CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06640 (5976)

Formula C₂₆H₂₇ClO₃

MW 422.95

InChIKey NKZTZAQIKKGTDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.6623

PSA 38.69

MR 123.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.84302

PM7_Total_Energy_ev -4709.32837

PM7_Electronic_Energy_ev -40033.9767

PM7_Dipole_Debye 3.90351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 450.47

PM7_COSMO_Volue_cubic_ang 527.27

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.2356362670800323

OPENEYE_Name 2-[2-[4-[(~{Z})-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethoxy]ethanol

SMILES c1ccc(cc1)C(=C(c2ccccc2)CCCl)c3ccc(cc3)OCCOCCO

Canonical_SMILES ClCC/C(=C(c1ccccc1)/c1ccc(cc1)OCCOCCO)/c1ccccc1

InChI 1/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2

InChI_3D 1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2/b26-25-

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,11,12,13,14,21,26,22,24,25,23,17,15,16,18,20,19,30,27,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;s20;;;s22;s23;s21;s22;s18s23;s24s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;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;-2.3801,4.1329,0;-1.5126,5.6354,0;-3.2507,4.6355,0;-2.3832,6.138,0;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;1.7321,3.7604,0;-8.4528,3.6406,0;-4.9887,5.6406,0;-7.5867,4.1406,0;-5.8547,5.1406,0;2.5981,3.2604,0;-9.3188,3.1406,0;-4.1226,6.1406,0;-6.7207,4.6406,0;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;-2.3794,3.6329,0;-1.0793,5.8848,0;-3.6829,4.3842,0;-2.3817,6.638,0;1.9821,4.1934,0;1.4821,3.3274,0;-8.2028,3.2076,0;-8.7028,4.0736,0;-5.2387,6.0736,0;-4.7387,5.2076,0;-7.8367,4.5736,0;-7.3367,3.7076,0;-5.6047,4.7076,0;-6.1047,5.5736,0;2.3481,2.8274,0;2.8481,3.6934,0;-9.3188,2.6406,0;

Duplicates DB06640

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06640.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06640.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06640.sdf

Formula	C₂₆H₂₇ClO₃
MW	422.95
InChIKey	NKZTZAQIKKGTDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.6623
PSA	38.69
MR	123.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.84302
PM7_Total_Energy_ev	-4709.32837
PM7_Electronic_Energy_ev	-40033.9767
PM7_Dipole_Debye	3.90351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	450.47
PM7_COSMO_Volue_cubic_ang	527.27
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.2356362670800323
OPENEYE_Name	2-[2-[4-[(~{Z})-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethoxy]ethanol
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CCCl)c3ccc(cc3)OCCOCCO
Canonical_SMILES	ClCC/C(=C(c1ccccc1)/c1ccc(cc1)OCCOCCO)/c1ccccc1
InChI	1/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2
InChI_3D	1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2/b26-25-
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,11,12,13,14,21,26,22,24,25,23,17,15,16,18,20,19,30,27,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;s20;;;s22;s23;s21;s22;s18s23;s24s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;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;-2.3801,4.1329,0;-1.5126,5.6354,0;-3.2507,4.6355,0;-2.3832,6.138,0;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;1.7321,3.7604,0;-8.4528,3.6406,0;-4.9887,5.6406,0;-7.5867,4.1406,0;-5.8547,5.1406,0;2.5981,3.2604,0;-9.3188,3.1406,0;-4.1226,6.1406,0;-6.7207,4.6406,0;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;-2.3794,3.6329,0;-1.0793,5.8848,0;-3.6829,4.3842,0;-2.3817,6.638,0;1.9821,4.1934,0;1.4821,3.3274,0;-8.2028,3.2076,0;-8.7028,4.0736,0;-5.2387,6.0736,0;-4.7387,5.2076,0;-7.8367,4.5736,0;-7.3367,3.7076,0;-5.6047,4.7076,0;-6.1047,5.5736,0;2.3481,2.8274,0;2.8481,3.6934,0;-9.3188,2.6406,0;
Duplicates	DB06640
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06640.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06640.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06640.sdf