CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10019_p7 (4597)

Formula C₂₂H₂₅N₂O₄

MW 381.45

InChIKey ZMTYENXGROJCEA-SEPKIQQGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.8319

PSA 71.28

MR 111.162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.49074

PM7_Total_Energy_ev -4585.62645

PM7_Electronic_Energy_ev -43133.18141

PM7_Dipole_Debye 13.7758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev -3.902

PM7_COSMO_Area_square_ang 335.07

PM7_COSMO_Volue_cubic_ang 432.41

PM7_Electron_Affinity_ev 3.902

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -7.4005

PM7_Electronigativity_ev 7.4005

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 7.827268865227955

OPENEYE_Name (1~{S},4~{R},10~{S},22~{R},23~{R},24~{S})-15-hydroxy-4-methyl-9-oxa-13-aza-4-azoniahexacyclo[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)C[NH+](CC6)C

Canonical_SMILES C[N@@H+]1CC[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/p+1/fC22H25N2O4/h23H/q+1

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/p+1/t13-,16-,19-,21-,22+/m0/s1

AuxInfo 1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.7865,8.0008,0;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;-2.2682,8.1346,0;-1.3047,7.867,0;-1.6526,8.4826,0;2.75,1.299,0;-2.678,6.581,0;

Duplicates ChEBI10019_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p7.sdf

Formula	C₂₂H₂₅N₂O₄
MW	381.45
InChIKey	ZMTYENXGROJCEA-SEPKIQQGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.8319
PSA	71.28
MR	111.162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.49074
PM7_Total_Energy_ev	-4585.62645
PM7_Electronic_Energy_ev	-43133.18141
PM7_Dipole_Debye	13.7758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	-3.902
PM7_COSMO_Area_square_ang	335.07
PM7_COSMO_Volue_cubic_ang	432.41
PM7_Electron_Affinity_ev	3.902
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-7.4005
PM7_Electronigativity_ev	7.4005
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	7.827268865227955
OPENEYE_Name	(1~{S},4~{R},10~{S},22~{R},23~{R},24~{S})-15-hydroxy-4-methyl-9-oxa-13-aza-4-azoniahexacyclo[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)C[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CC[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/p+1/fC22H25N2O4/h23H/q+1
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/p+1/t13-,16-,19-,21-,22+/m0/s1
AuxInfo	1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.7865,8.0008,0;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;-2.2682,8.1346,0;-1.3047,7.867,0;-1.6526,8.4826,0;2.75,1.299,0;-2.678,6.581,0;
Duplicates	ChEBI10019_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10019_p7.sdf