CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31877_s0 (9862)

Formula C₂₀H₂₄N₂O₇

MW 404.42

InChIKey WNBVGSNESTZACV-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.94

logP 1.9818

PSA 159.35

MR 105.244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.19447

PM7_Total_Energy_ev -5220.46363

PM7_Electronic_Energy_ev -44421.23363

PM7_Dipole_Debye 7.72882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 380.29

PM7_COSMO_Volue_cubic_ang 469.64

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 3.0959531899291126

OPENEYE_Name ~{N}-[(5~{S})-5-[(2,3-dihydroxybenzoyl)amino]-6-hydroxy-hexyl]-2,3-dihydroxy-benzamide

SMILES c1cc(c(c(c1)O)O)C(=O)NCCCCC(CO)NC(=O)c2cccc(c2O)O

Canonical_SMILES OC[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O

InChI 1/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/f/h21-22H

InChI_3D 1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/t12-/m0/s1

AuxInfo 1/1/N:15,16,1,2,17,3,4,5,6,18,19,20,7,8,9,10,11,12,13,14,21,22,29,25,26,27,28,23,24/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;s15;s15;s16;;s17s19;s13s18;s14s20;d13;d14;s9;s10;s11;s12;s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;-8.9216,.5118,0;-.8675,.4975,0;-8.4242,1.3793,0;.8675,.4975,0;-9.9216,.503,0;-.8675,1.5027,0;-8.9319,2.2469,0;.8675,1.5027,0;-10.4293,1.3705,0;0,2.0104,0;-9.9371,2.2469,0;-1.735,2.0001,0;-8.4345,3.1144,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.8045,4.4822,0;-6.937,3.9848,0;-2.5995,1.4976,0;-7.4345,3.1173,0;-1.7379,3.0001,0;-8.937,3.9789,0;1.735,2.0001,0;-11.4293,1.3617,0;0,3.0104,0;-10.4422,3.1099,0;-8.672,4.9797,0;0,-.5,0;-8.669,.0802,0;-1.3001,.2469,0;-7.9242,1.3815,0;1.3001,.2469,0;-10.1684,.0681,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-7.5558,4.916,0;-8.0532,4.0485,0;-6.6883,4.4186,0;-2.5981,.9976,0;-7.1832,2.685,0;1.7365,2.5001,0;-11.6831,1.7924,0;-.433,3.2604,0;-10.1947,3.5444,0;-8.6735,5.4797,0;

Duplicates ChEBI31877_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31877_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31877_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31877_s0.sdf

Formula	C₂₀H₂₄N₂O₇
MW	404.42
InChIKey	WNBVGSNESTZACV-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.94
logP	1.9818
PSA	159.35
MR	105.244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.19447
PM7_Total_Energy_ev	-5220.46363
PM7_Electronic_Energy_ev	-44421.23363
PM7_Dipole_Debye	7.72882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	380.29
PM7_COSMO_Volue_cubic_ang	469.64
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	3.0959531899291126
OPENEYE_Name	~{N}-[(5~{S})-5-[(2,3-dihydroxybenzoyl)amino]-6-hydroxy-hexyl]-2,3-dihydroxy-benzamide
SMILES	c1cc(c(c(c1)O)O)C(=O)NCCCCC(CO)NC(=O)c2cccc(c2O)O
Canonical_SMILES	OC[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O
InChI	1/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/f/h21-22H
InChI_3D	1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/t12-/m0/s1
AuxInfo	1/1/N:15,16,1,2,17,3,4,5,6,18,19,20,7,8,9,10,11,12,13,14,21,22,29,25,26,27,28,23,24/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;s15;s15;s16;;s17s19;s13s18;s14s20;d13;d14;s9;s10;s11;s12;s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;-8.9216,.5118,0;-.8675,.4975,0;-8.4242,1.3793,0;.8675,.4975,0;-9.9216,.503,0;-.8675,1.5027,0;-8.9319,2.2469,0;.8675,1.5027,0;-10.4293,1.3705,0;0,2.0104,0;-9.9371,2.2469,0;-1.735,2.0001,0;-8.4345,3.1144,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.8045,4.4822,0;-6.937,3.9848,0;-2.5995,1.4976,0;-7.4345,3.1173,0;-1.7379,3.0001,0;-8.937,3.9789,0;1.735,2.0001,0;-11.4293,1.3617,0;0,3.0104,0;-10.4422,3.1099,0;-8.672,4.9797,0;0,-.5,0;-8.669,.0802,0;-1.3001,.2469,0;-7.9242,1.3815,0;1.3001,.2469,0;-10.1684,.0681,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-7.5558,4.916,0;-8.0532,4.0485,0;-6.6883,4.4186,0;-2.5981,.9976,0;-7.1832,2.685,0;1.7365,2.5001,0;-11.6831,1.7924,0;-.433,3.2604,0;-10.1947,3.5444,0;-8.6735,5.4797,0;
Duplicates	ChEBI31877_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31877_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31877_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31877_s0.sdf