CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31929_p7 (9913)

Formula C₂₆H₂₉N₂O₅

MW 449.53

InChIKey MNZZTIOCKJEHEP-YFCXWVOPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.6911

PSA 72.67

MR 130.761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.98494

PM7_Total_Energy_ev -5425.97895

PM7_Electronic_Energy_ev -50542.20867

PM7_Dipole_Debye 2.51962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.548

PM7_LUMO_Energy_ev -3.46

PM7_COSMO_Area_square_ang 440.38

PM7_COSMO_Volue_cubic_ang 529.79

PM7_Electron_Affinity_ev 3.46

PM7_Ionization_Energy_ev 11.548

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -7.504

PM7_Electronigativity_ev 7.504

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 6.962168150346192

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

SMILES c1cc(ccc1CC[NH+]2Cc3cc4c(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]2[N@@H+](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/p+1/fC26H29N2O5/h28H/q+1

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/p+1/t19-,23+,24-,26+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0413,-5.6454,0;1.9284,-5.2981,0;.3008,-4.7057,0;1.2856,-4.5321,0;;.6015,-6.4115,0;1.5863,-6.2378,0;0,2.0104,0;2.2764,-5.1983,0;1.4884,-4.5827,0;1.5147,-1.9783,0;-.342,-3.9397,0;3.3428,-3.8334,0;1.3612,-7.8401,0;3.2036,-4.8237,0;.9848,-2.8264,0;2.5548,-3.2178,0;1.6276,-3.5924,0;3.2511,-1.5774,0;3.6194,-6.78,0;0,-1,0;0,-2,0;2.485,-2.2202,0;0,-3,0;1.1401,-1.0511,0;.4624,-7.4017,0;2.0558,-7.1208,0;0,3.0104,0;3.4115,-5.8019,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5337,-5.7323,0;2.4208,-5.2113,0;2.2068,-5.6935,0;1.0248,-4.77,0;-.775,-3.6897,0;-.6634,-4.3227,0;3.8183,-3.988,0;3.5775,-3.392,0;1.0962,-8.2641,0;1.7552,-8.1479,0;3.7033,-4.8063,0;.8138,-3.2962,0;2.4852,-3.7129,0;3.5725,-1.9605,0;2.9297,-1.1944,0;3.6341,-1.256,0;3.1304,-6.884,0;4.1085,-6.6761,0;3.7234,-7.2691,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;-.4924,-2.9132,0;

Duplicates ChEBI31929_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p7.sdf

Formula	C₂₆H₂₉N₂O₅
MW	449.53
InChIKey	MNZZTIOCKJEHEP-YFCXWVOPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.6911
PSA	72.67
MR	130.761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.98494
PM7_Total_Energy_ev	-5425.97895
PM7_Electronic_Energy_ev	-50542.20867
PM7_Dipole_Debye	2.51962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.548
PM7_LUMO_Energy_ev	-3.46
PM7_COSMO_Area_square_ang	440.38
PM7_COSMO_Volue_cubic_ang	529.79
PM7_Electron_Affinity_ev	3.46
PM7_Ionization_Energy_ev	11.548
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-7.504
PM7_Electronigativity_ev	7.504
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	6.962168150346192
OPENEYE_Name	(1~{S},12~{S},13~{S},16~{S},18~{S})-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-15-aza-12-azoniapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,19-tetraen-14-one
SMILES	c1cc(ccc1CC[NH+]2Cc3cc4c(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]2[N@@H+](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/p+1/fC26H29N2O5/h28H/q+1
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/p+1/t19-,23+,24-,26+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0413,-5.6454,0;1.9284,-5.2981,0;.3008,-4.7057,0;1.2856,-4.5321,0;;.6015,-6.4115,0;1.5863,-6.2378,0;0,2.0104,0;2.2764,-5.1983,0;1.4884,-4.5827,0;1.5147,-1.9783,0;-.342,-3.9397,0;3.3428,-3.8334,0;1.3612,-7.8401,0;3.2036,-4.8237,0;.9848,-2.8264,0;2.5548,-3.2178,0;1.6276,-3.5924,0;3.2511,-1.5774,0;3.6194,-6.78,0;0,-1,0;0,-2,0;2.485,-2.2202,0;0,-3,0;1.1401,-1.0511,0;.4624,-7.4017,0;2.0558,-7.1208,0;0,3.0104,0;3.4115,-5.8019,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5337,-5.7323,0;2.4208,-5.2113,0;2.2068,-5.6935,0;1.0248,-4.77,0;-.775,-3.6897,0;-.6634,-4.3227,0;3.8183,-3.988,0;3.5775,-3.392,0;1.0962,-8.2641,0;1.7552,-8.1479,0;3.7033,-4.8063,0;.8138,-3.2962,0;2.4852,-3.7129,0;3.5725,-1.9605,0;2.9297,-1.1944,0;3.6341,-1.256,0;3.1304,-6.884,0;4.1085,-6.6761,0;3.7234,-7.2691,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;-.4924,-2.9132,0;
Duplicates	ChEBI31929_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31929_p7.sdf