CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7480_p7 (3334)

Formula C₂₃H₂₇NO₈

MW 445.47

InChIKey DEXMFYZAHXMZNM-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 1.2517

PSA 104.96

MR 117.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.37431

PM7_Total_Energy_ev -5735.2279

PM7_Electronic_Energy_ev -51660.71802

PM7_Dipole_Debye 7.24684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 418.12

PM7_COSMO_Volue_cubic_ang 518.97

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.3211309297912712

OPENEYE_Name 6-[2-[6-[2-(dimethylammonio)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-benzoate

SMILES c1cc(c(c(c1C(=O)Cc2c(cc3c(c2OC)OCO3)CC[NH+](C)C)C(=O)[O-])OC)OC

Canonical_SMILES COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CC[NH+](C)C)cc2c1OCO2

InChI 1/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)/f/h24H

InChI_3D 1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)/p+1

AuxInfo 1/1/N:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,26,29,30,32,31,27,28/E:(1,2)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3;s6;s3;d8;s2;s5d10;d7s9;s4;s5;;;;;;;s7s13;s6;s22;s16s17s23;d13;d14;s8s15;s9s15;s14;s10s18;s11s19;s12s20;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-.8632,-3.5083,0;-.8575,-4.5083,0;.868,.5079,0;-1.7292,-3.0082,0;-2.5983,-3.5133,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7266,-5.0134,0;-2.6014,-4.5184,0;.868,-1.5037,0;-1.7306,-2.0082,0;-3.4643,-3.0132,0;3.2858,-.5036,0;-2.7556,2.733,0;-4.1205,2.363,0;-.8518,-6.5083,0;-3.4631,-6.0209,0;1.7328,-3.7542,0;-.8653,-1.507,0;-1.5181,.8706,0;-2.3856,1.3681,0;-3.253,1.8655,0;-2.5974,-1.5094,0;-3.4642,-2.0132,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3304,-3.5131,0;-1.7208,-6.0134,0;-3.466,-5.0209,0;.867,-3.2537,0;-.4309,-3.2571,0;-.4234,-4.7564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3218,2.4843,0;-3.1893,2.9818,0;-2.5068,3.1668,0;-3.8718,2.7968,0;-4.3693,1.9293,0;-4.5543,2.6118,0;-1.0993,-6.9428,0;-.6044,-6.0739,0;-.4174,-6.7558,0;-2.9631,-6.0195,0;-3.9631,-6.0223,0;-3.4617,-6.5209,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.2693,1.3043,0;-1.7668,.4368,0;-2.1368,1.8018,0;-2.6343,.9343,0;-3.5018,1.4318,0;

Duplicates ChEBI7480_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p7.sdf

Formula	C₂₃H₂₇NO₈
MW	445.47
InChIKey	DEXMFYZAHXMZNM-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	1.2517
PSA	104.96
MR	117.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.37431
PM7_Total_Energy_ev	-5735.2279
PM7_Electronic_Energy_ev	-51660.71802
PM7_Dipole_Debye	7.24684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	418.12
PM7_COSMO_Volue_cubic_ang	518.97
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.3211309297912712
OPENEYE_Name	6-[2-[6-[2-(dimethylammonio)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-benzoate
SMILES	c1cc(c(c(c1C(=O)Cc2c(cc3c(c2OC)OCO3)CC[NH+](C)C)C(=O)[O-])OC)OC
Canonical_SMILES	COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CC[NH+](C)C)cc2c1OCO2
InChI	1/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)/f/h24H
InChI_3D	1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)/p+1
AuxInfo	1/1/N:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,26,29,30,32,31,27,28/E:(1,2)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3;s6;s3;d8;s2;s5d10;d7s9;s4;s5;;;;;;;s7s13;s6;s22;s16s17s23;d13;d14;s8s15;s9s15;s14;s10s18;s11s19;s12s20;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-.8632,-3.5083,0;-.8575,-4.5083,0;.868,.5079,0;-1.7292,-3.0082,0;-2.5983,-3.5133,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7266,-5.0134,0;-2.6014,-4.5184,0;.868,-1.5037,0;-1.7306,-2.0082,0;-3.4643,-3.0132,0;3.2858,-.5036,0;-2.7556,2.733,0;-4.1205,2.363,0;-.8518,-6.5083,0;-3.4631,-6.0209,0;1.7328,-3.7542,0;-.8653,-1.507,0;-1.5181,.8706,0;-2.3856,1.3681,0;-3.253,1.8655,0;-2.5974,-1.5094,0;-3.4642,-2.0132,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3304,-3.5131,0;-1.7208,-6.0134,0;-3.466,-5.0209,0;.867,-3.2537,0;-.4309,-3.2571,0;-.4234,-4.7564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3218,2.4843,0;-3.1893,2.9818,0;-2.5068,3.1668,0;-3.8718,2.7968,0;-4.3693,1.9293,0;-4.5543,2.6118,0;-1.0993,-6.9428,0;-.6044,-6.0739,0;-.4174,-6.7558,0;-2.9631,-6.0195,0;-3.9631,-6.0223,0;-3.4617,-6.5209,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.2693,1.3043,0;-1.7668,.4368,0;-2.1368,1.8018,0;-2.6343,.9343,0;-3.5018,1.4318,0;
Duplicates	ChEBI7480_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p7.sdf