CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111224_p7 (12205)

Formula C₂₁H₃₄NO₂

MW 332.51

InChIKey MYEVCMOLMLFGOC-LKCQEGJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

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 4.38

logP 4.183

PSA 30.74

MR 103.19

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.16573

PM7_Total_Energy_ev -3809.78922

PM7_Electronic_Energy_ev -33922.86137

PM7_Dipole_Debye 20.17129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.381

PM7_LUMO_Energy_ev -3.776

PM7_COSMO_Area_square_ang 363.81

PM7_COSMO_Volue_cubic_ang 445.43

PM7_Electron_Affinity_ev 3.776

PM7_Ionization_Energy_ev 12.381

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -8.0785

PM7_Electronigativity_ev 8.0785

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 7.5842140906449735

OPENEYE_Name (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~{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(C2CO1)C=CC4CCCC([NH+]4C)C

Canonical_SMILES C[C@H]1CCC[C@@H]([N@H+]1C)/C=C/[C@@H]1[C@H]2CCCC[C@@H]2C[C@H]2[C@@H]1COC2=O

InChI 1/C21H33NO2/c1-14-6-5-8-16(22(14)2)10-11-18-17-9-4-3-7-15(17)12-19-20(18)13-24-21(19)23/h10-11,14-20H,3-9,12-13H2,1-2H3/p+1/fC21H34NO2/h22H/q+1

InChI_3D 1S/C21H33NO2/c1-14-6-5-8-16(22(14)2)10-11-18-17-9-4-3-7-15(17)12-19-20(18)13-24-21(19)23/h10-11,14-20H,3-9,12-13H2,1-2H3/p+1/b11-10+/t14-,15+,16+,17-,18+,19-,20+/m0/s1

AuxInfo 1/1/N:20,21,4,5,6,10,8,7,9,3,2,11,12,19,16,15,17,14,13,18,1,22,23,24/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s4;;s6;s4;s5;s6;;;s1s11;s2;s3s7;s8s11;s9s14s16;s12s13s14;s10;s19;;s15s19s21;d1;s1s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/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;-6.0435,.167,0;-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;1.4725,3.1448,0;-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;-5.5463,.1141,0;-6.0442,-.333,0;-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,.9498,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL111224_p7;CHEMBL324725_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111224_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111224_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111224_p7.sdf

Formula	C₂₁H₃₄NO₂
MW	332.51
InChIKey	MYEVCMOLMLFGOC-LKCQEGJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
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	4.38
logP	4.183
PSA	30.74
MR	103.19
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.16573
PM7_Total_Energy_ev	-3809.78922
PM7_Electronic_Energy_ev	-33922.86137
PM7_Dipole_Debye	20.17129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.381
PM7_LUMO_Energy_ev	-3.776
PM7_COSMO_Area_square_ang	363.81
PM7_COSMO_Volue_cubic_ang	445.43
PM7_Electron_Affinity_ev	3.776
PM7_Ionization_Energy_ev	12.381
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-8.0785
PM7_Electronigativity_ev	8.0785
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	7.5842140906449735
OPENEYE_Name	(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~{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(C2CO1)C=CC4CCCC([NH+]4C)C
Canonical_SMILES	C[C@H]1CCC[C@@H]([N@H+]1C)/C=C/[C@@H]1[C@H]2CCCC[C@@H]2C[C@H]2[C@@H]1COC2=O
InChI	1/C21H33NO2/c1-14-6-5-8-16(22(14)2)10-11-18-17-9-4-3-7-15(17)12-19-20(18)13-24-21(19)23/h10-11,14-20H,3-9,12-13H2,1-2H3/p+1/fC21H34NO2/h22H/q+1
InChI_3D	1S/C21H33NO2/c1-14-6-5-8-16(22(14)2)10-11-18-17-9-4-3-7-15(17)12-19-20(18)13-24-21(19)23/h10-11,14-20H,3-9,12-13H2,1-2H3/p+1/b11-10+/t14-,15+,16+,17-,18+,19-,20+/m0/s1
AuxInfo	1/1/N:20,21,4,5,6,10,8,7,9,3,2,11,12,19,16,15,17,14,13,18,1,22,23,24/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s4;;s6;s4;s5;s6;;;s1s11;s2;s3s7;s8s11;s9s14s16;s12s13s14;s10;s19;;s15s19s21;d1;s1s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/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;-6.0435,.167,0;-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;1.4725,3.1448,0;-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;-5.5463,.1141,0;-6.0442,-.333,0;-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,.9498,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL111224_p7;CHEMBL324725_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111224_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111224_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111224_p7.sdf