CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39353_s0 (12719)

Formula C₂₂H₂₃NO₃

MW 349.43

InChIKey XQUXKZZNEFRCAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.26898

PSA 59.32

MR 99.587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.8279

PM7_Total_Energy_ev -4083.07827

PM7_Electronic_Energy_ev -34489.24251

PM7_Dipole_Debye 5.21129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 350.34

PM7_COSMO_Volue_cubic_ang 453.11

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.856

PM7_Global_Hardness_ev 4.428

PM7_Global_Softness_ev 0.22583559168925021

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.107

PM7_Electrophilicity_ev 2.8705695573622405

OPENEYE_Name [(~{R})-cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropanecarboxylate

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)(C)C

Canonical_SMILES N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C

InChI 1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3

InChI_3D 1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:18,19,20,21,2,3,4,5,6,7,8,9,10,1,11,12,13,22,15,14,16,17,23,24,25,26/E:(1,2,3,4)(6,7)(10,11)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;s14;s15;s15s16;s16;s16;s17;s17;s1s11;t1;d14;s12s13;s14s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-4.3435,2.5181,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-4.9755,3.885,0;-5.8483,5.4018,0;-6.7883,5.0608,0;-6.6144,6.0475,0;-8.5383,5.0615,0;-6.6154,4.0759,0;-5.7372,7.5618,0;-7.5538,6.3902,0;-3.4767,3.0168,0;-5.2102,2.0193,0;-5.4767,3.0197,0;0,3.0104,0;-3.9755,3.8836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-5.4647,5.7225,0;-8.5385,4.5615,0;-8.5382,5.5615,0;-9.0383,5.0617,0;-7.1079,3.9894,0;-6.1229,4.1624,0;-6.5289,3.5834,0;-5.3045,7.3112,0;-6.1698,7.8124,0;-5.4865,7.9944,0;-7.7252,5.9205,0;-7.3825,6.8599,0;-8.0235,6.5616,0;-3.2274,2.5835,0;

Duplicates ChEBI39353_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39353_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39353_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39353_s0.sdf

Formula	C₂₂H₂₃NO₃
MW	349.43
InChIKey	XQUXKZZNEFRCAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.26898
PSA	59.32
MR	99.587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.8279
PM7_Total_Energy_ev	-4083.07827
PM7_Electronic_Energy_ev	-34489.24251
PM7_Dipole_Debye	5.21129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	350.34
PM7_COSMO_Volue_cubic_ang	453.11
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.856
PM7_Global_Hardness_ev	4.428
PM7_Global_Softness_ev	0.22583559168925021
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.107
PM7_Electrophilicity_ev	2.8705695573622405
OPENEYE_Name	[(~{R})-cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropanecarboxylate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)(C)C
Canonical_SMILES	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C
InChI	1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3
InChI_3D	1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:18,19,20,21,2,3,4,5,6,7,8,9,10,1,11,12,13,22,15,14,16,17,23,24,25,26/E:(1,2,3,4)(6,7)(10,11)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;s14;s15;s15s16;s16;s16;s17;s17;s1s11;t1;d14;s12s13;s14s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-4.3435,2.5181,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-4.9755,3.885,0;-5.8483,5.4018,0;-6.7883,5.0608,0;-6.6144,6.0475,0;-8.5383,5.0615,0;-6.6154,4.0759,0;-5.7372,7.5618,0;-7.5538,6.3902,0;-3.4767,3.0168,0;-5.2102,2.0193,0;-5.4767,3.0197,0;0,3.0104,0;-3.9755,3.8836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-5.4647,5.7225,0;-8.5385,4.5615,0;-8.5382,5.5615,0;-9.0383,5.0617,0;-7.1079,3.9894,0;-6.1229,4.1624,0;-6.5289,3.5834,0;-5.3045,7.3112,0;-6.1698,7.8124,0;-5.4865,7.9944,0;-7.7252,5.9205,0;-7.3825,6.8599,0;-8.0235,6.5616,0;-3.2274,2.5835,0;
Duplicates	ChEBI39353_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39353_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39353_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39353_s0.sdf