CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22_p0 (51)

Formula C₁₆H₁₉NO₂

MW 257.33

InChIKey DXTYYNIKCKARPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.3609

PSA 29.54

MR 77.4055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.10356

PM7_Total_Energy_ev -2998.45281

PM7_Electronic_Energy_ev -22226.63404

PM7_Dipole_Debye 1.57296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 272.95

PM7_COSMO_Volue_cubic_ang 310.28

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.580869947537856

OPENEYE_Name (4~{R},6~{a}~{R},12~{a}~{R},12~{b}~{R})-11-methyl-1,2,3,5,6,6~{a},12~{a},12~{b}-octahydrochromeno[2,3-g]indolizin-12-one

SMILES c1cc(c2c(c1)OC3CCN4CCCC4C3C2=O)C

Canonical_SMILES Cc1cccc2c1C(=O)[C@H]1[C@H](O2)CCN2[C@@H]1CCC2

InChI 1/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3

InChI_3D 1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13-,15-/m1/s1

AuxInfo 1/0/N:16,1,8,2,9,3,10,11,12,5,14,6,15,4,13,7,17,18,19/rA:38cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;;s8;s10;s7;s9s13;s10s13;s5;s11s12s14;d7;s6s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;.0009,1.0112,0;.8689,-.502,0;1.7435,1.0042,0;.8753,1.5107,0;1.7377,-.0031,0;2.6126,1.5041,0;6.0926,2.5101,0;4.3426,2.5101,0;4.3494,-.5121,0;6.0926,1.4998,0;5.2178,-.008,0;3.4788,.9979,0;4.3461,1.5014,0;3.4722,-.0076,0;.8799,2.5107,0;5.2177,.9946,0;2.616,2.5041,0;2.6045,-.5048,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;6.0926,3.0101,0;6.5926,2.5101,0;3.8426,2.5089,0;4.342,3.0101,0;4.6716,-.8944,0;4.0287,-.8957,0;6.585,1.5866,0;6.2636,1.03,0;5.7101,.0792,0;5.3896,-.4776,0;3.9113,.747,0;4.7791,1.7515,0;3.0404,.2445,0;.3799,2.513,0;1.3798,2.5084,0;.8821,3.0107,0;

Duplicates ChEBI22_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p0.sdf

Formula	C₁₆H₁₉NO₂
MW	257.33
InChIKey	DXTYYNIKCKARPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.3609
PSA	29.54
MR	77.4055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.10356
PM7_Total_Energy_ev	-2998.45281
PM7_Electronic_Energy_ev	-22226.63404
PM7_Dipole_Debye	1.57296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	272.95
PM7_COSMO_Volue_cubic_ang	310.28
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.580869947537856
OPENEYE_Name	(4~{R},6~{a}~{R},12~{a}~{R},12~{b}~{R})-11-methyl-1,2,3,5,6,6~{a},12~{a},12~{b}-octahydrochromeno[2,3-g]indolizin-12-one
SMILES	c1cc(c2c(c1)OC3CCN4CCCC4C3C2=O)C
Canonical_SMILES	Cc1cccc2c1C(=O)[C@H]1[C@H](O2)CCN2[C@@H]1CCC2
InChI	1/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3
InChI_3D	1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13-,15-/m1/s1
AuxInfo	1/0/N:16,1,8,2,9,3,10,11,12,5,14,6,15,4,13,7,17,18,19/rA:38cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;;s8;s10;s7;s9s13;s10s13;s5;s11s12s14;d7;s6s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;.0009,1.0112,0;.8689,-.502,0;1.7435,1.0042,0;.8753,1.5107,0;1.7377,-.0031,0;2.6126,1.5041,0;6.0926,2.5101,0;4.3426,2.5101,0;4.3494,-.5121,0;6.0926,1.4998,0;5.2178,-.008,0;3.4788,.9979,0;4.3461,1.5014,0;3.4722,-.0076,0;.8799,2.5107,0;5.2177,.9946,0;2.616,2.5041,0;2.6045,-.5048,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;6.0926,3.0101,0;6.5926,2.5101,0;3.8426,2.5089,0;4.342,3.0101,0;4.6716,-.8944,0;4.0287,-.8957,0;6.585,1.5866,0;6.2636,1.03,0;5.7101,.0792,0;5.3896,-.4776,0;3.9113,.747,0;4.7791,1.7515,0;3.0404,.2445,0;.3799,2.513,0;1.3798,2.5084,0;.8821,3.0107,0;
Duplicates	ChEBI22_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p0.sdf