CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16380_p7 (5605)

Formula C₂₅H₃₃N₂O₆

MW 457.55

InChIKey CXBGOBGJHGGWIE-ZYSLRSMWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.8584

PSA 89.74

MR 129.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.00563

PM7_Total_Energy_ev -5653.48262

PM7_Electronic_Energy_ev -59044.72375

PM7_Dipole_Debye 7.24852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.013

PM7_LUMO_Energy_ev -2.935

PM7_COSMO_Area_square_ang 404.21

PM7_COSMO_Volue_cubic_ang 544.67

PM7_Electron_Affinity_ev 2.935

PM7_Ionization_Energy_ev 11.013

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -6.974

PM7_Electronigativity_ev 6.974

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 6.020880911116613

OPENEYE_Name methyl (1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

SMILES c1cc(cc2c1C34CC[NH+]5C3C(C=CC5)(C(C(C4N2C)(C(=O)OC)O)OC(=O)C)CC)OC

Canonical_SMILES COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CC[N@@H+]3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3

InChI 1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/fC25H33N2O6/h27H/q+1

InChI_3D 1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1

AuxInfo 1/1/N:21,20,22,23,24,25,7,2,1,8,12,11,13,3,10,6,4,5,14,15,16,9,18,17,19,26,27,29,28,30,31,32,33/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;;s7;;s12;;;;s4s12s14s15;s8s14s16;s9s15s16;s10;;;;;s18s21;s5s15s22;s11s13s14;d9;d10;s19;s6s23;s9s24;s10s16;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s27;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;;-3.669,-4.3204,0;-2.8021,-4.8268,0;.7982,-4.168,0;1.0385,-6.0133,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;2.281,-3.0462,0;-.1693,1.7238,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;.413,.9107,0;1.436,-4.9382,0;.0524,-6.1794,0;-1.9199,-1.0708,0;-1.2955,.3064,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.2111,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;2.3902,-2.5583,0;2.1718,-3.5342,0;2.7689,-3.1554,0;.2372,2.0149,0;-.4604,2.1303,0;-.5758,1.4326,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;.639,-5.3681,0;-2.7936,-3.3076,0;

Duplicates ChEBI16380_p7;ChEBI57753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16380_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16380_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16380_p7.sdf

Formula	C₂₅H₃₃N₂O₆
MW	457.55
InChIKey	CXBGOBGJHGGWIE-ZYSLRSMWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.8584
PSA	89.74
MR	129.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.00563
PM7_Total_Energy_ev	-5653.48262
PM7_Electronic_Energy_ev	-59044.72375
PM7_Dipole_Debye	7.24852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.013
PM7_LUMO_Energy_ev	-2.935
PM7_COSMO_Area_square_ang	404.21
PM7_COSMO_Volue_cubic_ang	544.67
PM7_Electron_Affinity_ev	2.935
PM7_Ionization_Energy_ev	11.013
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-6.974
PM7_Electronigativity_ev	6.974
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	6.020880911116613
OPENEYE_Name	methyl (1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES	c1cc(cc2c1C34CC[NH+]5C3C(C=CC5)(C(C(C4N2C)(C(=O)OC)O)OC(=O)C)CC)OC
Canonical_SMILES	COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CC[N@@H+]3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3
InChI	1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/fC25H33N2O6/h27H/q+1
InChI_3D	1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1
AuxInfo	1/1/N:21,20,22,23,24,25,7,2,1,8,12,11,13,3,10,6,4,5,14,15,16,9,18,17,19,26,27,29,28,30,31,32,33/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;;s7;;s12;;;;s4s12s14s15;s8s14s16;s9s15s16;s10;;;;;s18s21;s5s15s22;s11s13s14;d9;d10;s19;s6s23;s9s24;s10s16;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s27;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;;-3.669,-4.3204,0;-2.8021,-4.8268,0;.7982,-4.168,0;1.0385,-6.0133,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;2.281,-3.0462,0;-.1693,1.7238,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;.413,.9107,0;1.436,-4.9382,0;.0524,-6.1794,0;-1.9199,-1.0708,0;-1.2955,.3064,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.2111,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;2.3902,-2.5583,0;2.1718,-3.5342,0;2.7689,-3.1554,0;.2372,2.0149,0;-.4604,2.1303,0;-.5758,1.4326,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;.639,-5.3681,0;-2.7936,-3.3076,0;
Duplicates	ChEBI16380_p7;ChEBI57753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16380_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16380_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16380_p7.sdf