CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191581_s0_p7 (2533921)

Formula C₂₅H₃₄FN₄O₂

MW 441.57

InChIKey RGJSRQYEJNNJLZ-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 8

Unbranched_Chain 2

Chiral_Centers 1

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 3.28

logP 4.5292

PSA 58.9

MR 127.815

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.01405

PM7_Total_Energy_ev -5324.60042

PM7_Electronic_Energy_ev -49687.22168

PM7_Dipole_Debye 23.13117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.462

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 450.42

PM7_COSMO_Volue_cubic_ang 555.85

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 10.462

PM7_Energy_Gap_ev 6.818

PM7_Global_Hardness_ev 3.409

PM7_Global_Softness_ev 0.2933411557641537

PM7_Chemical_Potential_ev -7.053

PM7_Electronigativity_ev 7.053

PM7_Back_Donation_Energy_ev -0.85225

PM7_Electrophilicity_ev 7.296099882663538

OPENEYE_Name 1-[(5-fluoro-2-pyridyl)methyl]-3-[[(2~{R})-2-isopropyl-2,3-dihydrobenzofuran-5-yl]methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea

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

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)N(C(=O)NCc1ccc2c(c1)C[C@@H](O2)C(C)C)Cc1ccc(cn1)F

InChI 1/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/p+1/fC25H34FN4O2/h28-29H/q+1

InChI_3D 1S/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/p+1/t24-/m1/s1

AuxInfo 1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,25,8,7,10,11,18,9,19,12,32,26,28,27,29,30,31/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;;;;s8;s11;s19s20s21;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s27;/rC:-7.5853,1.6095,0;-8.457,1.108,0;;-.8675,.4975,0;-6.7105,.1098,0;.8675,1.5027,0;-7.5724,-.3974,0;-6.712,1.1105,0;-8.4467,.1023,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.7774,-1.3834,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-8.7785,-1.4931,0;-10.1274,-2.9908,0;-11.3902,-2.3542,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-10.4405,-2.041,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-9.192,-.5749,0;1.7328,-.0038,0;-7.586,2.1095,0;-8.8911,1.3561,0;0,-.5,0;-1.3001,.2469,0;-6.2763,-.138,0;1.3012,1.7514,0;-7.7751,-1.8834,0;-7.2799,-1.4334,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-8.6724,-1.9817,0;-10.6023,-3.1473,0;-9.6525,-2.8342,0;-9.9708,-3.4656,0;-11.5468,-1.8793,0;-11.2337,-2.829,0;-11.8651,-2.5107,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-10.5971,-1.5662,0;-4.336,2.9925,0;-.8292,5.8805,0;

Duplicates CHEMBL5191581_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p7.sdf

Formula	C₂₅H₃₄FN₄O₂
MW	441.57
InChIKey	RGJSRQYEJNNJLZ-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	8
Unbranched_Chain	2
Chiral_Centers	1
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	3.28
logP	4.5292
PSA	58.9
MR	127.815
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.01405
PM7_Total_Energy_ev	-5324.60042
PM7_Electronic_Energy_ev	-49687.22168
PM7_Dipole_Debye	23.13117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.462
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	450.42
PM7_COSMO_Volue_cubic_ang	555.85
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	10.462
PM7_Energy_Gap_ev	6.818
PM7_Global_Hardness_ev	3.409
PM7_Global_Softness_ev	0.2933411557641537
PM7_Chemical_Potential_ev	-7.053
PM7_Electronigativity_ev	7.053
PM7_Back_Donation_Energy_ev	-0.85225
PM7_Electrophilicity_ev	7.296099882663538
OPENEYE_Name	1-[(5-fluoro-2-pyridyl)methyl]-3-[[(2~{R})-2-isopropyl-2,3-dihydrobenzofuran-5-yl]methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILES	c1cc2c(cc1CNC(=O)N(C3CC[NH+](CC3)C)Cc4ccc(cn4)F)CC(O2)C(C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)N(C(=O)NCc1ccc2c(c1)C[C@@H](O2)C(C)C)Cc1ccc(cn1)F
InChI	1/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/p+1/fC25H34FN4O2/h28-29H/q+1
InChI_3D	1S/C25H33FN4O2/c1-17(2)24-13-19-12-18(4-7-23(19)32-24)14-28-25(31)30(22-8-10-29(3)11-9-22)16-21-6-5-20(26)15-27-21/h4-7,12,15,17,22,24H,8-11,13-14,16H2,1-3H3,(H,28,31)/p+1/t24-/m1/s1
AuxInfo	1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,25,8,7,10,11,18,9,19,12,32,26,28,27,29,30,31/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;;;;s8;s11;s19s20s21;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s27;/rC:-7.5853,1.6095,0;-8.457,1.108,0;;-.8675,.4975,0;-6.7105,.1098,0;.8675,1.5027,0;-7.5724,-.3974,0;-6.712,1.1105,0;-8.4467,.1023,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.7774,-1.3834,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-8.7785,-1.4931,0;-10.1274,-2.9908,0;-11.3902,-2.3542,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-10.4405,-2.041,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-9.192,-.5749,0;1.7328,-.0038,0;-7.586,2.1095,0;-8.8911,1.3561,0;0,-.5,0;-1.3001,.2469,0;-6.2763,-.138,0;1.3012,1.7514,0;-7.7751,-1.8834,0;-7.2799,-1.4334,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-8.6724,-1.9817,0;-10.6023,-3.1473,0;-9.6525,-2.8342,0;-9.9708,-3.4656,0;-11.5468,-1.8793,0;-11.2337,-2.829,0;-11.8651,-2.5107,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-10.5971,-1.5662,0;-4.336,2.9925,0;-.8292,5.8805,0;
Duplicates	CHEMBL5191581_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191581_s0_p7.sdf