CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31019 (9055)

Formula C₂₆H₂₆N₂O₆

MW 462.5

InChIKey SWPVBBHHDCMHLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.1171

PSA 88.54

MR 130.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.93403

PM7_Total_Energy_ev -5687.22278

PM7_Electronic_Energy_ev -52200.27755

PM7_Dipole_Debye 7.48061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 442.19

PM7_COSMO_Volue_cubic_ang 535.59

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.757826044938391

OPENEYE_Name (1~{S},13~{S},16~{S},18~{R})-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,19-tetraene-11,14-dione

SMILES c1cc(ccc1CCN2C(=O)c3cc4c(cc3C56C2C(=O)N(C5CC(C=C6)OC)C)OCO4)O

Canonical_SMILES CO[C@H]1C=C[C@]23[C@H](C1)N(C)C(=O)[C@H]2N(CCc1ccc(cc1)O)C(=O)c1c3cc2OCOc2c1

InChI 1/C26H26N2O6/c1-27-22-11-17(32-2)7-9-26(22)19-13-21-20(33-14-34-21)12-18(19)24(30)28(23(26)25(27)31)10-8-15-3-5-16(29)6-4-15/h3-7,9,12-13,17,22-23,29H,8,10-11,14H2,1-2H3

InChI_3D 1S/C26H26N2O6/c1-27-22-11-17(32-2)7-9-26(22)19-13-21-20(33-14-34-21)12-18(19)24(30)28(23(26)25(27)31)10-8-15-3-5-16(29)6-4-15/h3-7,9,12-13,17,22-23,29H,8,10-11,14H2,1-2H3/t17-,22-,23+,26-/m0/s1

AuxInfo 1/0/N:23,24,1,2,3,4,13,25,14,26,17,5,6,18,9,12,19,7,8,10,11,21,20,15,16,22,28,27,33,29,30,34,31,32/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;d13;s7;;;;s13s17;s16;s17;s8s14s20s21;;;s9;s25;s15s20s26;s16s21s23;d15;d16;s10s18;s11s18;s12;s19s24;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.732,-5,0;0,-6,0;-.866,-4.5,0;0,-5,0;;-1.732,-6,0;-.866,-6.5,0;0,2.0104,0;.3308,-6.1473,0;.1229,-5.1691,0;-.866,-3.5,0;1.8171,-3.191,0;2.025,-5.7872,0;-2.0685,-7.5827,0;1.2819,-6.4563,0;.866,-3.5,0;1.8171,-4.809,0;.866,-4.5,0;3.4049,-4,0;.3429,-8.2222,0;0,-1,0;0,-2,0;0,-3,0;2.4049,-4,0;-1.7321,-3,0;2.1261,-2.2399,0;-2.4752,-6.6691,0;-1.0739,-7.4781,0;0,3.0104,0;.8124,-7.3392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-4.75,0;.433,-6.25,0;-.0408,-6.4818,0;-.3526,-5.0146,0;2.29,-6.2112,0;2.4886,-5.5999,0;-2.544,-7.7372,0;-1.9645,-8.0717,0;1.6759,-6.7641,0;.9183,-3.0027,0;1.4455,-5.1436,0;3.4049,-4.5,0;3.4049,-3.5,0;3.9049,-4,0;-.0986,-7.9875,0;.7844,-8.4569,0;.1082,-8.6637,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;

Duplicates ChEBI31019

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31019.sdf

Formula	C₂₆H₂₆N₂O₆
MW	462.5
InChIKey	SWPVBBHHDCMHLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.1171
PSA	88.54
MR	130.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.93403
PM7_Total_Energy_ev	-5687.22278
PM7_Electronic_Energy_ev	-52200.27755
PM7_Dipole_Debye	7.48061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	442.19
PM7_COSMO_Volue_cubic_ang	535.59
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.757826044938391
OPENEYE_Name	(1~{S},13~{S},16~{S},18~{R})-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,19-tetraene-11,14-dione
SMILES	c1cc(ccc1CCN2C(=O)c3cc4c(cc3C56C2C(=O)N(C5CC(C=C6)OC)C)OCO4)O
Canonical_SMILES	CO[C@H]1C=C[C@]23[C@H](C1)N(C)C(=O)[C@H]2N(CCc1ccc(cc1)O)C(=O)c1c3cc2OCOc2c1
InChI	1/C26H26N2O6/c1-27-22-11-17(32-2)7-9-26(22)19-13-21-20(33-14-34-21)12-18(19)24(30)28(23(26)25(27)31)10-8-15-3-5-16(29)6-4-15/h3-7,9,12-13,17,22-23,29H,8,10-11,14H2,1-2H3
InChI_3D	1S/C26H26N2O6/c1-27-22-11-17(32-2)7-9-26(22)19-13-21-20(33-14-34-21)12-18(19)24(30)28(23(26)25(27)31)10-8-15-3-5-16(29)6-4-15/h3-7,9,12-13,17,22-23,29H,8,10-11,14H2,1-2H3/t17-,22-,23+,26-/m0/s1
AuxInfo	1/0/N:23,24,1,2,3,4,13,25,14,26,17,5,6,18,9,12,19,7,8,10,11,21,20,15,16,22,28,27,33,29,30,34,31,32/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;d13;s7;;;;s13s17;s16;s17;s8s14s20s21;;;s9;s25;s15s20s26;s16s21s23;d15;d16;s10s18;s11s18;s12;s19s24;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.732,-5,0;0,-6,0;-.866,-4.5,0;0,-5,0;;-1.732,-6,0;-.866,-6.5,0;0,2.0104,0;.3308,-6.1473,0;.1229,-5.1691,0;-.866,-3.5,0;1.8171,-3.191,0;2.025,-5.7872,0;-2.0685,-7.5827,0;1.2819,-6.4563,0;.866,-3.5,0;1.8171,-4.809,0;.866,-4.5,0;3.4049,-4,0;.3429,-8.2222,0;0,-1,0;0,-2,0;0,-3,0;2.4049,-4,0;-1.7321,-3,0;2.1261,-2.2399,0;-2.4752,-6.6691,0;-1.0739,-7.4781,0;0,3.0104,0;.8124,-7.3392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-4.75,0;.433,-6.25,0;-.0408,-6.4818,0;-.3526,-5.0146,0;2.29,-6.2112,0;2.4886,-5.5999,0;-2.544,-7.7372,0;-1.9645,-8.0717,0;1.6759,-6.7641,0;.9183,-3.0027,0;1.4455,-5.1436,0;3.4049,-4.5,0;3.4049,-3.5,0;3.9049,-4,0;-.0986,-7.9875,0;.7844,-8.4569,0;.1082,-8.6637,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;
Duplicates	ChEBI31019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31019.sdf