CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187085 (101535)

Formula C₁₆H₁₁NO₁₀

MW 377.26

InChIKey SNMPGBTWARQHDK-UCMAGDEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.87

logP 0.6795

PSA 197.76

MR 89.68

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.27956

PM7_Total_Energy_ev -5252.25942

PM7_Electronic_Energy_ev -38228.81579

PM7_Dipole_Debye 1.69101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 325.78

PM7_COSMO_Volue_cubic_ang 378.57

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -5.583

PM7_Electronigativity_ev 5.583

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.983881518404908

OPENEYE_Name 2-[(3,4,8,9,10-pentahydroxy-6-oxo-benzo[c]chromene-1-carbonyl)amino]acetic acid

SMILES c1c2c(c3c(cc(c(c3oc2=O)O)O)C(=O)NCC(=O)O)c(c(c1O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1cc(O)c(c2c1c1c(O)c(O)c(cc1c(=O)o2)O)O

InChI 1/C16H11NO10/c18-6-2-5-9(13(24)11(6)22)10-4(15(25)17-3-8(20)21)1-7(19)12(23)14(10)27-16(5)26/h1-2,18-19,22-24H,3H2,(H,17,25)(H,20,21)/f/h17,20H

InChI_3D 1S/C16H11NO10/c18-6-2-5-9(13(24)11(6)22)10-4(15(25)17-3-8(20)21)1-7(19)12(23)14(10)27-16(5)26/h1-2,18-19,22-24H,3H2,(H,17,25)(H,20,21)

AuxInfo 1/1/N:2,1,16,6,5,8,9,15,3,4,12,11,10,7,14,13,17,22,23,20,27,26,25,24,19,18,21/E:(20,21)/F:2,1,16,6,5,8,9,15,3,4,12,11,10,7,14,13,17,22,23,27,20,26,25,24,19,18,21/rA:38nCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d4;s1;s2;d3;s7d9;d8s10;s5;s6;;s15;s14s16;d13;d14;d15;s7s13;s8;s9;s10;s11;s12;s15;s1;s2;s16;s16;s17;s22;s23;s24;s25;s26;s27;/rC:-.5031,.8809,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.5316,.888,0;;-5.0414,.0275,0;-1.5202,-.8698,0;-4.5316,.8935,0;-.5086,-.8754,0;-2.0126,1.7601,0;-2.6669,-2.3731,0;-2.1778,-4.9732,0;-2.6741,-4.1051,0;-3.1705,-3.237,0;-1.509,2.624,0;-1.6669,-2.3772,0;-1.1778,-4.9774,0;-3.0211,1.761,0;1,-.0037,0;-6.0414,.0345,0;-2.0238,-1.7337,0;-5.0255,1.763,0;-.0122,-1.7435,0;-2.6814,-5.8371,0;-.2525,1.3136,0;-4.7961,-1.2776,0;-2.2401,-3.8569,0;-3.1082,-4.3533,0;-3.6705,-3.2349,0;1.2516,.4284,0;-6.2944,-.3968,0;-1.7756,-2.1678,0;-5.5255,1.7665,0;.4878,-1.7455,0;-2.4332,-6.2712,0;

Duplicates ChEBI187085

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187085.sdf

Formula	C₁₆H₁₁NO₁₀
MW	377.26
InChIKey	SNMPGBTWARQHDK-UCMAGDEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.87
logP	0.6795
PSA	197.76
MR	89.68
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.27956
PM7_Total_Energy_ev	-5252.25942
PM7_Electronic_Energy_ev	-38228.81579
PM7_Dipole_Debye	1.69101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	325.78
PM7_COSMO_Volue_cubic_ang	378.57
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-5.583
PM7_Electronigativity_ev	5.583
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.983881518404908
OPENEYE_Name	2-[(3,4,8,9,10-pentahydroxy-6-oxo-benzo[c]chromene-1-carbonyl)amino]acetic acid
SMILES	c1c2c(c3c(cc(c(c3oc2=O)O)O)C(=O)NCC(=O)O)c(c(c1O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1cc(O)c(c2c1c1c(O)c(O)c(cc1c(=O)o2)O)O
InChI	1/C16H11NO10/c18-6-2-5-9(13(24)11(6)22)10-4(15(25)17-3-8(20)21)1-7(19)12(23)14(10)27-16(5)26/h1-2,18-19,22-24H,3H2,(H,17,25)(H,20,21)/f/h17,20H
InChI_3D	1S/C16H11NO10/c18-6-2-5-9(13(24)11(6)22)10-4(15(25)17-3-8(20)21)1-7(19)12(23)14(10)27-16(5)26/h1-2,18-19,22-24H,3H2,(H,17,25)(H,20,21)
AuxInfo	1/1/N:2,1,16,6,5,8,9,15,3,4,12,11,10,7,14,13,17,22,23,20,27,26,25,24,19,18,21/E:(20,21)/F:2,1,16,6,5,8,9,15,3,4,12,11,10,7,14,13,17,22,23,27,20,26,25,24,19,18,21/rA:38nCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d4;s1;s2;d3;s7d9;d8s10;s5;s6;;s15;s14s16;d13;d14;d15;s7s13;s8;s9;s10;s11;s12;s15;s1;s2;s16;s16;s17;s22;s23;s24;s25;s26;s27;/rC:-.5031,.8809,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.5316,.888,0;;-5.0414,.0275,0;-1.5202,-.8698,0;-4.5316,.8935,0;-.5086,-.8754,0;-2.0126,1.7601,0;-2.6669,-2.3731,0;-2.1778,-4.9732,0;-2.6741,-4.1051,0;-3.1705,-3.237,0;-1.509,2.624,0;-1.6669,-2.3772,0;-1.1778,-4.9774,0;-3.0211,1.761,0;1,-.0037,0;-6.0414,.0345,0;-2.0238,-1.7337,0;-5.0255,1.763,0;-.0122,-1.7435,0;-2.6814,-5.8371,0;-.2525,1.3136,0;-4.7961,-1.2776,0;-2.2401,-3.8569,0;-3.1082,-4.3533,0;-3.6705,-3.2349,0;1.2516,.4284,0;-6.2944,-.3968,0;-1.7756,-2.1678,0;-5.5255,1.7665,0;.4878,-1.7455,0;-2.4332,-6.2712,0;
Duplicates	ChEBI187085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187085.sdf