CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197631_m1 (2540513)

Formula C₂₁H₂₆NO

MW 308.44

InChIKey XRIVGYHVHPSIIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.4334

PSA 9.23

MR 102.9

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.70103

PM7_Total_Energy_ev -3404.22227

PM7_Electronic_Energy_ev -25998.27804

PM7_Dipole_Debye 25.19449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev -4.069

PM7_COSMO_Area_square_ang 370.97

PM7_COSMO_Volue_cubic_ang 415.51

PM7_Electron_Affinity_ev 4.069

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 6.506

PM7_Global_Hardness_ev 3.253

PM7_Global_Softness_ev 0.3074085459575776

PM7_Chemical_Potential_ev -7.322

PM7_Electronigativity_ev 7.322

PM7_Back_Donation_Energy_ev -0.81325

PM7_Electrophilicity_ev 8.240344912388565

OPENEYE_Name (2~{S})-1,1-dimethyl-2-[[4-[(~{E})-styryl]phenoxy]methyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C=Cc2ccc(cc2)OCC3CCC[N+]3(C)C

Canonical_SMILES C[N+]1(C)CCC[C@H]1COc1ccc(cc1)/C=C/c1ccccc1

InChI 1/C21H26NO/c1-22(2)16-6-9-20(22)17-23-21-14-12-19(13-15-21)11-10-18-7-4-3-5-8-18/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3/q+1

InChI_3D 1S/C21H26NO/c1-22(2)16-6-9-20(22)17-23-21-14-12-19(13-15-21)11-10-18-7-4-3-5-8-18/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3/q+1/b11-10+/t20-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,15,4,5,16,13,14,6,7,8,9,17,21,10,11,18,12,22,23/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:22+1/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s15;s15;s16;;;s18;s17s18s19s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:5.4582,-7.563,0;4.5441,-7.1573,0;6.2699,-6.979,0;4.4408,-6.1575,0;6.1666,-5.9791,0;3.219,-2.7599,0;4.9448,-2.5815,0;3.1157,-1.76,0;4.8415,-1.5816,0;5.2515,-5.5633,0;4.1331,-3.1655,0;3.9264,-1.1658,0;5.1487,-4.5686,0;4.2359,-4.1602,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;2.9108,.2372,0;.5008,1.5426,0;3.8236,-.1711,0;5.5096,-8.0604,0;4.1395,-7.4511,0;6.7261,-7.1838,0;3.9838,-5.9546,0;6.5725,-5.6871,0;2.8144,-3.0536,0;5.401,-2.7863,0;2.6587,-1.5572,0;5.2474,-1.2896,0;5.5537,-4.2754,0;3.8308,-4.4534,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.2988,3.1784,0;2.0425,2.5099,0;2.0049,3.216,0;3.1149,.6937,0;2.7066,-.2192,0;

Duplicates CHEMBL5197631_m1;CHEMBL5200914_m1;CHEMBL5222204;CHEMBL5222583

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197631_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197631_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197631_m1.sdf

Formula	C₂₁H₂₆NO
MW	308.44
InChIKey	XRIVGYHVHPSIIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.4334
PSA	9.23
MR	102.9
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.70103
PM7_Total_Energy_ev	-3404.22227
PM7_Electronic_Energy_ev	-25998.27804
PM7_Dipole_Debye	25.19449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	-4.069
PM7_COSMO_Area_square_ang	370.97
PM7_COSMO_Volue_cubic_ang	415.51
PM7_Electron_Affinity_ev	4.069
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	6.506
PM7_Global_Hardness_ev	3.253
PM7_Global_Softness_ev	0.3074085459575776
PM7_Chemical_Potential_ev	-7.322
PM7_Electronigativity_ev	7.322
PM7_Back_Donation_Energy_ev	-0.81325
PM7_Electrophilicity_ev	8.240344912388565
OPENEYE_Name	(2~{S})-1,1-dimethyl-2-[[4-[(~{E})-styryl]phenoxy]methyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)OCC3CCC[N+]3(C)C
Canonical_SMILES	C[N+]1(C)CCC[C@H]1COc1ccc(cc1)/C=C/c1ccccc1
InChI	1/C21H26NO/c1-22(2)16-6-9-20(22)17-23-21-14-12-19(13-15-21)11-10-18-7-4-3-5-8-18/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3/q+1
InChI_3D	1S/C21H26NO/c1-22(2)16-6-9-20(22)17-23-21-14-12-19(13-15-21)11-10-18-7-4-3-5-8-18/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3/q+1/b11-10+/t20-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,15,4,5,16,13,14,6,7,8,9,17,21,10,11,18,12,22,23/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:22+1/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s15;s15;s16;;;s18;s17s18s19s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:5.4582,-7.563,0;4.5441,-7.1573,0;6.2699,-6.979,0;4.4408,-6.1575,0;6.1666,-5.9791,0;3.219,-2.7599,0;4.9448,-2.5815,0;3.1157,-1.76,0;4.8415,-1.5816,0;5.2515,-5.5633,0;4.1331,-3.1655,0;3.9264,-1.1658,0;5.1487,-4.5686,0;4.2359,-4.1602,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;2.9108,.2372,0;.5008,1.5426,0;3.8236,-.1711,0;5.5096,-8.0604,0;4.1395,-7.4511,0;6.7261,-7.1838,0;3.9838,-5.9546,0;6.5725,-5.6871,0;2.8144,-3.0536,0;5.401,-2.7863,0;2.6587,-1.5572,0;5.2474,-1.2896,0;5.5537,-4.2754,0;3.8308,-4.4534,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.2988,3.1784,0;2.0425,2.5099,0;2.0049,3.216,0;3.1149,.6937,0;2.7066,-.2192,0;
Duplicates	CHEMBL5197631_m1;CHEMBL5200914_m1;CHEMBL5222204;CHEMBL5222583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197631_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197631_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197631_m1.sdf