CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12601_p7_t0 (10373)

Formula C₂₉H₃₆NO₈

MW 526.61

InChIKey QIUASFSNWYMDFS-HIJZBXEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.33

logP 1.7175

PSA 120.64

MR 139.952

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.56246

PM7_Total_Energy_ev -6587.42098

PM7_Electronic_Energy_ev -69500.44521

PM7_Dipole_Debye 16.23269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -4.859

PM7_COSMO_Area_square_ang 483.79

PM7_COSMO_Volue_cubic_ang 643.39

PM7_Electron_Affinity_ev 4.859

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -8.4305

PM7_Electronigativity_ev 8.4305

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 9.950067233655327

OPENEYE_Name [(~{E})-[(3~{a}~{R},9~{S},9~{a}~{R},10~{R},11~{a}~{S})-10-acetoxy-5-hydroxy-9-(methoxymethyl)-9~{a},11~{a}-dimethyl-1,4,7-trioxo-2,3,3~{a},9,10,11-hexahydroindeno[4,5-h]isochromen-6-ylidene]methyl]-diallyl-ammonium

SMILES C12=C(C(=O)C3=C(C1(C(OC(=O)C2=C[NH+](CC=C)CC=C)COC)C)C(CC4(C3CCC4=O)C)OC(=O)C)O

Canonical_SMILES COC[C@H]1OC(=O)/C(=C/[NH+](CC=C)CC=C)/C2=C(C(=O)C3=C([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C)O

InChI 1/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/p+1/fC29H36NO8/h30H/q+1

InChI_3D 1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/p+1/b17-14+/t18-,19+,21+,28-,29-/m0/s1

AuxInfo 1/1/N:9,10,23,25,24,26,12,13,16,15,27,28,17,11,29,14,5,18,19,8,20,2,1,4,6,3,7,22,21,30,34,33,31,36,32,38,37,35/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s3;s5;;;;w5;d9;d10;;s8;s15;;s2s16;s4s17;;s1s4s20;s8s17s18;s14;s21;s22;;s12;s13;s20;s11s27s28;d6;d7;d8;d14;s7s20;s3;s14s19;s26s29;s9;s9;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s30;/rC:1.7371,0,0;3.4759,1.0071,0;2.6037,-.4989,0;2.6012,1.5123,0;.8679,-.4977,0;3.4748,.0023,0;;5.2187,3.0279,0;2.0008,-3.7301,0;-2.5968,-2.4966,0;.8676,-1.4977,0;1.0008,-3.7298,0;-1.731,-2.9969,0;1.0133,4.3377,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;4.3477,1.5084,0;2.5967,2.5196,0;.8679,1.5135,0;1.7358,1.0056,0;4.349,2.5184,0;.6713,5.2774,0;.8686,.5076,0;5.2163,2.0206,0;-1.065,3.8079,0;.5011,-2.8636,0;-.8648,-2.4971,0;.2236,2.2783,0;.0014,-1.9974,0;4.3402,-.4988,0;-.8653,-.5013,0;5.2185,4.0279,0;.3706,3.5716,0;0,1.0056,0;2.6036,-1.4989,0;1.9981,4.1641,0;-.4207,3.0431,0;2.2507,-4.1632,0;2.251,-3.2972,0;-3.0299,-2.7464,0;-2.5967,-1.9966,0;1.3005,-1.7478,0;.7507,-4.1627,0;-1.7311,-3.4969,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;2.1045,2.4317,0;1.19,1.8959,0;1.1411,5.4484,0;.2014,5.1064,0;.5003,5.7472,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.4473,3.4857,0;-.6826,4.13,0;-1.3871,4.1902,0;.9342,-2.6137,0;.068,-3.1135,0;-.6149,-2.9302,0;-1.1147,-2.064,0;-.1588,1.9561,0;.606,2.6004,0;3.0366,-1.749,0;-.2485,-1.5643,0;

Duplicates DB12601_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p7_t0.sdf

