CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190277 (104373)

Formula C₂₁H₂₆Cl₂N₂O₆

MW 473.35

InChIKey JLSNWEWWUSOSMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.4686

PSA 95.54

MR 120.011

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.94878

PM7_Total_Energy_ev -5605.13261

PM7_Electronic_Energy_ev -48352.65591

PM7_Dipole_Debye 4.58413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 435.55

PM7_COSMO_Volue_cubic_ang 534.17

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -5.397

PM7_Electronigativity_ev 5.397

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 3.3410884377150722

OPENEYE_Name 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]isoxazol-3-yl]methoxymethoxy]ethanol

SMILES c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3

Canonical_SMILES OCCOCOCc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1

InChI 1/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2

InChI_3D 1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2

AuxInfo 1/0/N:16,15,17,14,11,19,18,12,20,1,2,3,13,21,4,8,9,6,7,5,10,30,31,23,22,26,29,28,27,25,24/E:(10,11)(18,19)(22,23)/rA:57nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;;s11;s8;s9;s14;s15;s16;s17;;s19;;d8;d10s11;s9s22;s10s12;s19;s5s18;s13s21;s20s21;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-7.3873,5.0671,0;-5.6913,5.4335,0;;-6.6484,5.7409,0;-6.2219,3.7816,0;-7.179,4.089,0;-5.4732,4.4523,0;1.0015,0,0;-.3065,.9518,0;-6.861,6.718,0;-7.679,8.1184,0;-6.7016,8.3298,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;4.5224,-4.8584,0;3.9355,-4.0486,0;2.7619,-2.4292,0;1.3133,.9518,0;-7.7776,7.1219,0;.5008,1.5426,0;-6.1932,7.4684,0;5.1092,-5.6681,0;-6.0136,2.8036,0;2.1751,-1.6195,0;3.3487,-3.2389,0;-7.9208,3.4185,0;-4.5212,4.1465,0;-7.8634,5.22,0;-5.3219,5.7704,0;-.2944,-.4041,0;-8.179,8.1158,0;-7.7335,8.6155,0;-6.8587,8.8044,0;-6.2464,8.5366,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;4.9272,-4.565,0;4.1175,-5.1518,0;3.5307,-4.342,0;4.3404,-3.7552,0;3.1668,-2.1358,0;2.3571,-2.7226,0;5.6065,-5.6164,0;

Duplicates ChEBI190277

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190277.sdf

Formula	C₂₁H₂₆Cl₂N₂O₆
MW	473.35
InChIKey	JLSNWEWWUSOSMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.4686
PSA	95.54
MR	120.011
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.94878
PM7_Total_Energy_ev	-5605.13261
PM7_Electronic_Energy_ev	-48352.65591
PM7_Dipole_Debye	4.58413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	435.55
PM7_COSMO_Volue_cubic_ang	534.17
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-5.397
PM7_Electronigativity_ev	5.397
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	3.3410884377150722
OPENEYE_Name	2-[[5-[5-[2,6-dichloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]isoxazol-3-yl]methoxymethoxy]ethanol
SMILES	c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3
Canonical_SMILES	OCCOCOCc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
InChI	1/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
InChI_3D	1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
AuxInfo	1/0/N:16,15,17,14,11,19,18,12,20,1,2,3,13,21,4,8,9,6,7,5,10,30,31,23,22,26,29,28,27,25,24/E:(10,11)(18,19)(22,23)/rA:57nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;;s11;s8;s9;s14;s15;s16;s17;;s19;;d8;d10s11;s9s22;s10s12;s19;s5s18;s13s21;s20s21;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-7.3873,5.0671,0;-5.6913,5.4335,0;;-6.6484,5.7409,0;-6.2219,3.7816,0;-7.179,4.089,0;-5.4732,4.4523,0;1.0015,0,0;-.3065,.9518,0;-6.861,6.718,0;-7.679,8.1184,0;-6.7016,8.3298,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;4.5224,-4.8584,0;3.9355,-4.0486,0;2.7619,-2.4292,0;1.3133,.9518,0;-7.7776,7.1219,0;.5008,1.5426,0;-6.1932,7.4684,0;5.1092,-5.6681,0;-6.0136,2.8036,0;2.1751,-1.6195,0;3.3487,-3.2389,0;-7.9208,3.4185,0;-4.5212,4.1465,0;-7.8634,5.22,0;-5.3219,5.7704,0;-.2944,-.4041,0;-8.179,8.1158,0;-7.7335,8.6155,0;-6.8587,8.8044,0;-6.2464,8.5366,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;4.9272,-4.565,0;4.1175,-5.1518,0;3.5307,-4.342,0;4.3404,-3.7552,0;3.1668,-2.1358,0;2.3571,-2.7226,0;5.6065,-5.6164,0;
Duplicates	ChEBI190277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190277.sdf