CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100877 (918)

Formula C₂₈H₂₅NO₃

MW 423.51

InChIKey QFFHWRGGWYGYRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 6.1838

PSA 38.77

MR 130.748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.51791

PM7_Total_Energy_ev -4847.32318

PM7_Electronic_Energy_ev -43767.10268

PM7_Dipole_Debye 4.54615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 428.18

PM7_COSMO_Volue_cubic_ang 515.65

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 2.8152428072062383

OPENEYE_Name (4~{S},5~{S})-1,5-bis(4-methoxyphenyl)-4-(2-naphthyl)pyrrolidin-2-one

SMILES c1ccc2cc(ccc2c1)C3CC(=O)N(C3c4ccc(cc4)OC)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1[C@@H](CC(=O)N1c1ccc(cc1)OC)c1ccc2c(c1)cccc2

InChI 1/C28H25NO3/c1-31-24-13-9-20(10-14-24)28-26(22-8-7-19-5-3-4-6-21(19)17-22)18-27(30)29(28)23-11-15-25(32-2)16-12-23/h3-17,26,28H,18H2,1-2H3

InChI_3D 1S/C28H25NO3/c1-31-24-13-9-20(10-14-24)28-26(22-8-7-19-5-3-4-6-21(19)17-22)18-27(30)29(28)23-11-15-25(32-2)16-12-23/h3-17,26,28H,18H2,1-2H3/t26-,28+/m0/s1

AuxInfo 1/0/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,16,18,17,19,20,21,22,25,23,26,29,30,31,32/E:(9,10)(11,12)(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d7;s8;d9;s10;;d3s5;d4s15s16;s7d8;s6d15;s9d10;s11d12;s13d14;;s23;s19s24;s18s25;;;s20s23s26;d23;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:-.4127,-5.1415,0;-1.2257,-4.5495,0;.5006,-4.7329,0;-1.1253,-3.549,0;1.5233,-3.3303,0;1.6309,-2.3312,0;3.7191,.826,0;3.0107,-.7578,0;-.369,3.0388,0;1.366,3.0414,0;4.6367,.4155,0;3.9283,-1.1682,0;-.3705,4.044,0;1.3645,4.0466,0;-.1041,-2.1484,0;.6098,-3.7373,0;-.204,-3.1463,0;2.9108,.2372,0;.8172,-1.7403,0;.4993,2.5426,0;4.7459,-.5837,0;.4962,4.553,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;6.4688,-.4056,0;-.3721,6.0517,0;.5008,1.5426,0;-1.2577,1.2604,0;5.6588,-.992,0;.4947,5.553,0;-.4648,-5.6388,0;-1.6821,-4.7537,0;.9047,-5.0274,0;-1.5295,-3.2546,0;1.9275,-3.6247,0;2.0879,-2.1284,0;3.667,1.3233,0;2.6052,-1.0504,0;-.8013,2.7875,0;1.799,2.7915,0;5.0409,.7099,0;3.9782,-1.6657,0;-.8047,4.292,0;1.7978,4.296,0;-.5091,-1.8552,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.5638,1.3845,0;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;-.6215,5.6183,0;-.8055,6.301,0;-.1228,6.4851,0;

Duplicates CHEMBL100877;CHEMBL101271

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100877.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100877.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100877.sdf

Formula	C₂₈H₂₅NO₃
MW	423.51
InChIKey	QFFHWRGGWYGYRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	6.1838
PSA	38.77
MR	130.748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.51791
PM7_Total_Energy_ev	-4847.32318
PM7_Electronic_Energy_ev	-43767.10268
PM7_Dipole_Debye	4.54615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	428.18
PM7_COSMO_Volue_cubic_ang	515.65
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	2.8152428072062383
OPENEYE_Name	(4~{S},5~{S})-1,5-bis(4-methoxyphenyl)-4-(2-naphthyl)pyrrolidin-2-one
SMILES	c1ccc2cc(ccc2c1)C3CC(=O)N(C3c4ccc(cc4)OC)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1[C@@H](CC(=O)N1c1ccc(cc1)OC)c1ccc2c(c1)cccc2
InChI	1/C28H25NO3/c1-31-24-13-9-20(10-14-24)28-26(22-8-7-19-5-3-4-6-21(19)17-22)18-27(30)29(28)23-11-15-25(32-2)16-12-23/h3-17,26,28H,18H2,1-2H3
InChI_3D	1S/C28H25NO3/c1-31-24-13-9-20(10-14-24)28-26(22-8-7-19-5-3-4-6-21(19)17-22)18-27(30)29(28)23-11-15-25(32-2)16-12-23/h3-17,26,28H,18H2,1-2H3/t26-,28+/m0/s1
AuxInfo	1/0/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,16,18,17,19,20,21,22,25,23,26,29,30,31,32/E:(9,10)(11,12)(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d7;s8;d9;s10;;d3s5;d4s15s16;s7d8;s6d15;s9d10;s11d12;s13d14;;s23;s19s24;s18s25;;;s20s23s26;d23;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:-.4127,-5.1415,0;-1.2257,-4.5495,0;.5006,-4.7329,0;-1.1253,-3.549,0;1.5233,-3.3303,0;1.6309,-2.3312,0;3.7191,.826,0;3.0107,-.7578,0;-.369,3.0388,0;1.366,3.0414,0;4.6367,.4155,0;3.9283,-1.1682,0;-.3705,4.044,0;1.3645,4.0466,0;-.1041,-2.1484,0;.6098,-3.7373,0;-.204,-3.1463,0;2.9108,.2372,0;.8172,-1.7403,0;.4993,2.5426,0;4.7459,-.5837,0;.4962,4.553,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;6.4688,-.4056,0;-.3721,6.0517,0;.5008,1.5426,0;-1.2577,1.2604,0;5.6588,-.992,0;.4947,5.553,0;-.4648,-5.6388,0;-1.6821,-4.7537,0;.9047,-5.0274,0;-1.5295,-3.2546,0;1.9275,-3.6247,0;2.0879,-2.1284,0;3.667,1.3233,0;2.6052,-1.0504,0;-.8013,2.7875,0;1.799,2.7915,0;5.0409,.7099,0;3.9782,-1.6657,0;-.8047,4.292,0;1.7978,4.296,0;-.5091,-1.8552,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.5638,1.3845,0;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;-.6215,5.6183,0;-.8055,6.301,0;-.1228,6.4851,0;
Duplicates	CHEMBL100877;CHEMBL101271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100877.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100877.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100877.sdf