CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177755 (94016)

Formula C₂₆H₂₂Cl₂N₂O₃

MW 481.38

InChIKey GNZHVEIGGFMLSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 6.2043

PSA 45.51

MR 128.612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.20878

PM7_Total_Energy_ev -5280.59004

PM7_Electronic_Energy_ev -45502.15817

PM7_Dipole_Debye 5.89994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 463.66

PM7_COSMO_Volue_cubic_ang 545.8

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.9323400097703956

OPENEYE_Name 1-[[(2~{R},4~{S})-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

SMILES c1ccc(cc1)c2ccc(cc2)OCC3COC(O3)(c4ccc(cc4Cl)Cl)Cn5ccnc5

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)c1ccccc1)Cn1cncc1

InChI 1/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2

InChI_3D 1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23-,26-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,11,9,10,8,13,14,12,25,22,26,15,16,17,20,19,23,18,21,24,32,33,27,28,31,29,30/E:(2,3)(4,5)(6,7)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;;d13;;d4s5;s6d7s16;s8;s9d10;s11d12;s12d18;;s22;s18;s23;s24;s13d15;s14s15s26;s22s24;s23s24;s19s25;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s25;s25;s26;s26;/rC:-.9774,12.7474,0;-.2306,12.0823,0;-1.9286,12.4387,0;-.437,11.0985,0;-2.135,11.4549,0;-.8489,9.1361,0;-2.5469,9.4925,0;2.6466,2.4448,0;-1.0554,8.1523,0;-2.7534,8.5087,0;3.6414,2.3424,0;3.824,4.0679,0;;-.3065,.9519,0;1.3131,.9519,0;-1.3903,10.7798,0;-1.5957,9.8012,0;2.2384,3.3634,0;-2.0087,7.8336,0;4.2321,3.1493,0;2.8251,4.1796,0;-.9086,4.3505,0;-.1658,5.0201,0;.4976,3.5426,0;-1.4693,6.1877,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.4984,3.437,0;.7037,4.5257,0;-2.2141,6.855,0;5.2264,3.0425,0;2.4191,5.0935,0;-.8746,13.2367,0;.2444,12.2387,0;-2.3005,12.7728,0;-.0636,10.766,0;-2.6106,11.3006,0;-.374,9.2925,0;-2.9189,9.8266,0;2.353,2.0401,0;-.682,7.8198,0;-3.229,8.3544,0;3.8444,1.8855,0;4.1194,4.4713,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.3411,4.0995,0;-1.2031,4.7546,0;.1262,5.4259,0;-1.8029,5.8153,0;-1.1357,6.5602,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates ChEBI177755

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177755.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177755.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177755.sdf

Formula	C₂₆H₂₂Cl₂N₂O₃
MW	481.38
InChIKey	GNZHVEIGGFMLSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	6.2043
PSA	45.51
MR	128.612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.20878
PM7_Total_Energy_ev	-5280.59004
PM7_Electronic_Energy_ev	-45502.15817
PM7_Dipole_Debye	5.89994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	463.66
PM7_COSMO_Volue_cubic_ang	545.8
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.9323400097703956
OPENEYE_Name	1-[[(2~{R},4~{S})-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILES	c1ccc(cc1)c2ccc(cc2)OCC3COC(O3)(c4ccc(cc4Cl)Cl)Cn5ccnc5
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)c1ccccc1)Cn1cncc1
InChI	1/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2
InChI_3D	1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23-,26-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,11,9,10,8,13,14,12,25,22,26,15,16,17,20,19,23,18,21,24,32,33,27,28,31,29,30/E:(2,3)(4,5)(6,7)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;;d13;;d4s5;s6d7s16;s8;s9d10;s11d12;s12d18;;s22;s18;s23;s24;s13d15;s14s15s26;s22s24;s23s24;s19s25;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s25;s25;s26;s26;/rC:-.9774,12.7474,0;-.2306,12.0823,0;-1.9286,12.4387,0;-.437,11.0985,0;-2.135,11.4549,0;-.8489,9.1361,0;-2.5469,9.4925,0;2.6466,2.4448,0;-1.0554,8.1523,0;-2.7534,8.5087,0;3.6414,2.3424,0;3.824,4.0679,0;;-.3065,.9519,0;1.3131,.9519,0;-1.3903,10.7798,0;-1.5957,9.8012,0;2.2384,3.3634,0;-2.0087,7.8336,0;4.2321,3.1493,0;2.8251,4.1796,0;-.9086,4.3505,0;-.1658,5.0201,0;.4976,3.5426,0;-1.4693,6.1877,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.4984,3.437,0;.7037,4.5257,0;-2.2141,6.855,0;5.2264,3.0425,0;2.4191,5.0935,0;-.8746,13.2367,0;.2444,12.2387,0;-2.3005,12.7728,0;-.0636,10.766,0;-2.6106,11.3006,0;-.374,9.2925,0;-2.9189,9.8266,0;2.353,2.0401,0;-.682,7.8198,0;-3.229,8.3544,0;3.8444,1.8855,0;4.1194,4.4713,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.3411,4.0995,0;-1.2031,4.7546,0;.1262,5.4259,0;-1.8029,5.8153,0;-1.1357,6.5602,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	ChEBI177755
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177755.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177755.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177755.sdf