CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8811_s0 (3944)

Formula C₂₂H₂₆O₃

MW 338.45

InChIKey VEMKTZHHVJILDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 4.44

logP 5.152

PSA 39.44

MR 99.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.78491

PM7_Total_Energy_ev -3937.75393

PM7_Electronic_Energy_ev -30811.43826

PM7_Dipole_Debye 3.05716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 396.88

PM7_COSMO_Volue_cubic_ang 448.95

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.2062607003891053

OPENEYE_Name (5-benzyl-3-furyl)methyl (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

SMILES c1ccc(cc1)Cc2cc(co2)COC(=O)C3C(C3(C)C)C=C(C)C

Canonical_SMILES CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C

InChI 1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3

InChI_3D 1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,11,21,6,7,22,12,8,9,10,14,15,13,16,23,24,25/E:(1,2)(3,4)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;d11;;s11;s13s14;s14s15;s12;s12;s16;s16;s8s10;s9;d13;s7s10;s13s22;s1;s2;s3;s4;s5;s6;s7;s11;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-4.1211,2.1895,0;-3.3802,2.8611,0;-3.9156,1.2108,0;-2.4241,2.5509,0;-2.9595,.9006,0;;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-.3065,.9518,0;5.4664,-3.7901,0;6.0541,-4.5992,0;3.1698,-1.5161,0;4.4719,-3.8945,0;4.1967,-2.9331,0;3.4996,-3.6527,0;7.0486,-4.4948,0;5.6472,-5.5127,0;2.7876,-5.2514,0;2.671,-3.0929,0;-1.2577,1.2604,0;1.5883,-.8097,0;3.5776,-.6031,0;.5008,1.5426,0;2.1751,-1.6195,0;-4.5967,2.3438,0;-3.485,3.35,0;-4.2876,.8766,0;-2.0536,2.8867,0;-2.8568,.4113,0;-.2944,-.4041,0;1.789,1.1056,0;5.6698,-3.3334,0;4.4371,-4.3933,0;4.6463,-2.7143,0;6.9964,-3.9975,0;7.1008,-4.9921,0;7.5459,-4.4426,0;6.104,-5.7161,0;5.1905,-5.3093,0;5.4438,-5.9695,0;3.2443,-5.4548,0;2.3309,-5.0479,0;2.5842,-5.7081,0;2.3911,-3.5071,0;2.951,-2.6786,0;2.2567,-2.8129,0;-1.1034,1.736,0;-1.412,.7848,0;1.9932,-.5163,0;1.1834,-1.1031,0;

Duplicates ChEBI8811_s0;ChEBI39280

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8811_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8811_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8811_s0.sdf

Formula	C₂₂H₂₆O₃
MW	338.45
InChIKey	VEMKTZHHVJILDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	4.44
logP	5.152
PSA	39.44
MR	99.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.78491
PM7_Total_Energy_ev	-3937.75393
PM7_Electronic_Energy_ev	-30811.43826
PM7_Dipole_Debye	3.05716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	396.88
PM7_COSMO_Volue_cubic_ang	448.95
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.2062607003891053
OPENEYE_Name	(5-benzyl-3-furyl)methyl (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
SMILES	c1ccc(cc1)Cc2cc(co2)COC(=O)C3C(C3(C)C)C=C(C)C
Canonical_SMILES	CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C
InChI	1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3
InChI_3D	1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,11,21,6,7,22,12,8,9,10,14,15,13,16,23,24,25/E:(1,2)(3,4)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;d11;;s11;s13s14;s14s15;s12;s12;s16;s16;s8s10;s9;d13;s7s10;s13s22;s1;s2;s3;s4;s5;s6;s7;s11;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-4.1211,2.1895,0;-3.3802,2.8611,0;-3.9156,1.2108,0;-2.4241,2.5509,0;-2.9595,.9006,0;;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-.3065,.9518,0;5.4664,-3.7901,0;6.0541,-4.5992,0;3.1698,-1.5161,0;4.4719,-3.8945,0;4.1967,-2.9331,0;3.4996,-3.6527,0;7.0486,-4.4948,0;5.6472,-5.5127,0;2.7876,-5.2514,0;2.671,-3.0929,0;-1.2577,1.2604,0;1.5883,-.8097,0;3.5776,-.6031,0;.5008,1.5426,0;2.1751,-1.6195,0;-4.5967,2.3438,0;-3.485,3.35,0;-4.2876,.8766,0;-2.0536,2.8867,0;-2.8568,.4113,0;-.2944,-.4041,0;1.789,1.1056,0;5.6698,-3.3334,0;4.4371,-4.3933,0;4.6463,-2.7143,0;6.9964,-3.9975,0;7.1008,-4.9921,0;7.5459,-4.4426,0;6.104,-5.7161,0;5.1905,-5.3093,0;5.4438,-5.9695,0;3.2443,-5.4548,0;2.3309,-5.0479,0;2.5842,-5.7081,0;2.3911,-3.5071,0;2.951,-2.6786,0;2.2567,-2.8129,0;-1.1034,1.736,0;-1.412,.7848,0;1.9932,-.5163,0;1.1834,-1.1031,0;
Duplicates	ChEBI8811_s0;ChEBI39280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8811_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8811_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8811_s0.sdf