CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183985 (98723)

Formula C₁₈H₂₄N₂O₃

MW 316.4

InChIKey LITNEAPWQHVPOK-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.3166

PSA 59.59

MR 95.3354

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.58214

PM7_Total_Energy_ev -3792.90717

PM7_Electronic_Energy_ev -29674.29179

PM7_Dipole_Debye 7.15814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 337.74

PM7_COSMO_Volue_cubic_ang 382.23

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.3852787244956115

OPENEYE_Name 5-[4-methoxy-3-[(1~{S},2~{S},4~{R})-norbornan-2-yl]oxy-phenyl]hexahydropyrimidin-2-one

SMILES c1cc(c(cc1C2CNC(=O)NC2)OC3CC4CCC3C4)OC

Canonical_SMILES COc1ccc(cc1O[C@H]1C[C@H]2C[C@@H]1CC2)C1CNC(=O)NC1

InChI 1/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1

AuxInfo 1/1/N:18,8,9,1,2,10,11,3,12,13,15,4,16,14,5,17,6,7,19,20,21,23,22/E:(9,10)(19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;;s4s12s13;s8s10s11;s9s10;s11s16;;s7s12;s7s13;d7;s6s17;s5s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:.3028,-1.7061,0;-.0334,-2.648,0;-1.3296,-1.1181,0;-.3403,-.9403,0;-1.0227,-2.8258,0;-1.6759,-2.0618,0;1.7348,1.0051,0;-5.0121,-4.9002,0;-4.1298,-5.408,0;-4.3566,-4.7613,0;-4.1355,-3.3772,0;0,1.0051,0;.8674,-.4976,0;;-5.0178,-3.9002,0;-3.2459,-4.9031,0;-3.2532,-3.8851,0;-.7113,-4.5296,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-2.6601,-2.2387,0;-1.3589,-3.7676,0;.7949,-1.6177,0;.2898,-3.0295,0;-1.6512,-.7352,0;-5.1818,-5.3705,0;-5.5049,-4.8155,0;-3.8094,-5.7919,0;-4.4514,-5.7908,0;-4.29,-5.2569,0;-4.8183,-4.9534,0;-4.46,-2.9968,0;-3.8159,-2.9927,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;-5.453,-3.654,0;-2.8125,-5.1525,0;-2.7604,-3.9693,0;-.3303,-4.2058,0;-1.0923,-4.8534,0;-.3875,-4.9106,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI183985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183985.sdf

Formula	C₁₈H₂₄N₂O₃
MW	316.4
InChIKey	LITNEAPWQHVPOK-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.3166
PSA	59.59
MR	95.3354
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.58214
PM7_Total_Energy_ev	-3792.90717
PM7_Electronic_Energy_ev	-29674.29179
PM7_Dipole_Debye	7.15814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	337.74
PM7_COSMO_Volue_cubic_ang	382.23
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.3852787244956115
OPENEYE_Name	5-[4-methoxy-3-[(1~{S},2~{S},4~{R})-norbornan-2-yl]oxy-phenyl]hexahydropyrimidin-2-one
SMILES	c1cc(c(cc1C2CNC(=O)NC2)OC3CC4CCC3C4)OC
Canonical_SMILES	COc1ccc(cc1O[C@H]1C[C@H]2C[C@@H]1CC2)C1CNC(=O)NC1
InChI	1/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1
AuxInfo	1/1/N:18,8,9,1,2,10,11,3,12,13,15,4,16,14,5,17,6,7,19,20,21,23,22/E:(9,10)(19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;;s4s12s13;s8s10s11;s9s10;s11s16;;s7s12;s7s13;d7;s6s17;s5s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:.3028,-1.7061,0;-.0334,-2.648,0;-1.3296,-1.1181,0;-.3403,-.9403,0;-1.0227,-2.8258,0;-1.6759,-2.0618,0;1.7348,1.0051,0;-5.0121,-4.9002,0;-4.1298,-5.408,0;-4.3566,-4.7613,0;-4.1355,-3.3772,0;0,1.0051,0;.8674,-.4976,0;;-5.0178,-3.9002,0;-3.2459,-4.9031,0;-3.2532,-3.8851,0;-.7113,-4.5296,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-2.6601,-2.2387,0;-1.3589,-3.7676,0;.7949,-1.6177,0;.2898,-3.0295,0;-1.6512,-.7352,0;-5.1818,-5.3705,0;-5.5049,-4.8155,0;-3.8094,-5.7919,0;-4.4514,-5.7908,0;-4.29,-5.2569,0;-4.8183,-4.9534,0;-4.46,-2.9968,0;-3.8159,-2.9927,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;-5.453,-3.654,0;-2.8125,-5.1525,0;-2.7604,-3.9693,0;-.3303,-4.2058,0;-1.0923,-4.8534,0;-.3875,-4.9106,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI183985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183985.sdf