CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102356_s0_t0 (2510)

Formula C₃₀H₂₉F₆N₃O₅

MW 625.58

InChIKey RVKBMGOBDMERLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 4.0792

PSA 87.23

MR 154.018

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.6994

PM7_Total_Energy_ev -8906.72903

PM7_Electronic_Energy_ev -83088.21253

PM7_Dipole_Debye 8.47337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.497

PM7_COSMO_Area_square_ang 551.35

PM7_COSMO_Volue_cubic_ang 685.71

PM7_Electron_Affinity_ev 1.497

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.731964597509308

OPENEYE_Name (3~{a}~{R},6~{a}~{S})-1'-acetyl-2-(2-benzyloxyacetyl)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]spiro[3~{a},6~{a}-dihydro-1~{H}-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-4,6-dione

SMILES c1ccc(cc1)COCC(=O)N2CC3C(=O)N(C(=O)C3C24CCN(CC4)C(=O)C)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F

Canonical_SMILES CC(=O)N1CCC2(CC1)N(C[C@@H]1[C@H]2C(=O)N(C1=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)COCc1ccccc1

InChI 1/C30H29F6N3O5/c1-18(40)37-9-7-28(8-10-37)25-23(15-39(28)24(41)17-44-16-19-5-3-2-4-6-19)26(42)38(27(25)43)14-20-11-21(29(31,32)33)13-22(12-20)30(34,35)36/h2-6,11-13,23,25H,7-10,14-17H2,1H3

InChI_3D 1S/C30H29F6N3O5/c1-18(40)37-9-7-28(8-10-37)25-23(15-39(28)24(41)17-44-16-19-5-3-2-4-6-19)26(42)38(27(25)43)14-20-11-21(29(31,32)33)13-22(12-20)30(34,35)36/h2-6,11-13,23,25H,7-10,14-17H2,1H3/t23-,25+/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,5,17,18,19,20,6,7,8,26,21,27,28,15,9,10,11,12,22,16,23,13,14,24,29,30,39,40,41,42,43,44,32,31,33,36,37,34,35,38/E:(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)(29,30)(31,32,33,34,35,36)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;;;;s17;s18;;s13s21;s14s22;s17s18s23;s15;s10;s9;s16;s11;s12;s13s14s26;s15s19s20;s16s21s24;d13;d14;d15;d16;s27s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9144,10.4243,0;-6.7842,8.9229,0;-7.6495,10.4267,0;0,2.0104,0;-5.913,9.4242,0;-6.7783,10.9281,0;-7.6569,9.4216,0;-4.0764,7.4297,0;-3.2674,8.831,0;.6094,9.8873,0;0,6.0104,0;-.669,7.5709,0;-1.828,8.8581,0;.0741,8.24,0;-1.0848,9.5272,0;-2.4291,6.4787,0;-3.0982,7.2218,0;-2.5982,8.0878,0;-1.6201,7.8799,0;1.5604,9.5783,0;-5.0469,8.9242,0;0,3.0104,0;0,5.0104,0;-6.7754,11.928,0;-8.5237,8.9229,0;-4.1809,8.4242,0;-.1338,9.2182,0;-1.5155,6.8854,0;-4.8195,6.7606,0;-3.0594,9.8091,0;.4014,10.8655,0;.866,6.5104,0;0,4.0104,0;-7.7754,11.931,0;-5.7754,11.9251,0;-6.7725,12.928,0;-8.0249,8.0561,0;-9.0224,9.7896,0;-9.3904,8.4241,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.481,10.6736,0;-6.7835,8.4229,0;-8.0814,10.6786,0;-.275,7.2631,0;-.9038,7.1294,0;-2.2916,8.6708,0;-2.0929,9.2821,0;.5377,8.4273,0;.3391,7.816,0;-1.4788,9.835,0;-.8501,9.9687,0;-2.1791,6.0457,0;-2.8336,6.1848,0;-3.3482,6.7888,0;-3.0955,8.0356,0;1.7149,10.0538,0;1.4059,9.1028,0;2.0359,9.4238,0;-4.7969,9.3573,0;-5.2969,8.4912,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates CHEMBL102356_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102356_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102356_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102356_s0_t0.sdf

