CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31433 (9420)

Formula C₂₇H₂₁N₃O₁₀

MW 547.48

InChIKey KUACUXAJPDYURP-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.26

logP 3.6257

PSA 215.33

MR 144.295

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.96596

PM7_Total_Energy_ev -7110.60647

PM7_Electronic_Energy_ev -60325.89693

PM7_Dipole_Debye 7.0492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 507.69

PM7_COSMO_Volue_cubic_ang 573.06

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.19564401963317

OPENEYE_Name ~{N}2,~{N}4-bis(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)-3-methyl-1~{H}-pyrrole-2,4-dicarboxamide

SMILES c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3c[nH]c(c3C)C(=O)Nc4c(c5ccc(c(c5oc4=O)C)O)O)O)C)O

Canonical_SMILES O=C(c1c[nH]c(c1C)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O)Nc1c(=O)oc2c(c1O)ccc(c2C)O

InChI 1/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)/f/h29-30H

InChI_3D 1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,9,10,11,6,7,8,14,15,16,19,20,17,18,12,13,23,24,21,22,28,29,30,37,38,39,40,33,34,31,32,35,36/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s8;;;d6s10;d7s11;s3d10;s4d11;d9;s6;s7;d17;d18;s19;s20;s8;s16;s9;s10;s11;s5s16;s19s23;s20s24;d21;d22;d23;d24;s12s21;s13s22;s14;s15;s17;s18;s1;s2;s3;s4;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s37;s38;s39;s40;/rC:-4.7581,-2.1097,0;5.5142,5.0464,0;-5.3518,-2.9151,0;6.4645,5.3596,0;-.3065,.9518,0;-3.7636,-2.2143,0;5.3037,4.0688,0;;1.0015,0,0;-3.9473,-3.9506,0;7.0108,3.7023,0;-3.3564,-3.1352,0;6.0519,3.395,0;-4.9464,-3.8355,0;7.2128,4.6876,0;1.3133,.9518,0;-3.1729,-1.4055,0;4.3511,3.7595,0;-2.1721,-1.5107,0;4.1392,2.7758,0;-1.765,-2.4317,0;4.8875,2.102,0;-.5888,-.8082,0;2.9784,1.4902,0;1.5883,-.8097,0;-3.5445,-4.8659,0;7.755,3.0344,0;.5008,1.5426,0;-1.5832,-.7024,0;3.1877,2.4681,0;-.7706,-2.5379,0;4.6786,1.124,0;-.1833,-1.7223,0;3.7206,.8201,0;-2.3586,-3.2477,0;5.8479,2.4118,0;-5.5398,-4.6404,0;8.1625,5.0007,0;-3.5785,-.4915,0;3.609,4.4297,0;-4.9599,-1.6522,0;5.1424,5.3807,0;-5.8488,-2.8602,0;6.5672,5.8489,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.0021,-5.0673,0;-3.0868,-4.6645,0;-3.3431,-5.3236,0;8.089,3.4065,0;7.4211,2.6623,0;8.1272,2.7004,0;.5,2.0426,0;-1.786,-.2454,0;2.8166,2.8032,0;-6.0367,-4.5847,0;8.2644,5.4902,0;-3.2841,-.0874,0;3.1332,4.2759,0;

Duplicates ChEBI31433

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31433.sdf

Formula	C₂₇H₂₁N₃O₁₀
MW	547.48
InChIKey	KUACUXAJPDYURP-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.26
logP	3.6257
PSA	215.33
MR	144.295
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.96596
PM7_Total_Energy_ev	-7110.60647
PM7_Electronic_Energy_ev	-60325.89693
PM7_Dipole_Debye	7.0492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	507.69
PM7_COSMO_Volue_cubic_ang	573.06
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.19564401963317
OPENEYE_Name	~{N}2,~{N}4-bis(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)-3-methyl-1~{H}-pyrrole-2,4-dicarboxamide
SMILES	c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3c[nH]c(c3C)C(=O)Nc4c(c5ccc(c(c5oc4=O)C)O)O)O)C)O
Canonical_SMILES	O=C(c1c[nH]c(c1C)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O)Nc1c(=O)oc2c(c1O)ccc(c2C)O
InChI	1/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)/f/h29-30H
InChI_3D	1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,9,10,11,6,7,8,14,15,16,19,20,17,18,12,13,23,24,21,22,28,29,30,37,38,39,40,33,34,31,32,35,36/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s8;;;d6s10;d7s11;s3d10;s4d11;d9;s6;s7;d17;d18;s19;s20;s8;s16;s9;s10;s11;s5s16;s19s23;s20s24;d21;d22;d23;d24;s12s21;s13s22;s14;s15;s17;s18;s1;s2;s3;s4;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s37;s38;s39;s40;/rC:-4.7581,-2.1097,0;5.5142,5.0464,0;-5.3518,-2.9151,0;6.4645,5.3596,0;-.3065,.9518,0;-3.7636,-2.2143,0;5.3037,4.0688,0;;1.0015,0,0;-3.9473,-3.9506,0;7.0108,3.7023,0;-3.3564,-3.1352,0;6.0519,3.395,0;-4.9464,-3.8355,0;7.2128,4.6876,0;1.3133,.9518,0;-3.1729,-1.4055,0;4.3511,3.7595,0;-2.1721,-1.5107,0;4.1392,2.7758,0;-1.765,-2.4317,0;4.8875,2.102,0;-.5888,-.8082,0;2.9784,1.4902,0;1.5883,-.8097,0;-3.5445,-4.8659,0;7.755,3.0344,0;.5008,1.5426,0;-1.5832,-.7024,0;3.1877,2.4681,0;-.7706,-2.5379,0;4.6786,1.124,0;-.1833,-1.7223,0;3.7206,.8201,0;-2.3586,-3.2477,0;5.8479,2.4118,0;-5.5398,-4.6404,0;8.1625,5.0007,0;-3.5785,-.4915,0;3.609,4.4297,0;-4.9599,-1.6522,0;5.1424,5.3807,0;-5.8488,-2.8602,0;6.5672,5.8489,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.0021,-5.0673,0;-3.0868,-4.6645,0;-3.3431,-5.3236,0;8.089,3.4065,0;7.4211,2.6623,0;8.1272,2.7004,0;.5,2.0426,0;-1.786,-.2454,0;2.8166,2.8032,0;-6.0367,-4.5847,0;8.2644,5.4902,0;-3.2841,-.0874,0;3.1332,4.2759,0;
Duplicates	ChEBI31433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31433.sdf