CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18362_p0 (6989)

Formula C₂₃H₃₀N₂O₅

MW 414.5

InChIKey ZDKMPOJNYNVYLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.0734

PSA 82.47

MR 118.684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.11184

PM7_Total_Energy_ev -5077.12361

PM7_Electronic_Energy_ev -50062.81076

PM7_Dipole_Debye 3.77354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev 0.318

PM7_COSMO_Area_square_ang 377.56

PM7_COSMO_Volue_cubic_ang 497.64

PM7_Electron_Affinity_ev -0.318

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -3.896

PM7_Electronigativity_ev 3.896

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 1.8009985761746559

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

SMILES c1cc(cc2c1C34CCN5C3C(C=CC5)(C(C(C4N2C)(C(=O)OC)O)O)CC)OC

Canonical_SMILES COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)O)(CC)C=CC2

InChI 1/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3

InChI_3D 1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1

AuxInfo 1/0/N:19,20,21,22,23,7,2,1,8,11,10,12,3,6,4,5,13,14,15,9,17,16,18,24,25,27,26,28,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s7;;s11;;;;s4s11s13s14;s8s13s15;s9s14s15;;;;;s17s19;s5s14s20;s10s12s13;d9;s15;s18;s6s21;s9s22;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;s22;s23;s23;s27;s28;/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;-.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;.0524,-6.1794,0;.1472,-5.2775,0;.413,.9107,0;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;.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;-.1223,-6.6479,0;.639,-5.3681,0;

Duplicates ChEBI18362_p0;ChEBI181738_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18362_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18362_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18362_p0.sdf

Formula	C₂₃H₃₀N₂O₅
MW	414.5
InChIKey	ZDKMPOJNYNVYLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.0734
PSA	82.47
MR	118.684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.11184
PM7_Total_Energy_ev	-5077.12361
PM7_Electronic_Energy_ev	-50062.81076
PM7_Dipole_Debye	3.77354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	0.318
PM7_COSMO_Area_square_ang	377.56
PM7_COSMO_Volue_cubic_ang	497.64
PM7_Electron_Affinity_ev	-0.318
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-3.896
PM7_Electronigativity_ev	3.896
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	1.8009985761746559
OPENEYE_Name	methyl (1~{R},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES	c1cc(cc2c1C34CCN5C3C(C=CC5)(C(C(C4N2C)(C(=O)OC)O)O)CC)OC
Canonical_SMILES	COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)O)(CC)C=CC2
InChI	1/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3
InChI_3D	1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1
AuxInfo	1/0/N:19,20,21,22,23,7,2,1,8,11,10,12,3,6,4,5,13,14,15,9,17,16,18,24,25,27,26,28,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s7;;s11;;;;s4s11s13s14;s8s13s15;s9s14s15;;;;;s17s19;s5s14s20;s10s12s13;d9;s15;s18;s6s21;s9s22;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;s22;s23;s23;s27;s28;/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;-.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;.0524,-6.1794,0;.1472,-5.2775,0;.413,.9107,0;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;.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;-.1223,-6.6479,0;.639,-5.3681,0;
Duplicates	ChEBI18362_p0;ChEBI181738_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18362_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18362_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18362_p0.sdf