.1595,-.2131,0;-2.6697,.202,0;-3.6385,2.4647,0;-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;-4.015,-1.7104,0;-3.0767,-1.3647,0;-3.373,-2.0067,0;-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;-4.5839,-.1455,0;

Duplicates CHEMBL5194545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p7.sdf

Formula	C₂₅H₃₄FN₄O₂
MW	441.57
InChIKey	UITDBVOQAAFIIU-OXFBIYBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.6733
PSA	58.9
MR	127.853
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.74503
PM7_Total_Energy_ev	-5325.04351
PM7_Electronic_Energy_ev	-50483.11182
PM7_Dipole_Debye	22.32283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	-3.624
PM7_COSMO_Area_square_ang	439.3
PM7_COSMO_Volue_cubic_ang	561.93
PM7_Electron_Affinity_ev	3.624
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	6.77
PM7_Global_Hardness_ev	3.385
PM7_Global_Softness_ev	0.29542097488921715
PM7_Chemical_Potential_ev	-7.009
PM7_Electronigativity_ev	7.009
PM7_Back_Donation_Energy_ev	-0.84625
PM7_Electrophilicity_ev	7.256437370753323
OPENEYE_Name	3-[(2,2-dimethylchroman-6-yl)methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILES	c1cc2c(cc1CNC(=O)N(C3CC[NH+](CC3)C)Cc4ccc(cn4)F)CCC(O2)(C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC25H34FN4O2/h28-29H/q+1
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)/p+1
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.452,1.8223,0;-2.8205,1.2321,0;-4.794,.877,0;-3.1624,.2869,0;-3.467,1.995,0;-4.364,9.5044,0;-3.2486,10.8529,0;-5.4974,10.8377,0;-3.5459,-1.5376,0;-3.4759,4.995,0;-1.735,2.0001,0;0,2.0104,0;-4.1509,.1045,0;-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;-4.4521,2.3223,0;-4.9445,1.9086,0;-2.3867,.9834,0;-2.5006,1.6164,0;-5.227,1.127,0;-5.1161,.4946,0;-3.1595,-.2131,0;-2.6697,.202,0;-3.6385,2.4647,0;-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;-4.015,-1.7104,0;-3.0767,-1.3647,0;-3.373,-2.0067,0;-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;-4.5839,-.1455,0;
Duplicates	CHEMBL5194545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194545_p7.sdf