CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3346_p0 (1192)

Formula C₃₆H₃₄N₂O₇

MW 606.67

InChIKey XWPPHGONALRWBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 10

Number_Bonds 88

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 4.4265

PSA 89.93

MR 173.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.28912

PM7_Total_Energy_ev -7316.934

PM7_Electronic_Energy_ev -82325.34863

PM7_Dipole_Debye 9.40216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.742

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 527.08

PM7_COSMO_Volue_cubic_ang 677.49

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 7.742

PM7_Energy_Gap_ev 6.963

PM7_Global_Hardness_ev 3.4815

PM7_Global_Softness_ev 0.28723251472066635

PM7_Chemical_Potential_ev -4.2605

PM7_Electronigativity_ev 4.2605

PM7_Back_Donation_Energy_ev -0.870375

PM7_Electrophilicity_ev 2.606902233232802

OPENEYE_Name (1'~{R},2'~{S},3~{R},5'~{S},13'~{S},14'~{R})-14-hydroxy-8',10,15-trimethoxy-14'-methyl-spiro[12-oxa-4-azapentacyclo[9.7.2.0^{4,19}.0^{7,20}.0^{13,18}]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.0^{1,5}.0^{2,13}.0^{7,17}]heptadeca-7,9,11(17)-triene]-2-one

SMILES c1cc(c(c2c1C3=C4c5c(ccc(c5O2)OC)CCN4C6(C3=O)CC7C8Cc9ccc(c1c9C7(C6O1)CCN8C)OC)O)OC

Canonical_SMILES COc1ccc2c3c1Oc1c(O)c(OC)ccc1C1=C3N(CC2)[C@]2(C1=O)C[C@H]1[C@]34[C@@H]2Oc2c4c(C[C@@H]1N(CC3)C)ccc2OC

InChI 1/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3

InChI_3D 1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1

AuxInfo 1/0/N:33,36,34,35,2,3,1,5,6,4,22,24,26,27,23,25,9,10,7,28,29,17,15,16,8,19,11,20,18,12,13,14,21,30,31,32,38,37,42,39,45,43,44,40,41/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;;s2d8;s3;d10;d7;s8;s11;s5d13;s6d14;s4;s12d17;s7;s8d19;s19;s9;s10;;;s22;s24;s25;s23s28;;s11s24s28s30;s21s25s30;;;;;s20s26s32;s27s29s33;d21;s12s13;s14s30;s18;s15s34;s16s35;s17s36;s1;s2;s3;s4;s5;s6;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s42;/rC:;4.8744,.7917,0;-1.2942,5.7792,0;-.5,-.866,0;4.9491,-.2055,0;-2.2195,5.3999,0;1,0,0;3.1472,.6623,0;3.9734,1.2256,0;-.5031,5.1674,0;-.6373,4.1765,0;1.5,-.866,0;3.2219,-.3349,0;-1.5626,3.7973,0;4.1229,-.7688,0;-2.3537,4.409,0;0,-1.7321,0;1,-1.7321,0;1.3653,.9309,0;2.3209,1.2256,0;.6743,1.4798,0;3.8987,2.2228,0;.4222,5.5467,0;.0195,2.5738,0;1.7256,3.1812,0;2.9977,2.6567,0;.8106,1.9621,0;1.0791,3.944,0;1.2133,4.9349,0;.2285,2.5676,0;.1537,3.5648,0;1.2,2.3305,0;2.527,1.7296,0;5.1546,-2.9478,0;-3.4132,3.0388,0;-1.5,-2.5981,0;2.1715,2.0934,0;1.7359,2.3413,0;-.3229,1.4051,0;2.4888,-1.0151,0;-.6968,2.1883,0;1.5,-2.5981,0;4.2536,-2.5139,0;-3.279,4.0298,0;-.5,-2.5981,0;-.25,.433,0;5.2875,1.0734,0;-1.227,6.2746,0;-1,-.866,0;5.3996,-.4224,0;-2.615,5.7058,0;4.0341,2.7041,0;4.3962,2.173,0;.1551,5.9694,0;.7921,5.8831,0;-.213,2.1312,0;-.4568,2.7259,0;2.0712,3.5426,0;2.1212,2.8753,0;2.6486,3.0146,0;3.2896,3.0627,0;1.0777,1.5394,0;.4407,1.6257,0;.6835,4.2498,0;1.6088,4.6291,0;.2658,2.069,0;2.8328,2.1251,0;2.2211,1.3341,0;2.9225,1.4237,0;5.3715,-2.4973,0;4.9377,-3.3983,0;5.6051,-3.1647,0;-2.9178,2.9717,0;-3.9087,3.1059,0;-3.4804,2.5433,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2,-2.5981,0;

Duplicates ChEBI3346_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3346_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3346_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3346_p0.sdf

