CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05410_s0 (5422)

Formula C₂₉H₃₅NO₉

MW 541.6

InChIKey MBODWAULVMWNDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.43

logP 3.8778

PSA 155.95

MR 141.329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.48886

PM7_Total_Energy_ev -6874.38847

PM7_Electronic_Energy_ev -66190.69511

PM7_Dipole_Debye 6.88696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 512.69

PM7_COSMO_Volue_cubic_ang 632.85

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.482

PM7_Electronigativity_ev 5.482

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.4912086431226768

OPENEYE_Name [2-[(8~{S},9~{R},10~{S},11~{R},13~{S},14~{R},17~{S})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3-(nitrooxymethyl)benzoate

SMILES c1cc(cc(c1)CON(=O)=O)C(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)CCC54C)O)C)O

Canonical_SMILES O=N(=O)OCc1cccc(c1)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@]1(C)C[C@@H](O)[C@@H]1[C@H]2CCC2=CC(=O)CC[C@@]12C

InChI 1/C29H35NO9/c1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37/h3-5,12-13,21-23,25,32,35H,6-11,14-16H2,1-2H3

InChI_3D 1S/C29H35NO9/c1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37/h3-5,12-13,21-23,25,32,35H,6-11,14-16H2,1-2H3/t21-,22+,23+,25-,27+,28-,29+/m0/s1

AuxInfo 1/0/N:26,27,1,3,2,12,14,13,16,15,17,4,7,18,28,29,6,5,8,9,19,20,22,11,21,10,23,25,24,30,31,36,33,32,37,34,35,38,39/E:(36,37)/CRV:30.5/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s5;;s8;s9;s12;s13;;s16;;s14;s16s19;s19;s18s21;s8s15s21;s11s17;s18s20s24;s23;s25;s6;s11;;d9;d10;d11;d30;d30;s22;s24;s10s29;s28s30;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;s37;/rC:3.0123,8.4787,0;3.3567,7.5398,0;3.6588,9.2484,0;4.9874,8.1326,0;4.3409,7.3629,0;4.6496,9.0793,0;.8679,-.4977,0;1.7371,0,0;;4.6812,6.4225,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2928,9.8451,0;6.0059,5.3067,0;5.5943,11.5507,0;-.8653,-.5013,0;4.0369,5.6577,0;7.3306,4.1908,0;4.6096,11.7248,0;6.2374,12.3164,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6656,6.247,0;5.9359,10.6108,0;2.5199,8.565,0;3.0351,7.157,0;3.4866,9.7179,0;5.4795,8.0441,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;4.9099,10.1666,0;5.6756,9.5235,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.7442,4.2627,0;

Duplicates DB05410_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05410_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05410_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05410_s0.sdf

Formula	C₂₉H₃₅NO₉
MW	541.6
InChIKey	MBODWAULVMWNDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.43
logP	3.8778
PSA	155.95
MR	141.329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.48886
PM7_Total_Energy_ev	-6874.38847
PM7_Electronic_Energy_ev	-66190.69511
PM7_Dipole_Debye	6.88696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	512.69
PM7_COSMO_Volue_cubic_ang	632.85
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.482
PM7_Electronigativity_ev	5.482
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.4912086431226768
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{R},13~{S},14~{R},17~{S})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3-(nitrooxymethyl)benzoate
SMILES	c1cc(cc(c1)CON(=O)=O)C(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)CCC54C)O)C)O
Canonical_SMILES	O=N(=O)OCc1cccc(c1)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@]1(C)C[C@@H](O)[C@@H]1[C@H]2CCC2=CC(=O)CC[C@@]12C
InChI	1/C29H35NO9/c1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37/h3-5,12-13,21-23,25,32,35H,6-11,14-16H2,1-2H3
InChI_3D	1S/C29H35NO9/c1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37/h3-5,12-13,21-23,25,32,35H,6-11,14-16H2,1-2H3/t21-,22+,23+,25-,27+,28-,29+/m0/s1
AuxInfo	1/0/N:26,27,1,3,2,12,14,13,16,15,17,4,7,18,28,29,6,5,8,9,19,20,22,11,21,10,23,25,24,30,31,36,33,32,37,34,35,38,39/E:(36,37)/CRV:30.5/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s5;;s8;s9;s12;s13;;s16;;s14;s16s19;s19;s18s21;s8s15s21;s11s17;s18s20s24;s23;s25;s6;s11;;d9;d10;d11;d30;d30;s22;s24;s10s29;s28s30;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;s37;/rC:3.0123,8.4787,0;3.3567,7.5398,0;3.6588,9.2484,0;4.9874,8.1326,0;4.3409,7.3629,0;4.6496,9.0793,0;.8679,-.4977,0;1.7371,0,0;;4.6812,6.4225,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2928,9.8451,0;6.0059,5.3067,0;5.5943,11.5507,0;-.8653,-.5013,0;4.0369,5.6577,0;7.3306,4.1908,0;4.6096,11.7248,0;6.2374,12.3164,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6656,6.247,0;5.9359,10.6108,0;2.5199,8.565,0;3.0351,7.157,0;3.4866,9.7179,0;5.4795,8.0441,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;4.9099,10.1666,0;5.6756,9.5235,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.7442,4.2627,0;
Duplicates	DB05410_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05410_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05410_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05410_s0.sdf