CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04938 (5279)

Formula C₂₄H₂₃ClO₂

MW 378.9

InChIKey LUMKNAVTFCDUIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.6457

PSA 29.46

MR 113.17

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.47538

PM7_Total_Energy_ev -4114.71879

PM7_Electronic_Energy_ev -33971.13804

PM7_Dipole_Debye 4.32501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 397.36

PM7_COSMO_Volue_cubic_ang 471.86

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 2.2789215860801653

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

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

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

InChI 1/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2

InChI_3D 1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,11,12,13,14,21,24,22,23,17,15,16,18,20,19,27,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;s20;;s22;s21;s22;s18s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;/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;-5.8547,5.1406,0;-4.9887,5.6406,0;2.5981,3.2604,0;-6.7207,4.6406,0;-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;-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;-5.6047,4.7076,0;-6.1047,5.5736,0;-5.2387,6.0736,0;-4.7387,5.2076,0;2.3481,2.8274,0;2.8481,3.6934,0;-6.7207,4.1406,0;

Duplicates DB04938

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04938.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04938.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04938.sdf

Formula	C₂₄H₂₃ClO₂
MW	378.9
InChIKey	LUMKNAVTFCDUIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.6457
PSA	29.46
MR	113.17
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.47538
PM7_Total_Energy_ev	-4114.71879
PM7_Electronic_Energy_ev	-33971.13804
PM7_Dipole_Debye	4.32501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	397.36
PM7_COSMO_Volue_cubic_ang	471.86
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	2.2789215860801653
OPENEYE_Name	2-[4-[(~{Z})-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethanol
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CCCl)c3ccc(cc3)OCCO
Canonical_SMILES	ClCC/C(=C(c1ccccc1)/c1ccc(cc1)OCCO)/c1ccccc1
InChI	1/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2
InChI_3D	1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,11,12,13,14,21,24,22,23,17,15,16,18,20,19,27,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;s20;;s22;s21;s22;s18s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;/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;-5.8547,5.1406,0;-4.9887,5.6406,0;2.5981,3.2604,0;-6.7207,4.6406,0;-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;-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;-5.6047,4.7076,0;-6.1047,5.5736,0;-5.2387,6.0736,0;-4.7387,5.2076,0;2.3481,2.8274,0;2.8481,3.6934,0;-6.7207,4.1406,0;
Duplicates	DB04938
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04938.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04938.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04938.sdf