CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2870_s0 (872)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey PNGIBNMUXNYIFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.9374

PSA 74.6

MR 74.8495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.51125

PM7_Total_Energy_ev -3294.23631

PM7_Electronic_Energy_ev -23416.92562

PM7_Dipole_Debye 3.39812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 283.71

PM7_COSMO_Volue_cubic_ang 337.15

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.9022864167696976

OPENEYE_Name 6-[(1~{S},3~{R})-1,3-dimethyl-2-oxo-pentyl]-2,4-dihydroxy-3-methyl-benzaldehyde

SMILES c1c(c(c(c(c1O)C)O)C=O)C(C(=O)C(C)CC)C

Canonical_SMILES CC[C@H](C(=O)[C@H](c1cc(O)c(c(c1C=O)O)C)C)C

InChI 1/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3

InChI_3D 1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9+/m1/s1

AuxInfo 1/0/N:10,12,11,9,13,1,7,15,14,4,3,2,5,8,6,16,18,17,19/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;s4;;;;s10;s3s8s11;s8s12s13;d7;d8;s5;s6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.2341,.8615,0;2.3856,2.3732,0;-3.237,2.8601,0;-1.2315,-.8691,0;-3.2326,-.1399,0;-3.2355,1.8601,0;-1.7328,-.0038,0;-3.2341,.8601,0;-2.5995,1.4976,0;-1.7353,1.7283,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.7365,2.5001,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.737,2.8594,0;-2.737,2.8608,0;-3.2377,3.3601,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-2.7326,-.1392,0;-3.2319,-.6399,0;-3.7326,-.1406,0;-2.7355,1.8608,0;-3.7355,1.8594,0;-2.1654,-.2544,0;-3.7341,.8594,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI2870_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2870_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2870_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2870_s0.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	PNGIBNMUXNYIFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.9374
PSA	74.6
MR	74.8495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.51125
PM7_Total_Energy_ev	-3294.23631
PM7_Electronic_Energy_ev	-23416.92562
PM7_Dipole_Debye	3.39812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	283.71
PM7_COSMO_Volue_cubic_ang	337.15
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.9022864167696976
OPENEYE_Name	6-[(1~{S},3~{R})-1,3-dimethyl-2-oxo-pentyl]-2,4-dihydroxy-3-methyl-benzaldehyde
SMILES	c1c(c(c(c(c1O)C)O)C=O)C(C(=O)C(C)CC)C
Canonical_SMILES	CC[C@H](C(=O)[C@H](c1cc(O)c(c(c1C=O)O)C)C)C
InChI	1/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3
InChI_3D	1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9+/m1/s1
AuxInfo	1/0/N:10,12,11,9,13,1,7,15,14,4,3,2,5,8,6,16,18,17,19/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;s4;;;;s10;s3s8s11;s8s12s13;d7;d8;s5;s6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.2341,.8615,0;2.3856,2.3732,0;-3.237,2.8601,0;-1.2315,-.8691,0;-3.2326,-.1399,0;-3.2355,1.8601,0;-1.7328,-.0038,0;-3.2341,.8601,0;-2.5995,1.4976,0;-1.7353,1.7283,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.7365,2.5001,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.737,2.8594,0;-2.737,2.8608,0;-3.2377,3.3601,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-2.7326,-.1392,0;-3.2319,-.6399,0;-3.7326,-.1406,0;-2.7355,1.8608,0;-3.7355,1.8594,0;-2.1654,-.2544,0;-3.7341,.8594,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI2870_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2870_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2870_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2870_s0.sdf