CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10019_p0 (4596)

Formula C₂₂H₂₄N₂O₄

MW 380.44

InChIKey ZMTYENXGROJCEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.6177

PSA 70.08

MR 110.199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.45371

PM7_Total_Energy_ev -4578.83615

PM7_Electronic_Energy_ev -42588.22271

PM7_Dipole_Debye 8.51761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 331.03

PM7_COSMO_Volue_cubic_ang 428.11

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.132481773015683

OPENEYE_Name (1~{S},4~{R},10~{S},22~{R},23~{R},24~{S})-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.0^{1,24}.0^{6,22}.0^{10,23}.0^{14,19}]tetracosa-6,14(19),15,17-tetraene-12,20-dione

SMILES c1cc2c(c(c1)O)N3C(=O)CC4C5C3C26C(=O)CC5C(=CCO4)CN(CC6)C

Canonical_SMILES CN1CC[C@@]23C(=O)C[C@H]4C(=CCO[C@@H]5[C@H]4[C@@H]2N(c2c3cccc2O)C(=O)C5)C1

InChI 1/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3

InChI_3D 1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1

AuxInfo 1/0/N:22,1,2,3,7,15,16,11,13,14,12,8,17,4,6,20,9,10,18,5,19,21,24,23,28,25,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;;;s7;s8;s9;s10;;s15;s8s13;s17;s18;s14s18;s4s9s15s19;;s5s10s19;s12s16s22;d9;d10;s11s20;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s28;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;.1703,6.47,0;-.4763,5.7072,0;-1.6984,3.4895,0;2.2226,3.0898,0;1.1698,6.4401,0;-1.255,6.3346,0;-1.5051,2.5084,0;2.3271,4.0844,0;-3.1619,4.6686,0;-3.0079,5.6567,0;-.2831,4.7261,0;.6045,4.2654,0;-3.3978,3.1548,0;1.5181,4.6722,0;-2.6447,3.8127,0;-2.886,7.9468,0;1.309,2.6831,0;-2.2548,6.3146,0;-.9453,4.1475,0;3.0316,2.5021,0;1.7697,5.64,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.0331,6.9268,0;1.0732,6.9307,0;1.6266,6.6435,0;-1.4079,6.8106,0;-.8428,6.6176,0;-1.0388,2.6887,0;-1.2465,2.0804,0;2.5463,4.5338,0;2.8077,3.9465,0;-3.4977,4.2982,0;-3.6131,4.8841,0;-3.5033,5.5888,0;-3.2151,6.1118,0;.117,5.026,0;.1832,3.9962,0;-3.8066,2.867,0;1.1367,4.9955,0;-3.3524,7.7665,0;-2.4197,8.1272,0;-3.0664,8.4132,0;2.75,1.299,0;

Duplicates ChEBI10019_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p0.sdf

Formula	C₂₂H₂₄N₂O₄
MW	380.44
InChIKey	ZMTYENXGROJCEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.6177
PSA	70.08
MR	110.199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.45371
PM7_Total_Energy_ev	-4578.83615
PM7_Electronic_Energy_ev	-42588.22271
PM7_Dipole_Debye	8.51761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	331.03
PM7_COSMO_Volue_cubic_ang	428.11
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.132481773015683
OPENEYE_Name	(1~{S},4~{R},10~{S},22~{R},23~{R},24~{S})-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.0^{1,24}.0^{6,22}.0^{10,23}.0^{14,19}]tetracosa-6,14(19),15,17-tetraene-12,20-dione
SMILES	c1cc2c(c(c1)O)N3C(=O)CC4C5C3C26C(=O)CC5C(=CCO4)CN(CC6)C
Canonical_SMILES	CN1CC[C@@]23C(=O)C[C@H]4C(=CCO[C@@H]5[C@H]4[C@@H]2N(c2c3cccc2O)C(=O)C5)C1
InChI	1/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3
InChI_3D	1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1
AuxInfo	1/0/N:22,1,2,3,7,15,16,11,13,14,12,8,17,4,6,20,9,10,18,5,19,21,24,23,28,25,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;;;s7;s8;s9;s10;;s15;s8s13;s17;s18;s14s18;s4s9s15s19;;s5s10s19;s12s16s22;d9;d10;s11s20;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s28;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;.1703,6.47,0;-.4763,5.7072,0;-1.6984,3.4895,0;2.2226,3.0898,0;1.1698,6.4401,0;-1.255,6.3346,0;-1.5051,2.5084,0;2.3271,4.0844,0;-3.1619,4.6686,0;-3.0079,5.6567,0;-.2831,4.7261,0;.6045,4.2654,0;-3.3978,3.1548,0;1.5181,4.6722,0;-2.6447,3.8127,0;-2.886,7.9468,0;1.309,2.6831,0;-2.2548,6.3146,0;-.9453,4.1475,0;3.0316,2.5021,0;1.7697,5.64,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.0331,6.9268,0;1.0732,6.9307,0;1.6266,6.6435,0;-1.4079,6.8106,0;-.8428,6.6176,0;-1.0388,2.6887,0;-1.2465,2.0804,0;2.5463,4.5338,0;2.8077,3.9465,0;-3.4977,4.2982,0;-3.6131,4.8841,0;-3.5033,5.5888,0;-3.2151,6.1118,0;.117,5.026,0;.1832,3.9962,0;-3.8066,2.867,0;1.1367,4.9955,0;-3.3524,7.7665,0;-2.4197,8.1272,0;-3.0664,8.4132,0;2.75,1.299,0;
Duplicates	ChEBI10019_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p0.sdf