CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102879 (2991)

Formula C₃₀H₃₂FN₃O₄

MW 517.6

InChIKey GEOWQTGMJLRVOC-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 5.3643

PSA 87.74

MR 147.51

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.53221

PM7_Total_Energy_ev -6322.11262

PM7_Electronic_Energy_ev -57717.8602

PM7_Dipole_Debye 4.34222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 534.32

PM7_COSMO_Volue_cubic_ang 623.41

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.0899731519304257

OPENEYE_Name 1-[(1~{R})-1-(benzyloxymethyl)-2-[4-(4-fluorobenzoyl)-1-piperidyl]-2-oxo-ethyl]-3-(m-tolyl)urea

SMILES c1ccc(cc1)COCC(C(=O)N2CCC(CC2)C(=O)c3ccc(cc3)F)NC(=O)Nc4cccc(c4)C

Canonical_SMILES O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)F)COCc1ccccc1)Nc1cccc(c1)C

InChI 1/C30H32FN3O4/c1-21-6-5-9-26(18-21)32-30(37)33-27(20-38-19-22-7-3-2-4-8-22)29(36)34-16-14-24(15-17-34)28(35)23-10-12-25(31)13-11-23/h2-13,18,24,27H,14-17,19-20H2,1H3,(H2,32,33,37)/f/h32-33H

InChI_3D 1S/C30H32FN3O4/c1-21-6-5-9-26(18-21)32-30(37)33-27(20-38-19-22-7-3-2-4-8-22)29(36)34-16-14-24(15-17-34)28(35)23-10-12-25(31)13-11-23/h2-13,18,24,27H,14-17,19-20H2,1H3,(H2,32,33,37)/t27-/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,9,7,8,10,5,6,11,12,22,23,24,25,13,28,29,16,15,14,26,18,17,30,19,20,21,38,32,33,31,34,35,36,37/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;;s5d6;d7s8;s9d13;d10s13;s11d12;s14;;;;;s22;s23;s19s22s23;s16;s15;;s20s29;s20s24s25;s17s21;s21s30;d19;d20;d21;s28s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:6.0712,6.5156,0;6.0741,5.5156,0;5.2066,7.0181,0;2.3738,7.851,0;1.4249,-3.0459,0;-.2049,-2.4509,0;5.2036,5.013,0;4.3361,6.5155,0;1.8712,8.7156,0;1.8712,6.9804,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.3686,7.8479,0;.7807,-2.281,0;4.3301,5.5104,0;.8712,8.7185,0;.866,6.9745,0;.0912,-4.1695,0;1.1236,-1.3417,0;0,3.0104,0;.866,5.2425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3725,9.5852,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;.366,6.1085,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;1.866,5.2425,0;2.5981,4.5104,0;-.2517,-5.1089,0;6.5042,6.7656,0;6.5075,5.2662,0;5.2073,7.5181,0;2.8738,7.8517,0;1.9173,-2.9588,0;-.5253,-2.0671,0;5.205,4.513,0;3.9038,6.7668,0;2.1212,9.1486,0;2.1224,6.5482,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.1314,7.8494,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.8058,9.8346,0;-.0609,9.3358,0;.1231,10.0186,0;3.7141,4.5774,0;3.2141,5.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;-.134,6.1085,0;-.134,4.3764,0;

Duplicates CHEMBL102879

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102879.sdf

Formula	C₃₀H₃₂FN₃O₄
MW	517.6
InChIKey	GEOWQTGMJLRVOC-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	5.3643
PSA	87.74
MR	147.51
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.53221
PM7_Total_Energy_ev	-6322.11262
PM7_Electronic_Energy_ev	-57717.8602
PM7_Dipole_Debye	4.34222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	534.32
PM7_COSMO_Volue_cubic_ang	623.41
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.0899731519304257
OPENEYE_Name	1-[(1~{R})-1-(benzyloxymethyl)-2-[4-(4-fluorobenzoyl)-1-piperidyl]-2-oxo-ethyl]-3-(m-tolyl)urea
SMILES	c1ccc(cc1)COCC(C(=O)N2CCC(CC2)C(=O)c3ccc(cc3)F)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	O=C(N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)F)COCc1ccccc1)Nc1cccc(c1)C
InChI	1/C30H32FN3O4/c1-21-6-5-9-26(18-21)32-30(37)33-27(20-38-19-22-7-3-2-4-8-22)29(36)34-16-14-24(15-17-34)28(35)23-10-12-25(31)13-11-23/h2-13,18,24,27H,14-17,19-20H2,1H3,(H2,32,33,37)/f/h32-33H
InChI_3D	1S/C30H32FN3O4/c1-21-6-5-9-26(18-21)32-30(37)33-27(20-38-19-22-7-3-2-4-8-22)29(36)34-16-14-24(15-17-34)28(35)23-10-12-25(31)13-11-23/h2-13,18,24,27H,14-17,19-20H2,1H3,(H2,32,33,37)/t27-/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,9,7,8,10,5,6,11,12,22,23,24,25,13,28,29,16,15,14,26,18,17,30,19,20,21,38,32,33,31,34,35,36,37/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;;s5d6;d7s8;s9d13;d10s13;s11d12;s14;;;;;s22;s23;s19s22s23;s16;s15;;s20s29;s20s24s25;s17s21;s21s30;d19;d20;d21;s28s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:6.0712,6.5156,0;6.0741,5.5156,0;5.2066,7.0181,0;2.3738,7.851,0;1.4249,-3.0459,0;-.2049,-2.4509,0;5.2036,5.013,0;4.3361,6.5155,0;1.8712,8.7156,0;1.8712,6.9804,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.3686,7.8479,0;.7807,-2.281,0;4.3301,5.5104,0;.8712,8.7185,0;.866,6.9745,0;.0912,-4.1695,0;1.1236,-1.3417,0;0,3.0104,0;.866,5.2425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3725,9.5852,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;.366,6.1085,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;1.866,5.2425,0;2.5981,4.5104,0;-.2517,-5.1089,0;6.5042,6.7656,0;6.5075,5.2662,0;5.2073,7.5181,0;2.8738,7.8517,0;1.9173,-2.9588,0;-.5253,-2.0671,0;5.205,4.513,0;3.9038,6.7668,0;2.1212,9.1486,0;2.1224,6.5482,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.1314,7.8494,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.8058,9.8346,0;-.0609,9.3358,0;.1231,10.0186,0;3.7141,4.5774,0;3.2141,5.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;-.134,6.1085,0;-.134,4.3764,0;
Duplicates	CHEMBL102879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102879.sdf