CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11921 (9645)

Formula C₂₅H₃₁NO₆

MW 441.52

InChIKey FBHSPRKOSMHSIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.9988

PSA 102.26

MR 121.232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.86706

PM7_Total_Energy_ev -5447.03072

PM7_Electronic_Energy_ev -51873.82735

PM7_Dipole_Debye 4.63399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 420.51

PM7_COSMO_Volue_cubic_ang 525.63

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.8503435994862465

OPENEYE_Name [2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-8-yl]-2-oxo-ethyl] acetate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(N=C(O5)C)C(=O)COC(=O)C)C)O)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C

InChI 1/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3

InChI_3D 1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1

AuxInfo 1/0/N:21,22,23,24,9,10,1,3,2,11,12,25,6,8,4,5,13,14,17,7,16,15,18,20,19,26,29,27,31,28,32,30/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;;s10;s11s13;s13;s11;s12s15;s3s4s15;s7s16;s12s14s19;s6;s8;s18;s20;s7;d6s19;d5;d7;d8;s6s16;s17;s8s25;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;6.8602,3.3411,0;6.3053,2.8358,0;8.305,1.1035,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;7.6693,3.9288,0;8.8049,.2374,0;.8686,.5076,0;4.5252,4.2608,0;6.8052,1.9697,0;5.8993,3.6533,0;-.8653,-.5013,0;6.8054,3.7018,0;8.8052,1.9694,0;6.86,2.3306,0;1.9982,4.1642,0;7.305,1.1036,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;5.399,2.0171,0;2.1045,2.4318,0;7.3754,4.3333,0;7.9631,3.5243,0;8.0738,4.2227,0;9.238,.4873,0;8.3719,-.0125,0;9.0548,-.1957,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;7.2382,2.2197,0;6.3721,1.7198,0;1.5058,4.251,0;

Duplicates DB11921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11921.sdf

Formula	C₂₅H₃₁NO₆
MW	441.52
InChIKey	FBHSPRKOSMHSIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.9988
PSA	102.26
MR	121.232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.86706
PM7_Total_Energy_ev	-5447.03072
PM7_Electronic_Energy_ev	-51873.82735
PM7_Dipole_Debye	4.63399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	420.51
PM7_COSMO_Volue_cubic_ang	525.63
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.8503435994862465
OPENEYE_Name	[2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-8-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(N=C(O5)C)C(=O)COC(=O)C)C)O)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C
InChI	1/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3
InChI_3D	1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1
AuxInfo	1/0/N:21,22,23,24,9,10,1,3,2,11,12,25,6,8,4,5,13,14,17,7,16,15,18,20,19,26,29,27,31,28,32,30/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;;s10;s11s13;s13;s11;s12s15;s3s4s15;s7s16;s12s14s19;s6;s8;s18;s20;s7;d6s19;d5;d7;d8;s6s16;s17;s8s25;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;6.8602,3.3411,0;6.3053,2.8358,0;8.305,1.1035,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;7.6693,3.9288,0;8.8049,.2374,0;.8686,.5076,0;4.5252,4.2608,0;6.8052,1.9697,0;5.8993,3.6533,0;-.8653,-.5013,0;6.8054,3.7018,0;8.8052,1.9694,0;6.86,2.3306,0;1.9982,4.1642,0;7.305,1.1036,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;5.399,2.0171,0;2.1045,2.4318,0;7.3754,4.3333,0;7.9631,3.5243,0;8.0738,4.2227,0;9.238,.4873,0;8.3719,-.0125,0;9.0548,-.1957,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;7.2382,2.2197,0;6.3721,1.7198,0;1.5058,4.251,0;
Duplicates	DB11921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11921.sdf