CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5720_p7 (2455)

Formula C₂₂H₃₆NO₂

MW 346.53

InChIKey FMPNFDSPHNUFOS-XJYBPECMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 8

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 4.92

logP 4.5715

PSA 30.74

MR 107.997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.56607

PM7_Total_Energy_ev -3959.90455

PM7_Electronic_Energy_ev -36579.61295

PM7_Dipole_Debye 20.56158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.322

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 376.06

PM7_COSMO_Volue_cubic_ang 469.62

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 12.322

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -8.0345

PM7_Electronigativity_ev 8.0345

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 7.528068833819242

OPENEYE_Name (3~{S},3~{a}~{R},4~{R},4~{a}~{S},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(1~{S},2~{R},6~{S})-1,6-dimethylpiperidin-1-ium-2-yl]vinyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f]isobenzofuran-1-one

SMILES C1(=O)C2CC3CCCCC3C(C2C(O1)C)C=CC4CCCC([NH+]4C)C

Canonical_SMILES C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](/C=C/[C@H]1CCC[C@@H]([N@@H+]1C)C)[C@H]1CCCC[C@@H]1C2

InChI 1/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/fC22H36NO2/h23H/q+1

InChI_3D 1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1

AuxInfo 1/1/N:20,21,22,4,5,6,10,8,7,9,3,2,11,18,19,15,14,16,13,12,17,1,23,24,25/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s4;;s6;s4;s5;s6;;s1s11;s2;s3s7;s8s11;s9s13s15;s12s13;s10;s17;s18;s19;;s14s18s22;d1;s1s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-7.4547,.9842,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.9637,4.6618,0;-4.0933,4.1582,0;;-.8675,.4975,0;-5.8293,4.1599,0;-4.0884,3.1526,0;.8675,.4975,0;-6.6996,2.6581,0;-6.7048,1.6577,0;-4.9574,1.6529,0;-.8675,1.5027,0;-5.8337,3.1583,0;-4.9625,2.6558,0;-5.8327,1.1526,0;.8675,1.5027,0;-6.0435,.167,0;1.4725,3.1448,0;-6.0448,-.833,0;-1.1275,3.3488,0;0,2.0104,0;-8.4326,1.1934,0;-7.0459,.0629,0;-3.0645,2.4304,0;-2.7604,.7252,0;-5.2855,5.0446,0;-4.6423,5.0449,0;-3.9227,4.6282,0;-3.6006,4.0728,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-6.3219,4.0743,0;-6.0002,4.6298,0;-3.5961,3.2399,0;-3.9188,2.6823,0;1.36,.5838,0;1.0376,.0273,0;-7.1922,2.5729,0;-6.8698,3.1282,0;-6.2709,1.9063,0;-4.787,1.1829,0;-1.0404,1.9719,0;-5.4002,3.4074,0;-5.3949,2.4046,0;-6.2897,.9499,0;1.3597,1.4149,0;-5.5463,.1141,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-5.5448,-.8336,0;-6.5448,-.8324,0;-6.0455,-1.333,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates ChEBI5720_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5720_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5720_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5720_p7.sdf

Formula	C₂₂H₃₆NO₂
MW	346.53
InChIKey	FMPNFDSPHNUFOS-XJYBPECMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	8
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	4.92
logP	4.5715
PSA	30.74
MR	107.997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.56607
PM7_Total_Energy_ev	-3959.90455
PM7_Electronic_Energy_ev	-36579.61295
PM7_Dipole_Debye	20.56158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.322
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	376.06
PM7_COSMO_Volue_cubic_ang	469.62
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	12.322
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-8.0345
PM7_Electronigativity_ev	8.0345
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	7.528068833819242
OPENEYE_Name	(3~{S},3~{a}~{R},4~{R},4~{a}~{S},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(1~{S},2~{R},6~{S})-1,6-dimethylpiperidin-1-ium-2-yl]vinyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f]isobenzofuran-1-one
SMILES	C1(=O)C2CC3CCCCC3C(C2C(O1)C)C=CC4CCCC([NH+]4C)C
Canonical_SMILES	C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](/C=C/[C@H]1CCC[C@@H]([N@@H+]1C)C)[C@H]1CCCC[C@@H]1C2
InChI	1/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/fC22H36NO2/h23H/q+1
InChI_3D	1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
AuxInfo	1/1/N:20,21,22,4,5,6,10,8,7,9,3,2,11,18,19,15,14,16,13,12,17,1,23,24,25/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s4;;s6;s4;s5;s6;;s1s11;s2;s3s7;s8s11;s9s13s15;s12s13;s10;s17;s18;s19;;s14s18s22;d1;s1s19;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-7.4547,.9842,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.9637,4.6618,0;-4.0933,4.1582,0;;-.8675,.4975,0;-5.8293,4.1599,0;-4.0884,3.1526,0;.8675,.4975,0;-6.6996,2.6581,0;-6.7048,1.6577,0;-4.9574,1.6529,0;-.8675,1.5027,0;-5.8337,3.1583,0;-4.9625,2.6558,0;-5.8327,1.1526,0;.8675,1.5027,0;-6.0435,.167,0;1.4725,3.1448,0;-6.0448,-.833,0;-1.1275,3.3488,0;0,2.0104,0;-8.4326,1.1934,0;-7.0459,.0629,0;-3.0645,2.4304,0;-2.7604,.7252,0;-5.2855,5.0446,0;-4.6423,5.0449,0;-3.9227,4.6282,0;-3.6006,4.0728,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-6.3219,4.0743,0;-6.0002,4.6298,0;-3.5961,3.2399,0;-3.9188,2.6823,0;1.36,.5838,0;1.0376,.0273,0;-7.1922,2.5729,0;-6.8698,3.1282,0;-6.2709,1.9063,0;-4.787,1.1829,0;-1.0404,1.9719,0;-5.4002,3.4074,0;-5.3949,2.4046,0;-6.2897,.9499,0;1.3597,1.4149,0;-5.5463,.1141,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-5.5448,-.8336,0;-6.5448,-.8324,0;-6.0455,-1.333,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	ChEBI5720_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5720_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5720_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5720_p7.sdf