CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16147_p7 (5423)

Formula C₂₂H₂₉N₂O₅

MW 401.48

InChIKey MNCVVTFLNVITRD-IFUZCKHMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.9846

PSA 94.67

MR 115.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.63633

PM7_Total_Energy_ev -4935.69179

PM7_Electronic_Energy_ev -48200.20896

PM7_Dipole_Debye 6.9282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.281

PM7_LUMO_Energy_ev -3.045

PM7_COSMO_Area_square_ang 357.97

PM7_COSMO_Volue_cubic_ang 476.2

PM7_Electron_Affinity_ev 3.045

PM7_Ionization_Energy_ev 11.281

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -7.163

PM7_Electronigativity_ev 7.163

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 6.2297922535211265

OPENEYE_Name methyl (1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-12-ethyl-5,10,11-trihydroxy-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)O)CC)O

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

InChI 1/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/fC22H29N2O5/h24H/q+1

InChI_3D 1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,7,2,1,8,11,10,12,3,6,4,5,13,14,15,9,17,16,18,23,24,26,27,25,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s7;;s11;;;;s4s11s13s14;s8s13s15;s9s14s15;;;;s17s19;s5s14s20;s10s12s13;d9;s6;s15;s18;s9s21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s28;s24;/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;-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;-1.9387,-7.0752,0;2.281,-3.0462,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.1463,-3.2306,0;.413,.9107,0;.0524,-6.1794,0;.1472,-5.2775,0;1.436,-4.9382,0;-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;-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;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;.1218,1.3173,0;-.1223,-6.6479,0;.639,-5.3681,0;-2.7936,-3.3076,0;

Duplicates ChEBI16147_p7;ChEBI57657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16147_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16147_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16147_p7.sdf

Formula	C₂₂H₂₉N₂O₅
MW	401.48
InChIKey	MNCVVTFLNVITRD-IFUZCKHMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.9846
PSA	94.67
MR	115.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.63633
PM7_Total_Energy_ev	-4935.69179
PM7_Electronic_Energy_ev	-48200.20896
PM7_Dipole_Debye	6.9282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.281
PM7_LUMO_Energy_ev	-3.045
PM7_COSMO_Area_square_ang	357.97
PM7_COSMO_Volue_cubic_ang	476.2
PM7_Electron_Affinity_ev	3.045
PM7_Ionization_Energy_ev	11.281
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-7.163
PM7_Electronigativity_ev	7.163
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	6.2297922535211265
OPENEYE_Name	methyl (1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-12-ethyl-5,10,11-trihydroxy-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)O)CC)O
Canonical_SMILES	COC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CC[N@@H+]3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)O)CC3
InChI	1/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/fC22H29N2O5/h24H/q+1
InChI_3D	1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,7,2,1,8,11,10,12,3,6,4,5,13,14,15,9,17,16,18,23,24,26,27,25,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s7;;s11;;;;s4s11s13s14;s8s13s15;s9s14s15;;;;s17s19;s5s14s20;s10s12s13;d9;s6;s15;s18;s9s21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s28;s24;/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;-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;-1.9387,-7.0752,0;2.281,-3.0462,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.1463,-3.2306,0;.413,.9107,0;.0524,-6.1794,0;.1472,-5.2775,0;1.436,-4.9382,0;-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;-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;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;.1218,1.3173,0;-.1223,-6.6479,0;.639,-5.3681,0;-2.7936,-3.3076,0;
Duplicates	ChEBI16147_p7;ChEBI57657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16147_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16147_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16147_p7.sdf