CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00539_p7 (574)

Formula C₂₆H₂₉ClNO

MW 406.97

InChIKey XFCLJVABOIYOMF-ZYAGGDGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 4.7979

PSA 13.67

MR 125.776

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.67041

PM7_Total_Energy_ev -4325.58289

PM7_Electronic_Energy_ev -38142.91974

PM7_Dipole_Debye 35.71784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.936

PM7_LUMO_Energy_ev -4.353

PM7_COSMO_Area_square_ang 441.47

PM7_COSMO_Volue_cubic_ang 535.81

PM7_Electron_Affinity_ev 4.353

PM7_Ionization_Energy_ev 10.936

PM7_Energy_Gap_ev 6.583

PM7_Global_Hardness_ev 3.2915

PM7_Global_Softness_ev 0.3038128512836093

PM7_Chemical_Potential_ev -7.6445

PM7_Electronigativity_ev 7.6445

PM7_Back_Donation_Energy_ev -0.822875

PM7_Electrophilicity_ev 8.87716546407413

OPENEYE_Name 2-[4-[(~{Z})-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(=C(c2ccccc2)CCCl)c3ccc(cc3)OCC[NH+](C)C

Canonical_SMILES ClCC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1

InChI 1/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/fC26H29ClNO/h28H/q+1

InChI_3D 1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/b26-25-

AuxInfo 1/1/N:21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,23,26,24,25,17,15,16,18,20,19,29,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;s20;;s24;s23;s21s22s24;s18s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;.866,7.2708,0;-.8675,.4975,0;.8675,.4975,0;1.7335,6.7733,0;-.0015,6.7733,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,5.7681,0;-.0015,5.7681,0;-1.5126,5.6354,0;-2.3801,4.1329,0;-2.3832,6.138,0;-3.2507,4.6355,0;0,2.0104,0;-1.5155,4.6354,0;.866,5.2604,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;-6.1226,8.1406,0;-7.1226,7.1406,0;1.7321,3.7604,0;-5.1226,7.1406,0;-4.1226,7.1406,0;2.5981,3.2604,0;-6.1226,7.1406,0;-4.1226,6.1406,0;3.4641,2.7604,0;0,-.5,0;.866,7.7708,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.0239,0;-.4341,7.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,5.5194,0;-.4352,5.5194,0;-1.0793,5.8848,0;-2.3794,3.6329,0;-2.3817,6.638,0;-3.6829,4.3842,0;-6.6226,8.1406,0;-5.6226,8.1406,0;-6.1226,8.6406,0;-7.1226,6.6406,0;-7.1226,7.6406,0;-7.6226,7.1406,0;1.9821,4.1934,0;1.4821,3.3274,0;-5.1226,7.6406,0;-5.1226,6.6406,0;-3.6226,7.1406,0;-4.1226,7.6406,0;2.3481,2.8274,0;2.8481,3.6934,0;-6.1226,6.6406,0;

Duplicates DB00539_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p7.sdf

Formula	C₂₆H₂₉ClNO
MW	406.97
InChIKey	XFCLJVABOIYOMF-ZYAGGDGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	4.7979
PSA	13.67
MR	125.776
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.67041
PM7_Total_Energy_ev	-4325.58289
PM7_Electronic_Energy_ev	-38142.91974
PM7_Dipole_Debye	35.71784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.936
PM7_LUMO_Energy_ev	-4.353
PM7_COSMO_Area_square_ang	441.47
PM7_COSMO_Volue_cubic_ang	535.81
PM7_Electron_Affinity_ev	4.353
PM7_Ionization_Energy_ev	10.936
PM7_Energy_Gap_ev	6.583
PM7_Global_Hardness_ev	3.2915
PM7_Global_Softness_ev	0.3038128512836093
PM7_Chemical_Potential_ev	-7.6445
PM7_Electronigativity_ev	7.6445
PM7_Back_Donation_Energy_ev	-0.822875
PM7_Electrophilicity_ev	8.87716546407413
OPENEYE_Name	2-[4-[(~{Z})-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CCCl)c3ccc(cc3)OCC[NH+](C)C
Canonical_SMILES	ClCC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1
InChI	1/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/fC26H29ClNO/h28H/q+1
InChI_3D	1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/b26-25-
AuxInfo	1/1/N:21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,23,26,24,25,17,15,16,18,20,19,29,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;s20;;s24;s23;s21s22s24;s18s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;.866,7.2708,0;-.8675,.4975,0;.8675,.4975,0;1.7335,6.7733,0;-.0015,6.7733,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,5.7681,0;-.0015,5.7681,0;-1.5126,5.6354,0;-2.3801,4.1329,0;-2.3832,6.138,0;-3.2507,4.6355,0;0,2.0104,0;-1.5155,4.6354,0;.866,5.2604,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;-6.1226,8.1406,0;-7.1226,7.1406,0;1.7321,3.7604,0;-5.1226,7.1406,0;-4.1226,7.1406,0;2.5981,3.2604,0;-6.1226,7.1406,0;-4.1226,6.1406,0;3.4641,2.7604,0;0,-.5,0;.866,7.7708,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.0239,0;-.4341,7.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,5.5194,0;-.4352,5.5194,0;-1.0793,5.8848,0;-2.3794,3.6329,0;-2.3817,6.638,0;-3.6829,4.3842,0;-6.6226,8.1406,0;-5.6226,8.1406,0;-6.1226,8.6406,0;-7.1226,6.6406,0;-7.1226,7.6406,0;-7.6226,7.1406,0;1.9821,4.1934,0;1.4821,3.3274,0;-5.1226,7.6406,0;-5.1226,6.6406,0;-3.6226,7.1406,0;-4.1226,7.6406,0;2.3481,2.8274,0;2.8481,3.6934,0;-6.1226,6.6406,0;
Duplicates	DB00539_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00539_p7.sdf