CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184220_s0_p7 (98948)

Formula C₂₆H₂₉ClNO₂

MW 422.97

InChIKey YDCNZDHMJAYDHA-SDPMHSMDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 3.7687

PSA 33.9

MR 126.938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.88711

PM7_Total_Energy_ev -4620.70262

PM7_Electronic_Energy_ev -41132.01716

PM7_Dipole_Debye 35.24862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.054

PM7_LUMO_Energy_ev -4.354

PM7_COSMO_Area_square_ang 446.41

PM7_COSMO_Volue_cubic_ang 539

PM7_Electron_Affinity_ev 4.354

PM7_Ionization_Energy_ev 11.054

PM7_Energy_Gap_ev 6.7

PM7_Global_Hardness_ev 3.35

PM7_Global_Softness_ev 0.29850746268656714

PM7_Chemical_Potential_ev -7.704

PM7_Electronigativity_ev 7.704

PM7_Back_Donation_Energy_ev -0.8375

PM7_Electrophilicity_ev 8.85845014925373

OPENEYE_Name 2-[4-[(~{E},3~{S})-4-chloro-3-hydroxy-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium

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

Canonical_SMILES ClC[C@H](/C(=C(c1ccccc1)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1)O

InChI 1/C26H28ClNO2/c1-28(2)17-18-30-23-15-13-22(14-16-23)25(20-9-5-3-6-10-20)26(24(29)19-27)21-11-7-4-8-12-21/h3-16,24,29H,17-19H2,1-2H3/p+1/fC26H29ClNO2/h28H/q+1

InChI_3D 1S/C26H28ClNO2/c1-28(2)17-18-30-23-15-13-22(14-16-23)25(20-9-5-3-6-10-20)26(24(29)19-27)21-11-7-4-8-12-21/h3-16,24,29H,17-19H2,1-2H3/p+1/b26-25+/t24-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,25,15,17,16,18,26,19,20,30,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;;s23;;s20s25;s21s22s23;s26;s18s24;s25;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;s28;s27;/rC:;.866,8.0208,0;-.8675,.4975,0;.8675,.4975,0;1.7335,7.5233,0;-.0015,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.5181,0;-.0015,6.5181,0;-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;.866,6.0104,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;-6.1226,8.1406,0;-7.1226,7.1406,0;-5.1226,7.1406,0;-4.1226,7.1406,0;2.5981,3.2604,0;1.7321,3.7604,0;-6.1226,7.1406,0;2.2321,4.6264,0;-4.1226,6.1406,0;3.4641,2.7604,0;0,-.5,0;.866,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.7739,0;-.4341,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,6.2694,0;-.4352,6.2694,0;-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;-5.1226,7.6406,0;-5.1226,6.6406,0;-3.6226,7.1406,0;-4.1226,7.6406,0;2.8481,3.6934,0;2.3481,2.8274,0;1.4821,3.3274,0;2.7321,4.6264,0;-6.1226,6.6406,0;

Duplicates ChEBI184220_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p7.sdf

Formula	C₂₆H₂₉ClNO₂
MW	422.97
InChIKey	YDCNZDHMJAYDHA-SDPMHSMDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	3.7687
PSA	33.9
MR	126.938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.88711
PM7_Total_Energy_ev	-4620.70262
PM7_Electronic_Energy_ev	-41132.01716
PM7_Dipole_Debye	35.24862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.054
PM7_LUMO_Energy_ev	-4.354
PM7_COSMO_Area_square_ang	446.41
PM7_COSMO_Volue_cubic_ang	539
PM7_Electron_Affinity_ev	4.354
PM7_Ionization_Energy_ev	11.054
PM7_Energy_Gap_ev	6.7
PM7_Global_Hardness_ev	3.35
PM7_Global_Softness_ev	0.29850746268656714
PM7_Chemical_Potential_ev	-7.704
PM7_Electronigativity_ev	7.704
PM7_Back_Donation_Energy_ev	-0.8375
PM7_Electrophilicity_ev	8.85845014925373
OPENEYE_Name	2-[4-[(~{E},3~{S})-4-chloro-3-hydroxy-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(=C(c2ccccc2)C(CCl)O)c3ccc(cc3)OCC[NH+](C)C
Canonical_SMILES	ClC[C@H](/C(=C(c1ccccc1)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1)O
InChI	1/C26H28ClNO2/c1-28(2)17-18-30-23-15-13-22(14-16-23)25(20-9-5-3-6-10-20)26(24(29)19-27)21-11-7-4-8-12-21/h3-16,24,29H,17-19H2,1-2H3/p+1/fC26H29ClNO2/h28H/q+1
InChI_3D	1S/C26H28ClNO2/c1-28(2)17-18-30-23-15-13-22(14-16-23)25(20-9-5-3-6-10-20)26(24(29)19-27)21-11-7-4-8-12-21/h3-16,24,29H,17-19H2,1-2H3/p+1/b26-25+/t24-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,25,15,17,16,18,26,19,20,30,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;;s23;;s20s25;s21s22s23;s26;s18s24;s25;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;s28;s27;/rC:;.866,8.0208,0;-.8675,.4975,0;.8675,.4975,0;1.7335,7.5233,0;-.0015,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.5181,0;-.0015,6.5181,0;-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;.866,6.0104,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;-6.1226,8.1406,0;-7.1226,7.1406,0;-5.1226,7.1406,0;-4.1226,7.1406,0;2.5981,3.2604,0;1.7321,3.7604,0;-6.1226,7.1406,0;2.2321,4.6264,0;-4.1226,6.1406,0;3.4641,2.7604,0;0,-.5,0;.866,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.7739,0;-.4341,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,6.2694,0;-.4352,6.2694,0;-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;-5.1226,7.6406,0;-5.1226,6.6406,0;-3.6226,7.1406,0;-4.1226,7.6406,0;2.8481,3.6934,0;2.3481,2.8274,0;1.4821,3.3274,0;2.7321,4.6264,0;-6.1226,6.6406,0;
Duplicates	ChEBI184220_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p7.sdf