Formula	C₂₉H₃₆NO₈
MW	526.61
InChIKey	QIUASFSNWYMDFS-HIJZBXEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.33
logP	1.7175
PSA	120.64
MR	139.952
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.56246
PM7_Total_Energy_ev	-6587.42098
PM7_Electronic_Energy_ev	-69500.44521
PM7_Dipole_Debye	16.23269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-4.859
PM7_COSMO_Area_square_ang	483.79
PM7_COSMO_Volue_cubic_ang	643.39
PM7_Electron_Affinity_ev	4.859
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-8.4305
PM7_Electronigativity_ev	8.4305
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	9.950067233655327
OPENEYE_Name	[(~{E})-[(3~{a}~{R},9~{S},9~{a}~{R},10~{R},11~{a}~{S})-10-acetoxy-5-hydroxy-9-(methoxymethyl)-9~{a},11~{a}-dimethyl-1,4,7-trioxo-2,3,3~{a},9,10,11-hexahydroindeno[4,5-h]isochromen-6-ylidene]methyl]-diallyl-ammonium
SMILES	C12=C(C(=O)C3=C(C1(C(OC(=O)C2=C[NH+](CC=C)CC=C)COC)C)C(CC4(C3CCC4=O)C)OC(=O)C)O
Canonical_SMILES	COC[C@H]1OC(=O)/C(=C/[NH+](CC=C)CC=C)/C2=C(C(=O)C3=C([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C)O
InChI	1/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/p+1/fC29H36NO8/h30H/q+1
InChI_3D	1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/p+1/b17-14+/t18-,19+,21+,28-,29-/m0/s1
AuxInfo	1/1/N:9,10,23,25,24,26,12,13,16,15,27,28,17,11,29,14,5,18,19,8,20,2,1,4,6,3,7,22,21,30,34,33,31,36,32,38,37,35/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s3;s5;;;;w5;d9;d10;;s8;s15;;s2s16;s4s17;;s1s4s20;s8s17s18;s14;s21;s22;;s12;s13;s20;s11s27s28;d6;d7;d8;d14;s7s20;s3;s14s19;s26s29;s9;s9;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s30;/rC:1.7371,0,0;3.4759,1.0071,0;2.6037,-.4989,0;2.6012,1.5123,0;.8679,-.4977,0;3.4748,.0023,0;;5.2187,3.0279,0;2.0008,-3.7301,0;-2.5968,-2.4966,0;.8676,-1.4977,0;1.0008,-3.7298,0;-1.731,-2.9969,0;1.0133,4.3377,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;4.3477,1.5084,0;2.5967,2.5196,0;.8679,1.5135,0;1.7358,1.0056,0;4.349,2.5184,0;.6713,5.2774,0;.8686,.5076,0;5.2163,2.0206,0;-1.065,3.8079,0;.5011,-2.8636,0;-.8648,-2.4971,0;.2236,2.2783,0;.0014,-1.9974,0;4.3402,-.4988,0;-.8653,-.5013,0;5.2185,4.0279,0;.3706,3.5716,0;0,1.0056,0;2.6036,-1.4989,0;1.9981,4.1641,0;-.4207,3.0431,0;2.2507,-4.1632,0;2.251,-3.2972,0;-3.0299,-2.7464,0;-2.5967,-1.9966,0;1.3005,-1.7478,0;.7507,-4.1627,0;-1.7311,-3.4969,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;2.1045,2.4317,0;1.19,1.8959,0;1.1411,5.4484,0;.2014,5.1064,0;.5003,5.7472,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.4473,3.4857,0;-.6826,4.13,0;-1.3871,4.1902,0;.9342,-2.6137,0;.068,-3.1135,0;-.6149,-2.9302,0;-1.1147,-2.064,0;-.1588,1.9561,0;.606,2.6004,0;3.0366,-1.749,0;-.2485,-1.5643,0;
Duplicates	DB12601_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p7_t0.sdf