CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31923 (9907)

Formula C₂₂H₂₁NO₆

MW 395.41

InChIKey NMCFFEJWADWZTI-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 4.0522

PSA 120

MR 111.453

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.54166

PM7_Total_Energy_ev -4943.1907

PM7_Electronic_Energy_ev -38894.51127

PM7_Dipole_Debye 5.70222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 411.74

PM7_COSMO_Volue_cubic_ang 458.43

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 3.0812786989795917

OPENEYE_Name ~{N}-(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

SMILES c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O)C

InChI 1/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/f/h23H

InChI_3D 1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)

AuxInfo 1/1/N:20,21,19,16,22,2,1,4,3,5,18,9,8,7,6,12,11,14,13,10,17,15,23,28,27,29,25,24,26/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;d13;s14;;s7;d16;s9;s18;s18;s8s16;s14s17;d15;d17;s10s15;s11;s12;s13;s1;s2;s3;s4;s5;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s27;s28;s29;/rC:.868,-.4978,0;6.9388,-.0103,0;;7.808,-.5153,0;6.0673,-1.5106,0;1.736,-.0012,0;6.0728,-.5105,0;6.9364,-2.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.9252,-4.0155,0;5.2081,-.0082,0;6.0564,-4.5106,0;.8676,2.5138,0;6.0507,-5.5106,0;5.1932,-4.0057,0;6.9308,-3.0155,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;2.6052,1.5109,0;8.6759,-2.0227,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.5507,-5.5134,0;5.5507,-5.5078,0;6.0479,-6.0106,0;4.9407,-4.4373,0;5.4456,-3.5741,0;4.7616,-3.7533,0;7.4308,-3.0183,0;6.4308,-3.0127,0;4.3394,-1.0059,0;9.1096,-1.7739,0;-1.2998,1.2518,0;3.0322,-1.7544,0;

Duplicates ChEBI31923

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31923.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31923.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31923.sdf

Formula	C₂₂H₂₁NO₆
MW	395.41
InChIKey	NMCFFEJWADWZTI-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	4.0522
PSA	120
MR	111.453
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.54166
PM7_Total_Energy_ev	-4943.1907
PM7_Electronic_Energy_ev	-38894.51127
PM7_Dipole_Debye	5.70222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	411.74
PM7_COSMO_Volue_cubic_ang	458.43
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	3.0812786989795917
OPENEYE_Name	~{N}-(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILES	c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O)C
InChI	1/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/f/h23H
InChI_3D	1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
AuxInfo	1/1/N:20,21,19,16,22,2,1,4,3,5,18,9,8,7,6,12,11,14,13,10,17,15,23,28,27,29,25,24,26/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;d13;s14;;s7;d16;s9;s18;s18;s8s16;s14s17;d15;d17;s10s15;s11;s12;s13;s1;s2;s3;s4;s5;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s27;s28;s29;/rC:.868,-.4978,0;6.9388,-.0103,0;;7.808,-.5153,0;6.0673,-1.5106,0;1.736,-.0012,0;6.0728,-.5105,0;6.9364,-2.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.9252,-4.0155,0;5.2081,-.0082,0;6.0564,-4.5106,0;.8676,2.5138,0;6.0507,-5.5106,0;5.1932,-4.0057,0;6.9308,-3.0155,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;2.6052,1.5109,0;8.6759,-2.0227,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.5507,-5.5134,0;5.5507,-5.5078,0;6.0479,-6.0106,0;4.9407,-4.4373,0;5.4456,-3.5741,0;4.7616,-3.7533,0;7.4308,-3.0183,0;6.4308,-3.0127,0;4.3394,-1.0059,0;9.1096,-1.7739,0;-1.2998,1.2518,0;3.0322,-1.7544,0;
Duplicates	ChEBI31923
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31923.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31923.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31923.sdf