CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31395 (9376)

Formula C₂₁H₁₈ClNO₆

MW 415.83

InChIKey GQENLIMEQYDTDJ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

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 1.78

logP 4.3972

PSA 120

MR 111.497

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.02306

PM7_Total_Energy_ev -5046.40735

PM7_Electronic_Energy_ev -38825.19018

PM7_Dipole_Debye 7.63169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 412.85

PM7_COSMO_Volue_cubic_ang 459.78

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.3856680823680825

OPENEYE_Name ~{N}-(8-chloro-4,7-dihydroxy-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)Cl)O

Canonical_SMILES CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2Cl)O)C

InChI 1/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)

AuxInfo 1/1/N:19,20,16,21,2,1,4,3,5,18,8,7,6,10,11,12,14,13,9,17,15,29,22,26,27,28,24,23,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;d6;s4d8;s3;s9d11;s6;d13;s14;;s7;d16;s18;s18;s8s16;s14s17;d15;d17;s9s15;s10;s11;s13;s12;s1;s2;s3;s4;s5;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;/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;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;.868,1.5138,0;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;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;.8676,2.5138,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;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 ChEBI31395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31395.sdf

Formula	C₂₁H₁₈ClNO₆
MW	415.83
InChIKey	GQENLIMEQYDTDJ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
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	1.78
logP	4.3972
PSA	120
MR	111.497
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.02306
PM7_Total_Energy_ev	-5046.40735
PM7_Electronic_Energy_ev	-38825.19018
PM7_Dipole_Debye	7.63169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	412.85
PM7_COSMO_Volue_cubic_ang	459.78
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.3856680823680825
OPENEYE_Name	~{N}-(8-chloro-4,7-dihydroxy-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)Cl)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2Cl)O)C
InChI	1/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)
AuxInfo	1/1/N:19,20,16,21,2,1,4,3,5,18,8,7,6,10,11,12,14,13,9,17,15,29,22,26,27,28,24,23,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;d6;s4d8;s3;s9d11;s6;d13;s14;;s7;d16;s18;s18;s8s16;s14s17;d15;d17;s9s15;s10;s11;s13;s12;s1;s2;s3;s4;s5;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;/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;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;.868,1.5138,0;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;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;.8676,2.5138,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;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	ChEBI31395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31395.sdf