CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22_p7 (52)

Formula C₁₆H₂₀NO₂

MW 258.34

InChIKey DXTYYNIKCKARPP-MXYHCTMFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.5751

PSA 30.74

MR 78.3682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.24821

PM7_Total_Energy_ev -3005.77172

PM7_Electronic_Energy_ev -22623.13619

PM7_Dipole_Debye 11.67299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.928

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 275.05

PM7_COSMO_Volue_cubic_ang 315.12

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 11.928

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -7.8195

PM7_Electronigativity_ev 7.8195

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 7.441229189485213

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

SMILES c1cc(c2c(c1)OC3CC[NH+]4CCCC4C3C2=O)C

Canonical_SMILES Cc1cccc2c1C(=O)[C@H]1[C@H](O2)CC[N@@H+]2[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/p+1/fC16H20NO2/h17H/q+1

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/p+1/t11-,13-,15-/m1/s1

AuxInfo 1/1/N:16,1,8,2,9,3,10,11,12,5,14,6,15,4,13,7,17,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s17;/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;3.4795,1.4979,0;4.7791,1.7515,0;3.0404,.2445,0;.3799,2.513,0;1.3798,2.5084,0;.8821,3.0107,0;4.7843,.7452,0;

Duplicates ChEBI22_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p7.sdf

Formula	C₁₆H₂₀NO₂
MW	258.34
InChIKey	DXTYYNIKCKARPP-MXYHCTMFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.5751
PSA	30.74
MR	78.3682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.24821
PM7_Total_Energy_ev	-3005.77172
PM7_Electronic_Energy_ev	-22623.13619
PM7_Dipole_Debye	11.67299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.928
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	275.05
PM7_COSMO_Volue_cubic_ang	315.12
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	11.928
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-7.8195
PM7_Electronigativity_ev	7.8195
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	7.441229189485213
OPENEYE_Name	(4~{R},6~{a}~{R},12~{a}~{R},12~{b}~{R})-11-methyl-2,3,4,5,6,6~{a},12~{a},12~{b}-octahydro-1~{H}-chromeno[2,3-g]indolizin-4-ium-12-one
SMILES	c1cc(c2c(c1)OC3CC[NH+]4CCCC4C3C2=O)C
Canonical_SMILES	Cc1cccc2c1C(=O)[C@H]1[C@H](O2)CC[N@@H+]2[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/p+1/fC16H20NO2/h17H/q+1
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/p+1/t11-,13-,15-/m1/s1
AuxInfo	1/1/N:16,1,8,2,9,3,10,11,12,5,14,6,15,4,13,7,17,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s17;/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;3.4795,1.4979,0;4.7791,1.7515,0;3.0404,.2445,0;.3799,2.513,0;1.3798,2.5084,0;.8821,3.0107,0;4.7843,.7452,0;
Duplicates	ChEBI22_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI22_p7.sdf