CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31929_p0 (9912)

Formula C₂₆H₂₈N₂O₅

MW 448.52

InChIKey MNZZTIOCKJEHEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.4769

PSA 71.47

MR 129.798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.1585

PM7_Total_Energy_ev -5418.61561

PM7_Electronic_Energy_ev -49973.52936

PM7_Dipole_Debye 3.42335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 439.38

PM7_COSMO_Volue_cubic_ang 526.81

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.185909278650378

OPENEYE_Name (1~{S},12~{S},13~{S},16~{S},18~{S})-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-tetraen-14-one

SMILES c1cc(ccc1CCN2Cc3cc4c(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)Cc1c3cc2OCOc2c1

InChI 1/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3

InChI_3D 1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,4,13,25,14,26,5,17,6,16,18,9,7,12,19,8,10,11,21,20,15,22,27,28,32,29,33,30,31/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;d13;;s7;;;s13s17;s15;s17;s8s14s20s21;;;s9;s25;s15s21s23;s16s20s26;d15;s10s18;s11s18;s12;s19s24;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/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;1.8171,-3.191,0;-.866,-3.5,0;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;2.4049,-4,0;0,-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;-1.037,-3.0302,0;-1.3584,-3.5868,0;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 ChEBI31929_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p0.sdf

Formula	C₂₆H₂₈N₂O₅
MW	448.52
InChIKey	MNZZTIOCKJEHEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.4769
PSA	71.47
MR	129.798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.1585
PM7_Total_Energy_ev	-5418.61561
PM7_Electronic_Energy_ev	-49973.52936
PM7_Dipole_Debye	3.42335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	439.38
PM7_COSMO_Volue_cubic_ang	526.81
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.185909278650378
OPENEYE_Name	(1~{S},12~{S},13~{S},16~{S},18~{S})-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-tetraen-14-one
SMILES	c1cc(ccc1CCN2Cc3cc4c(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)Cc1c3cc2OCOc2c1
InChI	1/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3
InChI_3D	1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,4,13,25,14,26,5,17,6,16,18,9,7,12,19,8,10,11,21,20,15,22,27,28,32,29,33,30,31/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;d13;;s7;;;s13s17;s15;s17;s8s14s20s21;;;s9;s25;s15s21s23;s16s20s26;d15;s10s18;s11s18;s12;s19s24;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/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;1.8171,-3.191,0;-.866,-3.5,0;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;2.4049,-4,0;0,-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;-1.037,-3.0302,0;-1.3584,-3.5868,0;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	ChEBI31929_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p0.sdf