CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101504_s0 (1593)

Formula C₂₁H₂₈N₂O₃

MW 356.46

InChIKey SPRAISFZWHQEFO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.8615

PSA 50.8

MR 107.737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.70358

PM7_Total_Energy_ev -4214.1325

PM7_Electronic_Energy_ev -36093.56376

PM7_Dipole_Debye 6.04187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 372.4

PM7_COSMO_Volue_cubic_ang 438.43

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 2.294418659072967

OPENEYE_Name (5~{S})-5-[4-methoxy-3-[[(1~{R},2~{R},6~{R},7~{S})-4-tricyclo[5.2.1.0^{2,6}]decanyl]oxy]phenyl]-1-methyl-imidazolidin-2-one

SMILES c1cc(c(cc1C2CNC(=O)N2C)OC3CC4C5CCC(C5)C4C3)OC

Canonical_SMILES COc1ccc(cc1O[C@@H]1C[C@H]2[C@H](C1)[C@@H]1C[C@H]2CC1)[C@H]1CNC(=O)N1C

InChI 1/C21H28N2O3/c1-23-18(11-22-21(23)24)14-5-6-19(25-2)20(8-14)26-15-9-16-12-3-4-13(7-12)17(16)10-15/h5-6,8,12-13,15-18H,3-4,7,9-11H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H28N2O3/c1-23-18(11-22-21(23)24)14-5-6-19(25-2)20(8-14)26-15-9-16-12-3-4-13(7-12)17(16)10-15/h5-6,8,12-13,15-18H,3-4,7,9-11H2,1-2H3,(H,22,24)/t12-,13+,15-,16-,17-,18-/m1/s1

AuxInfo 1/1/N:20,21,8,9,1,2,10,3,11,12,13,15,16,4,19,17,18,14,5,6,7,22,23,24,26,25/E:(3,4)(9,10)(12,13)(16,17)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;;s4s13;s8s10;s9s10;s11s15;s12s16s17;s11s12;;;s7s13;s7s14s20;d7;s6s19;s5s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-2.0123,-.7532,0;-2.9243,-1.1634,0;-2.7194,.8313,0;-1.9057,.2411,0;-3.738,-.5732,0;-3.6397,.4271,0;1.3131,.9519,0;-9.3291,.8223,0;-9.0242,1.781,0;-8.8786,1.1847,0;-6.8644,-.2934,0;-6.3604,1.2619,0;;-.3065,.9519,0;-8.6652,.0725,0;-8.0417,1.9935,0;-7.6725,.2957,0;-7.3677,1.2543,0;-6.0473,.3011,0;.4992,2.5426,0;-4.7508,-1.9783,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.4492,1.0142,0;-4.65,-.9834,0;-1.6075,-1.0468,0;-2.9754,-1.6607,0;-2.666,1.3284,0;-9.6383,.4293,0;-9.7709,1.0564,0;-9.5197,1.848,0;-9.0439,2.2807,0;-9.3424,.9981,0;-9.1506,1.6042,0;-6.5299,-.665,0;-7.1993,-.6647,0;-6.4153,1.7589,0;-5.8717,1.3674,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-8.8189,-.4033,0;-7.8896,2.4697,0;-8.0104,.6642,0;-7.1675,1.7125,0;-5.797,-.1317,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-4.2533,-2.0287,0;-5.2482,-1.9279,0;-4.8012,-2.4757,0;1.2948,-.4048,0;

Duplicates CHEMBL101504_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101504_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101504_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101504_s0.sdf

Formula	C₂₁H₂₈N₂O₃
MW	356.46
InChIKey	SPRAISFZWHQEFO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.8615
PSA	50.8
MR	107.737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.70358
PM7_Total_Energy_ev	-4214.1325
PM7_Electronic_Energy_ev	-36093.56376
PM7_Dipole_Debye	6.04187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	372.4
PM7_COSMO_Volue_cubic_ang	438.43
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	2.294418659072967
OPENEYE_Name	(5~{S})-5-[4-methoxy-3-[[(1~{R},2~{R},6~{R},7~{S})-4-tricyclo[5.2.1.0^{2,6}]decanyl]oxy]phenyl]-1-methyl-imidazolidin-2-one
SMILES	c1cc(c(cc1C2CNC(=O)N2C)OC3CC4C5CCC(C5)C4C3)OC
Canonical_SMILES	COc1ccc(cc1O[C@@H]1C[C@H]2[C@H](C1)[C@@H]1C[C@H]2CC1)[C@H]1CNC(=O)N1C
InChI	1/C21H28N2O3/c1-23-18(11-22-21(23)24)14-5-6-19(25-2)20(8-14)26-15-9-16-12-3-4-13(7-12)17(16)10-15/h5-6,8,12-13,15-18H,3-4,7,9-11H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H28N2O3/c1-23-18(11-22-21(23)24)14-5-6-19(25-2)20(8-14)26-15-9-16-12-3-4-13(7-12)17(16)10-15/h5-6,8,12-13,15-18H,3-4,7,9-11H2,1-2H3,(H,22,24)/t12-,13+,15-,16-,17-,18-/m1/s1
AuxInfo	1/1/N:20,21,8,9,1,2,10,3,11,12,13,15,16,4,19,17,18,14,5,6,7,22,23,24,26,25/E:(3,4)(9,10)(12,13)(16,17)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;;s4s13;s8s10;s9s10;s11s15;s12s16s17;s11s12;;;s7s13;s7s14s20;d7;s6s19;s5s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-2.0123,-.7532,0;-2.9243,-1.1634,0;-2.7194,.8313,0;-1.9057,.2411,0;-3.738,-.5732,0;-3.6397,.4271,0;1.3131,.9519,0;-9.3291,.8223,0;-9.0242,1.781,0;-8.8786,1.1847,0;-6.8644,-.2934,0;-6.3604,1.2619,0;;-.3065,.9519,0;-8.6652,.0725,0;-8.0417,1.9935,0;-7.6725,.2957,0;-7.3677,1.2543,0;-6.0473,.3011,0;.4992,2.5426,0;-4.7508,-1.9783,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.4492,1.0142,0;-4.65,-.9834,0;-1.6075,-1.0468,0;-2.9754,-1.6607,0;-2.666,1.3284,0;-9.6383,.4293,0;-9.7709,1.0564,0;-9.5197,1.848,0;-9.0439,2.2807,0;-9.3424,.9981,0;-9.1506,1.6042,0;-6.5299,-.665,0;-7.1993,-.6647,0;-6.4153,1.7589,0;-5.8717,1.3674,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-8.8189,-.4033,0;-7.8896,2.4697,0;-8.0104,.6642,0;-7.1675,1.7125,0;-5.797,-.1317,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-4.2533,-2.0287,0;-5.2482,-1.9279,0;-4.8012,-2.4757,0;1.2948,-.4048,0;
Duplicates	CHEMBL101504_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101504_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101504_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101504_s0.sdf