CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12601_p0_t0 (10372)

Formula C₂₉H₃₅NO₈

MW 525.6

InChIKey QIUASFSNWYMDFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.33

logP 3.1346

PSA 119.44

MR 138.694

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.12306

PM7_Total_Energy_ev -6580.69584

PM7_Electronic_Energy_ev -69189.38014

PM7_Dipole_Debye 4.4651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 478.87

PM7_COSMO_Volue_cubic_ang 638.19

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 3.2880923497267758

OPENEYE_Name [(3~{a}~{R},6~{E},9~{S},9~{a}~{R},10~{R},11~{a}~{S})-6-[(diallylamino)methylene]-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-10-yl] acetate

SMILES C12=C(C(=O)C3=C(C1(C(OC(=O)C2=CN(CC=C)CC=C)COC)C)C(CC4(C3CCC4=O)C)OC(=O)C)O

Canonical_SMILES COC[C@H]1OC(=O)/C(=C/N(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

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/b17-14+/t18-,19+,21+,28-,29-/m0/s1

AuxInfo 1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8654,-4.4971,0;-1.73,.0031,0;.8676,-1.4977,0;.0007,-3.9974,0;-1.7303,-.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;.0011,-2.9974,0;-.8645,-1.4971,0;.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;-.8656,-4.9971,0;-1.2984,-4.247,0;-1.2969,.253,0;-2.1629,.2533,0;1.3005,-1.7478,0;.4337,-4.2476,0;-2.1634,-1.2467,0;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;-.4989,-2.9973,0;.5011,-2.9976,0;-.6143,-1.0642,0;-1.1146,-1.9301,0;-.1588,1.9561,0;.606,2.6004,0;3.0366,-1.749,0;

Duplicates DB12601_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p0_t0.sdf

Formula	C₂₉H₃₅NO₈
MW	525.6
InChIKey	QIUASFSNWYMDFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.33
logP	3.1346
PSA	119.44
MR	138.694
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.12306
PM7_Total_Energy_ev	-6580.69584
PM7_Electronic_Energy_ev	-69189.38014
PM7_Dipole_Debye	4.4651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	478.87
PM7_COSMO_Volue_cubic_ang	638.19
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	3.2880923497267758
OPENEYE_Name	[(3~{a}~{R},6~{E},9~{S},9~{a}~{R},10~{R},11~{a}~{S})-6-[(diallylamino)methylene]-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-10-yl] acetate
SMILES	C12=C(C(=O)C3=C(C1(C(OC(=O)C2=CN(CC=C)CC=C)COC)C)C(CC4(C3CCC4=O)C)OC(=O)C)O
Canonical_SMILES	COC[C@H]1OC(=O)/C(=C/N(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
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/b17-14+/t18-,19+,21+,28-,29-/m0/s1
AuxInfo	1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8654,-4.4971,0;-1.73,.0031,0;.8676,-1.4977,0;.0007,-3.9974,0;-1.7303,-.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;.0011,-2.9974,0;-.8645,-1.4971,0;.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;-.8656,-4.9971,0;-1.2984,-4.247,0;-1.2969,.253,0;-2.1629,.2533,0;1.3005,-1.7478,0;.4337,-4.2476,0;-2.1634,-1.2467,0;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;-.4989,-2.9973,0;.5011,-2.9976,0;-.6143,-1.0642,0;-1.1146,-1.9301,0;-.1588,1.9561,0;.606,2.6004,0;3.0366,-1.749,0;
Duplicates	DB12601_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12601_p0_t0.sdf