CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3920 (1561)

Formula C₁₈H₁₅ClN₂O

MW 310.78

InChIKey WHPAGCJNPTUGGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.6345

PSA 27.05

MR 89.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.97944

PM7_Total_Energy_ev -3345.9163

PM7_Electronic_Energy_ev -24929.92619

PM7_Dipole_Debye 5.38036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 312.99

PM7_COSMO_Volue_cubic_ang 377.93

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.7297771838034577

OPENEYE_Name 1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]vinyl]imidazole

SMILES c1ccc(c(c1)C(=C)n2ccnc2)OCc3cccc(c3)Cl

Canonical_SMILES Clc1cccc(c1)COc1ccccc1C(=C)n1cncc1

InChI 1/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2

InChI_3D 1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2

AuxInfo 1/0/N:16,1,2,3,5,7,4,6,9,10,8,18,11,17,13,15,12,14,22,19,20,21/rA:37nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d9;;d4;s5d8;d6s12;d7s8;;s12d16;s13;s9d11;s10s11s17;s14s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s18;s18;/rC:3.0996,3.0414,0;3.1039,4.0414,0;1.3693,8.0503,0;2.2342,2.5401,0;1.3635,7.0503,0;2.2341,4.5452,0;.5002,8.5554,0;-.3716,7.0554,0;;-.3065,.9519,0;1.3131,.9519,0;1.3644,3.0439,0;.4975,6.5503,0;1.3599,4.0491,0;-.3747,8.0605,0;-.3676,3.0413,0;.4992,2.5426,0;.496,5.5503,0;1.0014,0,0;.5007,1.5426,0;.4946,4.5503,0;-1.2392,8.563,0;3.5322,2.7908,0;3.5376,4.2902,0;1.8034,8.2985,0;2.2343,2.0401,0;1.7958,6.7991,0;2.2363,5.0452,0;.5031,9.0554,0;-.8046,6.8054,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.8002,2.7906,0;-.3684,3.5413,0;-.004,5.551,0;.996,5.5496,0;

Duplicates ChEBI3920

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3920.sdf

Formula	C₁₈H₁₅ClN₂O
MW	310.78
InChIKey	WHPAGCJNPTUGGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.6345
PSA	27.05
MR	89.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.97944
PM7_Total_Energy_ev	-3345.9163
PM7_Electronic_Energy_ev	-24929.92619
PM7_Dipole_Debye	5.38036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	312.99
PM7_COSMO_Volue_cubic_ang	377.93
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.7297771838034577
OPENEYE_Name	1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]vinyl]imidazole
SMILES	c1ccc(c(c1)C(=C)n2ccnc2)OCc3cccc(c3)Cl
Canonical_SMILES	Clc1cccc(c1)COc1ccccc1C(=C)n1cncc1
InChI	1/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2
InChI_3D	1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2
AuxInfo	1/0/N:16,1,2,3,5,7,4,6,9,10,8,18,11,17,13,15,12,14,22,19,20,21/rA:37nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d9;;d4;s5d8;d6s12;d7s8;;s12d16;s13;s9d11;s10s11s17;s14s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s18;s18;/rC:3.0996,3.0414,0;3.1039,4.0414,0;1.3693,8.0503,0;2.2342,2.5401,0;1.3635,7.0503,0;2.2341,4.5452,0;.5002,8.5554,0;-.3716,7.0554,0;;-.3065,.9519,0;1.3131,.9519,0;1.3644,3.0439,0;.4975,6.5503,0;1.3599,4.0491,0;-.3747,8.0605,0;-.3676,3.0413,0;.4992,2.5426,0;.496,5.5503,0;1.0014,0,0;.5007,1.5426,0;.4946,4.5503,0;-1.2392,8.563,0;3.5322,2.7908,0;3.5376,4.2902,0;1.8034,8.2985,0;2.2343,2.0401,0;1.7958,6.7991,0;2.2363,5.0452,0;.5031,9.0554,0;-.8046,6.8054,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.8002,2.7906,0;-.3684,3.5413,0;-.004,5.551,0;.996,5.5496,0;
Duplicates	ChEBI3920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3920.sdf