CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06263_p0 (5763)

Formula C₂₅H₂₅NO₉

MW 483.47

InChIKey VJZITPJGSQKZMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 1.3321

PSA 176.61

MR 120.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.63736

PM7_Total_Energy_ev -6251.78783

PM7_Electronic_Energy_ev -57528.71993

PM7_Dipole_Debye 3.22119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -2.05

PM7_COSMO_Area_square_ang 432.22

PM7_COSMO_Volue_cubic_ang 529.02

PM7_Electron_Affinity_ev 2.05

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 4.407276483953423

OPENEYE_Name (7~{S},9~{S})-9-acetyl-9-amino-7-[(2~{S},4~{S},5~{R})-4,5-dihydroxytetrahydropyran-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5CC(C(CO5)O)O)(C(=O)C)N)O)C2=O

Canonical_SMILES O[C@@H]1CO[C@H](C[C@@H]1O)O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C

InChI 1/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3

InChI_3D 1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1

AuxInfo 1/0/N:25,1,2,3,4,18,16,17,19,15,5,6,9,21,22,20,23,10,7,8,13,14,11,12,24,26,29,33,34,27,28,31,32,30,35/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;;;s10s17;s18;s19s21;s18;s15s16s17;s15;s24;d13;d14;d15;s19s23;s11;s12;s21;s22;s20s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s31;s32;s33;s34;/rC:-7.1439,-3.3931,0;-6.2686,-3.8883,0;-7.1585,-2.3877,0;-5.408,-3.378,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-2.5921,4.0042,0;-4.5869,2.1533,0;-2.8375,2.1593,0;-.8675,.4975,0;.8675,1.5027,0;-2.8364,1.1515,0;;.8675,.4975,0;-.8675,1.5027,0;-3.7127,2.6601,0;-1.6068,3.8337,0;-4.8409,3.9978,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-2.9371,4.9428,0;0,2.0104,0;-6.3206,1.1273,0;-2.8239,-.848,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.852,1.3271,0;-7.574,-3.6481,0;-6.2636,-4.3882,0;-7.5937,-2.1415,0;-4.9729,-3.6243,0;-5.0787,2.0634,0;-4.7598,2.6225,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.664,.6822,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-1.692,3.341,0;-1.5215,4.3264,0;-1.1141,3.7485,0;-5.3331,3.9098,0;-4.6711,4.4681,0;-6.751,.8727,0;-2.3931,-.5942,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates DB06263_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06263_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06263_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06263_p0.sdf

Formula	C₂₅H₂₅NO₉
MW	483.47
InChIKey	VJZITPJGSQKZMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	1.3321
PSA	176.61
MR	120.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.63736
PM7_Total_Energy_ev	-6251.78783
PM7_Electronic_Energy_ev	-57528.71993
PM7_Dipole_Debye	3.22119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-2.05
PM7_COSMO_Area_square_ang	432.22
PM7_COSMO_Volue_cubic_ang	529.02
PM7_Electron_Affinity_ev	2.05
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	4.407276483953423
OPENEYE_Name	(7~{S},9~{S})-9-acetyl-9-amino-7-[(2~{S},4~{S},5~{R})-4,5-dihydroxytetrahydropyran-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5CC(C(CO5)O)O)(C(=O)C)N)O)C2=O
Canonical_SMILES	O[C@@H]1CO[C@H](C[C@@H]1O)O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
InChI	1/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3
InChI_3D	1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
AuxInfo	1/0/N:25,1,2,3,4,18,16,17,19,15,5,6,9,21,22,20,23,10,7,8,13,14,11,12,24,26,29,33,34,27,28,31,32,30,35/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;;;s10s17;s18;s19s21;s18;s15s16s17;s15;s24;d13;d14;d15;s19s23;s11;s12;s21;s22;s20s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s31;s32;s33;s34;/rC:-7.1439,-3.3931,0;-6.2686,-3.8883,0;-7.1585,-2.3877,0;-5.408,-3.378,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-2.5921,4.0042,0;-4.5869,2.1533,0;-2.8375,2.1593,0;-.8675,.4975,0;.8675,1.5027,0;-2.8364,1.1515,0;;.8675,.4975,0;-.8675,1.5027,0;-3.7127,2.6601,0;-1.6068,3.8337,0;-4.8409,3.9978,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-2.9371,4.9428,0;0,2.0104,0;-6.3206,1.1273,0;-2.8239,-.848,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.852,1.3271,0;-7.574,-3.6481,0;-6.2636,-4.3882,0;-7.5937,-2.1415,0;-4.9729,-3.6243,0;-5.0787,2.0634,0;-4.7598,2.6225,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.664,.6822,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-1.692,3.341,0;-1.5215,4.3264,0;-1.1141,3.7485,0;-5.3331,3.9098,0;-4.6711,4.4681,0;-6.751,.8727,0;-2.3931,-.5942,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	DB06263_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06263_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06263_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06263_p0.sdf