CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182670 (97683)

Formula C₁₆H₂₃NO₃

MW 277.36

InChIKey YXWXVUSGNDTEJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.0224

PSA 51.46

MR 78.4777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.06999

PM7_Total_Energy_ev -3347.39701

PM7_Electronic_Energy_ev -26368.81913

PM7_Dipole_Debye 2.40934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 285.41

PM7_COSMO_Volue_cubic_ang 344.41

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.39665799086758

OPENEYE_Name (6~{R},6~{a}~{S},8~{R},10~{S},10~{a}~{R})-2-hydroxy-6,6~{a},8,10-tetramethyl-6,7,8,9,10,10~{a}-hexahydroisochromeno[4,3-c]pyridin-1-one

SMILES c1cn(c(=O)c2c1OC(C3(C2C(CC(C3)C)C)C)C)O

Canonical_SMILES C[C@@H]1C[C@H](C)[C@@H]2[C@@](C1)(C)[C@@H](C)Oc1c2c(=O)n(cc1)O

InChI 1/C16H23NO3/c1-9-7-10(2)14-13-12(5-6-17(19)15(13)18)20-11(3)16(14,4)8-9/h5-6,9-11,14,19H,7-8H2,1-4H3

InChI_3D 1S/C16H23NO3/c1-9-7-10(2)14-13-12(5-6-17(19)15(13)18)20-11(3)16(14,4)8-9/h5-6,9-11,14,19H,7-8H2,1-4H3/t9-,10+,11-,14+,16-/m1/s1

AuxInfo 1/0/N:13,14,15,16,1,2,6,7,9,10,11,4,3,8,5,12,17,18,20,19/rA:43cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;;s3;s6s7;s6s8;;s7s8s11;s9;s10;s11;s12;s2s5;d5;s4s11;s17;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:.5098,.866,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;4.5328,-.9029,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;3.5212,-.8973,0;3.0288,1.7326,0;3.5288,.8513,0;6.3865,1.092,0;3.8171,-2.6221,0;2.7303,3.4569,0;4.0285,-.0149,0;.4981,-.8737,0;2.0022,-1.7495,0;2.0203,1.7335,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;3.0507,-1.0666,0;3.4996,1.9011,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;4.3099,-2.5375,0;3.3243,-2.7067,0;3.9017,-3.1149,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.4616,.2349,0;3.5954,-.2647,0;4.2783,-.448,0;.2396,-2.1711,0;

Duplicates ChEBI182670

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182670.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182670.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182670.sdf

Formula	C₁₆H₂₃NO₃
MW	277.36
InChIKey	YXWXVUSGNDTEJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.0224
PSA	51.46
MR	78.4777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.06999
PM7_Total_Energy_ev	-3347.39701
PM7_Electronic_Energy_ev	-26368.81913
PM7_Dipole_Debye	2.40934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	285.41
PM7_COSMO_Volue_cubic_ang	344.41
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.39665799086758
OPENEYE_Name	(6~{R},6~{a}~{S},8~{R},10~{S},10~{a}~{R})-2-hydroxy-6,6~{a},8,10-tetramethyl-6,7,8,9,10,10~{a}-hexahydroisochromeno[4,3-c]pyridin-1-one
SMILES	c1cn(c(=O)c2c1OC(C3(C2C(CC(C3)C)C)C)C)O
Canonical_SMILES	C[C@@H]1C[C@H](C)[C@@H]2[C@@](C1)(C)[C@@H](C)Oc1c2c(=O)n(cc1)O
InChI	1/C16H23NO3/c1-9-7-10(2)14-13-12(5-6-17(19)15(13)18)20-11(3)16(14,4)8-9/h5-6,9-11,14,19H,7-8H2,1-4H3
InChI_3D	1S/C16H23NO3/c1-9-7-10(2)14-13-12(5-6-17(19)15(13)18)20-11(3)16(14,4)8-9/h5-6,9-11,14,19H,7-8H2,1-4H3/t9-,10+,11-,14+,16-/m1/s1
AuxInfo	1/0/N:13,14,15,16,1,2,6,7,9,10,11,4,3,8,5,12,17,18,20,19/rA:43cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;;s3;s6s7;s6s8;;s7s8s11;s9;s10;s11;s12;s2s5;d5;s4s11;s17;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:.5098,.866,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;4.5328,-.9029,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;3.5212,-.8973,0;3.0288,1.7326,0;3.5288,.8513,0;6.3865,1.092,0;3.8171,-2.6221,0;2.7303,3.4569,0;4.0285,-.0149,0;.4981,-.8737,0;2.0022,-1.7495,0;2.0203,1.7335,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;3.0507,-1.0666,0;3.4996,1.9011,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;4.3099,-2.5375,0;3.3243,-2.7067,0;3.9017,-3.1149,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.4616,.2349,0;3.5954,-.2647,0;4.2783,-.448,0;.2396,-2.1711,0;
Duplicates	ChEBI182670
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182670.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182670.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182670.sdf