CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181472_s0 (97008)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey NXSUIALRPVXVTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.903

PSA 86.99

MR 60.1001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.40747

PM7_Total_Energy_ev -3139.25931

PM7_Electronic_Energy_ev -19759.34688

PM7_Dipole_Debye 4.39353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 244.58

PM7_COSMO_Volue_cubic_ang 267.34

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 3.040518728882675

OPENEYE_Name (4~{S})-4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-tetralin-1-one

SMILES c1c2c(c(c(c1OC)CO)O)C(=O)CCC2O

Canonical_SMILES COc1cc2[C@@H](O)CCC(=O)c2c(c1CO)O

InChI 1/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3

InChI_3D 1S/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:11,9,8,1,12,3,4,10,7,5,2,6,16,15,13,14,17/rA:31cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;s7;s8;s3s9;;s4;d7;s6;s10;s12;s5s11;s1;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s15;s16;/rC:.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.732,1.0007,0;-1.5143,-.8772,0;2.6037,-1.4989,0;.8676,-1.4978,0;1.9555,2.276,0;-2.3796,-1.3784,0;-.8675,1.5032,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;1.3005,-1.7479,0;2.1247,2.7465,0;-2.3789,-1.8784,0;

Duplicates ChEBI181472_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181472_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181472_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181472_s0.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	NXSUIALRPVXVTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.903
PSA	86.99
MR	60.1001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.40747
PM7_Total_Energy_ev	-3139.25931
PM7_Electronic_Energy_ev	-19759.34688
PM7_Dipole_Debye	4.39353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	244.58
PM7_COSMO_Volue_cubic_ang	267.34
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	3.040518728882675
OPENEYE_Name	(4~{S})-4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-tetralin-1-one
SMILES	c1c2c(c(c(c1OC)CO)O)C(=O)CCC2O
Canonical_SMILES	COc1cc2[C@@H](O)CCC(=O)c2c(c1CO)O
InChI	1/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3
InChI_3D	1S/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:11,9,8,1,12,3,4,10,7,5,2,6,16,15,13,14,17/rA:31cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;s7;s8;s3s9;;s4;d7;s6;s10;s12;s5s11;s1;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s15;s16;/rC:.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.732,1.0007,0;-1.5143,-.8772,0;2.6037,-1.4989,0;.8676,-1.4978,0;1.9555,2.276,0;-2.3796,-1.3784,0;-.8675,1.5032,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;1.3005,-1.7479,0;2.1247,2.7465,0;-2.3789,-1.8784,0;
Duplicates	ChEBI181472_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181472_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181472_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181472_s0.sdf