Formula	C₃₀H₂₉F₆N₃O₅
MW	625.58
InChIKey	RVKBMGOBDMERLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	4.0792
PSA	87.23
MR	154.018
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.6994
PM7_Total_Energy_ev	-8906.72903
PM7_Electronic_Energy_ev	-83088.21253
PM7_Dipole_Debye	8.47337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.497
PM7_COSMO_Area_square_ang	551.35
PM7_COSMO_Volue_cubic_ang	685.71
PM7_Electron_Affinity_ev	1.497
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.731964597509308
OPENEYE_Name	(3~{a}~{R},6~{a}~{S})-1'-acetyl-2-(2-benzyloxyacetyl)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]spiro[3~{a},6~{a}-dihydro-1~{H}-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-4,6-dione
SMILES	c1ccc(cc1)COCC(=O)N2CC3C(=O)N(C(=O)C3C24CCN(CC4)C(=O)C)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F
Canonical_SMILES	CC(=O)N1CCC2(CC1)N(C[C@@H]1[C@H]2C(=O)N(C1=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)COCc1ccccc1
InChI	1/C30H29F6N3O5/c1-18(40)37-9-7-28(8-10-37)25-23(15-39(28)24(41)17-44-16-19-5-3-2-4-6-19)26(42)38(27(25)43)14-20-11-21(29(31,32)33)13-22(12-20)30(34,35)36/h2-6,11-13,23,25H,7-10,14-17H2,1H3
InChI_3D	1S/C30H29F6N3O5/c1-18(40)37-9-7-28(8-10-37)25-23(15-39(28)24(41)17-44-16-19-5-3-2-4-6-19)26(42)38(27(25)43)14-20-11-21(29(31,32)33)13-22(12-20)30(34,35)36/h2-6,11-13,23,25H,7-10,14-17H2,1H3/t23-,25+/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,5,17,18,19,20,6,7,8,26,21,27,28,15,9,10,11,12,22,16,23,13,14,24,29,30,39,40,41,42,43,44,32,31,33,36,37,34,35,38/E:(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)(29,30)(31,32,33,34,35,36)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;;;;s17;s18;;s13s21;s14s22;s17s18s23;s15;s10;s9;s16;s11;s12;s13s14s26;s15s19s20;s16s21s24;d13;d14;d15;d16;s27s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9144,10.4243,0;-6.7842,8.9229,0;-7.6495,10.4267,0;0,2.0104,0;-5.913,9.4242,0;-6.7783,10.9281,0;-7.6569,9.4216,0;-4.0764,7.4297,0;-3.2674,8.831,0;.6094,9.8873,0;0,6.0104,0;-.669,7.5709,0;-1.828,8.8581,0;.0741,8.24,0;-1.0848,9.5272,0;-2.4291,6.4787,0;-3.0982,7.2218,0;-2.5982,8.0878,0;-1.6201,7.8799,0;1.5604,9.5783,0;-5.0469,8.9242,0;0,3.0104,0;0,5.0104,0;-6.7754,11.928,0;-8.5237,8.9229,0;-4.1809,8.4242,0;-.1338,9.2182,0;-1.5155,6.8854,0;-4.8195,6.7606,0;-3.0594,9.8091,0;.4014,10.8655,0;.866,6.5104,0;0,4.0104,0;-7.7754,11.931,0;-5.7754,11.9251,0;-6.7725,12.928,0;-8.0249,8.0561,0;-9.0224,9.7896,0;-9.3904,8.4241,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.481,10.6736,0;-6.7835,8.4229,0;-8.0814,10.6786,0;-.275,7.2631,0;-.9038,7.1294,0;-2.2916,8.6708,0;-2.0929,9.2821,0;.5377,8.4273,0;.3391,7.816,0;-1.4788,9.835,0;-.8501,9.9687,0;-2.1791,6.0457,0;-2.8336,6.1848,0;-3.3482,6.7888,0;-3.0955,8.0356,0;1.7149,10.0538,0;1.4059,9.1028,0;2.0359,9.4238,0;-4.7969,9.3573,0;-5.2969,8.4912,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	CHEMBL102356_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102356_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102356_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102356_s0_t0.sdf