CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2614 (696)

Formula C₂₀H₁₄O₆

MW 350.33

InChIKey MTOHOIPTYJIUCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.7494

PSA 115.06

MR 91.2496

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.29289

PM7_Total_Energy_ev -4417.11088

PM7_Electronic_Energy_ev -34267.31742

PM7_Dipole_Debye 1.36929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 308.31

PM7_COSMO_Volue_cubic_ang 367.83

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.659441104979635

OPENEYE_Name (1~{S},12~{a}~{R},12~{b}~{S})-1,4,9,12~{a}-tetrahydroxy-2,12~{b}-dihydro-1~{H}-perylene-3,10-dione

SMILES c1cc(c2c3c1-c4ccc(c5c4C(C3(C=CC2=O)O)C(CC5=O)O)O)O

Canonical_SMILES O=C1C[C@H](O)[C@@H]2c3c1c(O)ccc3c1c3[C@@]2(O)C=CC(=O)c3c(cc1)O

InChI 1/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2

InChI_3D 1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m0/s1

AuxInfo 1/0/N:2,1,4,3,13,14,17,6,5,12,11,15,16,19,10,8,7,9,18,20,24,23,21,22,25,26/rA:40cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;;d5s7;d6s8;s3d7;s4d8;;d13;s7s13;s8;s16;s10;s17s18;s9s14s18;d15;d16;s11;s12;s19;s20;s1;s2;s3;s4;s13;s14;s17;s17;s18;s19;s23;s24;s25;s26;/rC:-.8679,-.5076,0;-2.6129,-1.5134,0;;-3.4918,-2.0187,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.881,-1.5116,0;-2.612,-3.5362,0;.0096,-2.0162,0;-1.7405,-3.0346,0;.8799,-.5024,0;-3.4897,-3.0367,0;1.7718,-3.0249,0;.8936,-3.5343,0;1.766,-2.0055,0;-2.6122,-4.5393,0;-1.7418,-5.0422,0;-.8736,-3.5331,0;-.8695,-4.5346,0;.015,-3.0296,0;2.6269,-1.4968,0;-3.4784,-5.0391,0;1.7444,.0001,0;-4.3536,-3.5403,0;-.265,-6.1769,0;.8791,-2.5263,0;-1.302,-.2595,0;-2.612,-1.0134,0;-.0026,.5,0;-3.9248,-1.7688,0;2.2058,-3.2732,0;.8947,-4.0343,0;-1.4196,-5.4245,0;-2.0628,-5.4255,0;-.872,-3.0331,0;-.3774,-4.4459,0;1.743,.5001,0;-4.3516,-4.0403,0;.2277,-6.2619,0;.8773,-2.0264,0;

Duplicates ChEBI2614

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2614.sdf

Formula	C₂₀H₁₄O₆
MW	350.33
InChIKey	MTOHOIPTYJIUCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.7494
PSA	115.06
MR	91.2496
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.29289
PM7_Total_Energy_ev	-4417.11088
PM7_Electronic_Energy_ev	-34267.31742
PM7_Dipole_Debye	1.36929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	308.31
PM7_COSMO_Volue_cubic_ang	367.83
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.659441104979635
OPENEYE_Name	(1~{S},12~{a}~{R},12~{b}~{S})-1,4,9,12~{a}-tetrahydroxy-2,12~{b}-dihydro-1~{H}-perylene-3,10-dione
SMILES	c1cc(c2c3c1-c4ccc(c5c4C(C3(C=CC2=O)O)C(CC5=O)O)O)O
Canonical_SMILES	O=C1C[C@H](O)[C@@H]2c3c1c(O)ccc3c1c3[C@@]2(O)C=CC(=O)c3c(cc1)O
InChI	1/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2
InChI_3D	1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m0/s1
AuxInfo	1/0/N:2,1,4,3,13,14,17,6,5,12,11,15,16,19,10,8,7,9,18,20,24,23,21,22,25,26/rA:40cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;;d5s7;d6s8;s3d7;s4d8;;d13;s7s13;s8;s16;s10;s17s18;s9s14s18;d15;d16;s11;s12;s19;s20;s1;s2;s3;s4;s13;s14;s17;s17;s18;s19;s23;s24;s25;s26;/rC:-.8679,-.5076,0;-2.6129,-1.5134,0;;-3.4918,-2.0187,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.881,-1.5116,0;-2.612,-3.5362,0;.0096,-2.0162,0;-1.7405,-3.0346,0;.8799,-.5024,0;-3.4897,-3.0367,0;1.7718,-3.0249,0;.8936,-3.5343,0;1.766,-2.0055,0;-2.6122,-4.5393,0;-1.7418,-5.0422,0;-.8736,-3.5331,0;-.8695,-4.5346,0;.015,-3.0296,0;2.6269,-1.4968,0;-3.4784,-5.0391,0;1.7444,.0001,0;-4.3536,-3.5403,0;-.265,-6.1769,0;.8791,-2.5263,0;-1.302,-.2595,0;-2.612,-1.0134,0;-.0026,.5,0;-3.9248,-1.7688,0;2.2058,-3.2732,0;.8947,-4.0343,0;-1.4196,-5.4245,0;-2.0628,-5.4255,0;-.872,-3.0331,0;-.3774,-4.4459,0;1.743,.5001,0;-4.3516,-4.0403,0;.2277,-6.2619,0;.8773,-2.0264,0;
Duplicates	ChEBI2614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2614.sdf