CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09488_p7 (9004)

Formula C₂₂H₂₄N₂O₂

MW 348.44

InChIKey PWACSDKDOHSSQD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.1674

PSA 54.63

MR 110.146

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.74257

PM7_Total_Energy_ev -3986.03334

PM7_Electronic_Energy_ev -34003.40298

PM7_Dipole_Debye 14.04103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 360.46

PM7_COSMO_Volue_cubic_ang 439.36

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 2.833573091372602

OPENEYE_Name 3-[6-[(~{E})-1-(p-tolyl)-3-pyrrolidin-1-ium-1-yl-prop-1-enyl]-2-pyridyl]prop-2-enoate

SMILES c1cc(nc(c1)C(=CC[NH+]2CCCC2)c3ccc(cc3)C)C=CC(=O)[O-]

Canonical_SMILES OC(=O)/C=Cc1cccc(n1)/C(=C/C[NH+]1CCCC1)/c1ccc(cc1)C

InChI 1/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/f/h24H

InChI_3D 1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/p+1/b12-11+,20-13+

AuxInfo 1/1/N:21,17,18,1,6,7,4,5,2,3,12,13,14,19,20,22,9,8,10,15,11,16,23,24,25,26/E:(2,3)(7,8)(9,10)(14,15)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d7;s10;w12;;s8s11w14;s13;;s17;s17;s18;s9;s14;d10s11;s19s20s22;d16;s16;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;/rC:;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;-.8675,.4975,0;.8675,.4975,0;3.248,1.1207,0;4.986,.1103,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.735,2.0001,0;-3.467,1.995,0;-.6317,6.004,0;-1.5857,5.6994,0;-.0502,5.1905,0;-1.5933,4.6979,0;5.8506,-.3922,0;.8734,3.5027,0;0,2.0104,0;-.6396,4.3822,0;-3.47,2.995,0;-4.3316,1.4925,0;0,-.5,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1717,3.2489,0;-.8323,6.462,0;-.1969,6.251,0;-2.0833,5.6505,0;-1.6868,6.1891,0;.3233,5.5229,0;.3201,4.8546,0;-1.7002,4.2094,0;-2.0901,4.7535,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;.6221,3.0704,0;1.1247,3.935,0;-.8449,3.9263,0;

Duplicates DB09488_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09488_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09488_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09488_p7.sdf

Formula	C₂₂H₂₄N₂O₂
MW	348.44
InChIKey	PWACSDKDOHSSQD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.1674
PSA	54.63
MR	110.146
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.74257
PM7_Total_Energy_ev	-3986.03334
PM7_Electronic_Energy_ev	-34003.40298
PM7_Dipole_Debye	14.04103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	360.46
PM7_COSMO_Volue_cubic_ang	439.36
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	2.833573091372602
OPENEYE_Name	3-[6-[(~{E})-1-(p-tolyl)-3-pyrrolidin-1-ium-1-yl-prop-1-enyl]-2-pyridyl]prop-2-enoate
SMILES	c1cc(nc(c1)C(=CC[NH+]2CCCC2)c3ccc(cc3)C)C=CC(=O)[O-]
Canonical_SMILES	OC(=O)/C=Cc1cccc(n1)/C(=C/C[NH+]1CCCC1)/c1ccc(cc1)C
InChI	1/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/f/h24H
InChI_3D	1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/p+1/b12-11+,20-13+
AuxInfo	1/1/N:21,17,18,1,6,7,4,5,2,3,12,13,14,19,20,22,9,8,10,15,11,16,23,24,25,26/E:(2,3)(7,8)(9,10)(14,15)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d7;s10;w12;;s8s11w14;s13;;s17;s17;s18;s9;s14;d10s11;s19s20s22;d16;s16;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;/rC:;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;-.8675,.4975,0;.8675,.4975,0;3.248,1.1207,0;4.986,.1103,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.735,2.0001,0;-3.467,1.995,0;-.6317,6.004,0;-1.5857,5.6994,0;-.0502,5.1905,0;-1.5933,4.6979,0;5.8506,-.3922,0;.8734,3.5027,0;0,2.0104,0;-.6396,4.3822,0;-3.47,2.995,0;-4.3316,1.4925,0;0,-.5,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1717,3.2489,0;-.8323,6.462,0;-.1969,6.251,0;-2.0833,5.6505,0;-1.6868,6.1891,0;.3233,5.5229,0;.3201,4.8546,0;-1.7002,4.2094,0;-2.0901,4.7535,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;.6221,3.0704,0;1.1247,3.935,0;-.8449,3.9263,0;
Duplicates	DB09488_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09488_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09488_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09488_p7.sdf