Formula	C₃₆H₃₄N₂O₇
MW	606.67
InChIKey	XWPPHGONALRWBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	10
Number_Bonds	88
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	4.4265
PSA	89.93
MR	173.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.28912
PM7_Total_Energy_ev	-7316.934
PM7_Electronic_Energy_ev	-82325.34863
PM7_Dipole_Debye	9.40216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.742
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	527.08
PM7_COSMO_Volue_cubic_ang	677.49
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	7.742
PM7_Energy_Gap_ev	6.963
PM7_Global_Hardness_ev	3.4815
PM7_Global_Softness_ev	0.28723251472066635
PM7_Chemical_Potential_ev	-4.2605
PM7_Electronigativity_ev	4.2605
PM7_Back_Donation_Energy_ev	-0.870375
PM7_Electrophilicity_ev	2.606902233232802
OPENEYE_Name	(1'~{R},2'~{S},3~{R},5'~{S},13'~{S},14'~{R})-14-hydroxy-8',10,15-trimethoxy-14'-methyl-spiro[12-oxa-4-azapentacyclo[9.7.2.0^{4,19}.0^{7,20}.0^{13,18}]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.0^{1,5}.0^{2,13}.0^{7,17}]heptadeca-7,9,11(17)-triene]-2-one
SMILES	c1cc(c(c2c1C3=C4c5c(ccc(c5O2)OC)CCN4C6(C3=O)CC7C8Cc9ccc(c1c9C7(C6O1)CCN8C)OC)O)OC
Canonical_SMILES	COc1ccc2c3c1Oc1c(O)c(OC)ccc1C1=C3N(CC2)[C@]2(C1=O)C[C@H]1[C@]34[C@@H]2Oc2c4c(C[C@@H]1N(CC3)C)ccc2OC
InChI	1/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3
InChI_3D	1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1
AuxInfo	1/0/N:33,36,34,35,2,3,1,5,6,4,22,24,26,27,23,25,9,10,7,28,29,17,15,16,8,19,11,20,18,12,13,14,21,30,31,32,38,37,42,39,45,43,44,40,41/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;;s2d8;s3;d10;d7;s8;s11;s5d13;s6d14;s4;s12d17;s7;s8d19;s19;s9;s10;;;s22;s24;s25;s23s28;;s11s24s28s30;s21s25s30;;;;;s20s26s32;s27s29s33;d21;s12s13;s14s30;s18;s15s34;s16s35;s17s36;s1;s2;s3;s4;s5;s6;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s42;/rC:;4.8744,.7917,0;-1.2942,5.7792,0;-.5,-.866,0;4.9491,-.2055,0;-2.2195,5.3999,0;1,0,0;3.1472,.6623,0;3.9734,1.2256,0;-.5031,5.1674,0;-.6373,4.1765,0;1.5,-.866,0;3.2219,-.3349,0;-1.5626,3.7973,0;4.1229,-.7688,0;-2.3537,4.409,0;0,-1.7321,0;1,-1.7321,0;1.3653,.9309,0;2.3209,1.2256,0;.6743,1.4798,0;3.8987,2.2228,0;.4222,5.5467,0;.0195,2.5738,0;1.7256,3.1812,0;2.9977,2.6567,0;.8106,1.9621,0;1.0791,3.944,0;1.2133,4.9349,0;.2285,2.5676,0;.1537,3.5648,0;1.2,2.3305,0;2.527,1.7296,0;5.1546,-2.9478,0;-3.4132,3.0388,0;-1.5,-2.5981,0;2.1715,2.0934,0;1.7359,2.3413,0;-.3229,1.4051,0;2.4888,-1.0151,0;-.6968,2.1883,0;1.5,-2.5981,0;4.2536,-2.5139,0;-3.279,4.0298,0;-.5,-2.5981,0;-.25,.433,0;5.2875,1.0734,0;-1.227,6.2746,0;-1,-.866,0;5.3996,-.4224,0;-2.615,5.7058,0;4.0341,2.7041,0;4.3962,2.173,0;.1551,5.9694,0;.7921,5.8831,0;-.213,2.1312,0;-.4568,2.7259,0;2.0712,3.5426,0;2.1212,2.8753,0;2.6486,3.0146,0;3.2896,3.0627,0;1.0777,1.5394,0;.4407,1.6257,0;.6835,4.2498,0;1.6088,4.6291,0;.2658,2.069,0;2.8328,2.1251,0;2.2211,1.3341,0;2.9225,1.4237,0;5.3715,-2.4973,0;4.9377,-3.3983,0;5.6051,-3.1647,0;-2.9178,2.9717,0;-3.9087,3.1059,0;-3.4804,2.5433,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2,-2.5981,0;
Duplicates	ChEBI3346_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3346_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3346_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3346_p0.sdf