CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101337 (1417)

Formula C₂₈H₂₄O₂

MW 392.5

InChIKey LPXORFCKLAQANI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 7.88

logP 7.015

PSA 18.46

MR 123.77

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.73065

PM7_Total_Energy_ev -4351.52057

PM7_Electronic_Energy_ev -36788.23799

PM7_Dipole_Debye 0.26952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 427.51

PM7_COSMO_Volue_cubic_ang 503.65

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.687578662496993

OPENEYE_Name 1,2-dibenzyloxy-4-[(~{E})-styryl]benzene

SMILES c1ccc(cc1)C=Cc2ccc(c(c2)OCc3ccccc3)OCc4ccccc4

Canonical_SMILES c1ccc(cc1)COc1cc(/C=C/c2ccccc2)ccc1OCc1ccccc1

InChI 1/C28H24O2/c1-4-10-23(11-5-1)16-17-24-18-19-27(29-21-25-12-6-2-7-13-25)28(20-24)30-22-26-14-8-3-9-15-26/h1-20H,21-22H2

InChI_3D 1S/C28H24O2/c1-4-10-23(11-5-1)16-17-24-18-19-27(29-21-25-12-6-2-7-13-25)28(20-24)30-22-26-14-8-3-9-15-26/h1-20H,21-22H2/b17-16+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,25,26,12,17,18,27,28,19,20,21,22,23,24,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;;s6;d7;s8;d9;d12;;d10s11;s12d18;d13s14;d15s16;s17;s18d23;s19;s20w25;s21;s22;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s27;s27;s28;s28;/rC:;-4.3522,9.5054,0;.8677,10.531,0;-.8675,.4975,0;.8675,.4975,0;-3.4898,10.0118,0;-4.3507,8.5054,0;1.7359,10.0348,0;.0009,10.0323,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,5.0117,0;-2.6171,9.513,0;-3.478,8.0066,0;1.7374,9.0296,0;.0024,9.0271,0;-1.7357,6.0117,0;.0038,5.0143,0;0,2.0104,0;-.866,4.5104,0;-2.6067,8.5079,0;.8706,8.5207,0;-.8659,6.5156,0;.0082,6.0194,0;0,3.0104,0;-.866,3.5104,0;-1.7385,8.0117,0;.8721,7.5207,0;-.8703,7.5155,0;.8735,6.5207,0;0,-.5,0;-4.7863,9.7535,0;.867,11.031,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4928,10.5118,0;-4.783,8.2541,0;2.1682,10.2861,0;-.4321,10.2823,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,4.761,0;-2.1859,9.7662,0;-3.4773,7.5066,0;2.1715,8.7815,0;-.431,8.7777,0;-2.1694,6.2604,0;.4364,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;-1.4904,8.4458,0;-1.9866,7.5776,0;1.3721,7.5214,0;.3721,7.5199,0;

Duplicates CHEMBL101337

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101337.sdf

Formula	C₂₈H₂₄O₂
MW	392.5
InChIKey	LPXORFCKLAQANI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	7.88
logP	7.015
PSA	18.46
MR	123.77
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.73065
PM7_Total_Energy_ev	-4351.52057
PM7_Electronic_Energy_ev	-36788.23799
PM7_Dipole_Debye	0.26952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	427.51
PM7_COSMO_Volue_cubic_ang	503.65
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.687578662496993
OPENEYE_Name	1,2-dibenzyloxy-4-[(~{E})-styryl]benzene
SMILES	c1ccc(cc1)C=Cc2ccc(c(c2)OCc3ccccc3)OCc4ccccc4
Canonical_SMILES	c1ccc(cc1)COc1cc(/C=C/c2ccccc2)ccc1OCc1ccccc1
InChI	1/C28H24O2/c1-4-10-23(11-5-1)16-17-24-18-19-27(29-21-25-12-6-2-7-13-25)28(20-24)30-22-26-14-8-3-9-15-26/h1-20H,21-22H2
InChI_3D	1S/C28H24O2/c1-4-10-23(11-5-1)16-17-24-18-19-27(29-21-25-12-6-2-7-13-25)28(20-24)30-22-26-14-8-3-9-15-26/h1-20H,21-22H2/b17-16+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,25,26,12,17,18,27,28,19,20,21,22,23,24,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;;s6;d7;s8;d9;d12;;d10s11;s12d18;d13s14;d15s16;s17;s18d23;s19;s20w25;s21;s22;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s27;s27;s28;s28;/rC:;-4.3522,9.5054,0;.8677,10.531,0;-.8675,.4975,0;.8675,.4975,0;-3.4898,10.0118,0;-4.3507,8.5054,0;1.7359,10.0348,0;.0009,10.0323,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,5.0117,0;-2.6171,9.513,0;-3.478,8.0066,0;1.7374,9.0296,0;.0024,9.0271,0;-1.7357,6.0117,0;.0038,5.0143,0;0,2.0104,0;-.866,4.5104,0;-2.6067,8.5079,0;.8706,8.5207,0;-.8659,6.5156,0;.0082,6.0194,0;0,3.0104,0;-.866,3.5104,0;-1.7385,8.0117,0;.8721,7.5207,0;-.8703,7.5155,0;.8735,6.5207,0;0,-.5,0;-4.7863,9.7535,0;.867,11.031,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4928,10.5118,0;-4.783,8.2541,0;2.1682,10.2861,0;-.4321,10.2823,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,4.761,0;-2.1859,9.7662,0;-3.4773,7.5066,0;2.1715,8.7815,0;-.431,8.7777,0;-2.1694,6.2604,0;.4364,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;-1.4904,8.4458,0;-1.9866,7.5776,0;1.3721,7.5214,0;.3721,7.5199,0;
Duplicates	CHEMBL101337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101337.sdf