CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3641 (1414)

Formula C₂₃H₂₁ClO₃

MW 380.87

InChIKey BFPSDSIWYFKGBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 5.8678

PSA 27.69

MR 110.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.27907

PM7_Total_Energy_ev -4259.69176

PM7_Electronic_Energy_ev -33881.86834

PM7_Dipole_Debye 3.82465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 393.9

PM7_COSMO_Volue_cubic_ang 455.63

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.274003853339561

OPENEYE_Name 1-[1-chloro-2,2-bis(4-methoxyphenyl)vinyl]-4-methoxy-benzene

SMILES c1cc(ccc1C(=C(c2ccc(cc2)OC)Cl)c3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC

InChI 1/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3

InChI_3D 1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,27,24,25,26/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13s14;s15d19;;;;s16s21;s17s22;s18s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3801,-1.3725,0;-1.5126,-2.875,0;2.3787,.375,0;3.2462,-1.1275,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,-1.8751,0;-2.3832,-3.3776,0;3.2492,.8776,0;4.1167,-.6249,0;;-1.5155,-1.875,0;2.3816,-.625,0;0,2.0104,0;-3.2566,-2.8802,0;4.1226,.3802,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;-4.9887,-2.8802,0;4.9887,1.8802,0;0,3.0104,0;-4.1226,-3.3802,0;4.9887,.8802,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3794,-.8725,0;-1.0793,-3.1244,0;1.9453,.6244,0;3.2454,-1.6275,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,-1.6238,0;-2.3817,-3.8776,0;3.2477,1.3776,0;4.549,-.8762,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;4.4887,1.8802,0;5.4887,1.8802,0;4.9887,2.3802,0;

Duplicates ChEBI3641

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3641.sdf

Formula	C₂₃H₂₁ClO₃
MW	380.87
InChIKey	BFPSDSIWYFKGBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	5.8678
PSA	27.69
MR	110.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.27907
PM7_Total_Energy_ev	-4259.69176
PM7_Electronic_Energy_ev	-33881.86834
PM7_Dipole_Debye	3.82465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	393.9
PM7_COSMO_Volue_cubic_ang	455.63
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.274003853339561
OPENEYE_Name	1-[1-chloro-2,2-bis(4-methoxyphenyl)vinyl]-4-methoxy-benzene
SMILES	c1cc(ccc1C(=C(c2ccc(cc2)OC)Cl)c3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC
InChI	1/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
InChI_3D	1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,27,24,25,26/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13s14;s15d19;;;;s16s21;s17s22;s18s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3801,-1.3725,0;-1.5126,-2.875,0;2.3787,.375,0;3.2462,-1.1275,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,-1.8751,0;-2.3832,-3.3776,0;3.2492,.8776,0;4.1167,-.6249,0;;-1.5155,-1.875,0;2.3816,-.625,0;0,2.0104,0;-3.2566,-2.8802,0;4.1226,.3802,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;-4.9887,-2.8802,0;4.9887,1.8802,0;0,3.0104,0;-4.1226,-3.3802,0;4.9887,.8802,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3794,-.8725,0;-1.0793,-3.1244,0;1.9453,.6244,0;3.2454,-1.6275,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,-1.6238,0;-2.3817,-3.8776,0;3.2477,1.3776,0;4.549,-.8762,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;4.4887,1.8802,0;5.4887,1.8802,0;4.9887,2.3802,0;
Duplicates	ChEBI3641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3641.sdf