CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01500_t1 (1700)

Formula C₁₈H₂₆O₃

MW 290.4

InChIKey XKADXMVEJKZZNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.748

PSA 54.37

MR 81.4858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.00685

PM7_Total_Energy_ev -3448.82933

PM7_Electronic_Energy_ev -27811.41732

PM7_Dipole_Debye 4.0892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 299.53

PM7_COSMO_Volue_cubic_ang 366.45

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.7276312600969304

OPENEYE_Name (5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione

SMILES C1(=O)C2CCC3C(C2CCC1=O)CCC4(C3CCC4O)C

Canonical_SMILES O=C1CC[C@H]2[C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

InChI 1/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-14,16,20H,2-9H2,1H3

InChI_3D 1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-14,16,20H,2-9H2,1H3/t10-,11-,12-,13-,14+,16+,18+/m1/s1

AuxInfo 1/0/N:18,6,4,7,8,5,10,9,11,12,14,13,2,15,3,16,1,17,19,21,20/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;s17;d3;d1;s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;.8676,-1.4977,0;6.3461,4.3663,0;2.1698,.2505,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;

Duplicates DB01500_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01500_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01500_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01500_t1.sdf

Formula	C₁₈H₂₆O₃
MW	290.4
InChIKey	XKADXMVEJKZZNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.748
PSA	54.37
MR	81.4858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.00685
PM7_Total_Energy_ev	-3448.82933
PM7_Electronic_Energy_ev	-27811.41732
PM7_Dipole_Debye	4.0892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	299.53
PM7_COSMO_Volue_cubic_ang	366.45
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.7276312600969304
OPENEYE_Name	(5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-dione
SMILES	C1(=O)C2CCC3C(C2CCC1=O)CCC4(C3CCC4O)C
Canonical_SMILES	O=C1CC[C@H]2[C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-14,16,20H,2-9H2,1H3
InChI_3D	1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-14,16,20H,2-9H2,1H3/t10-,11-,12-,13-,14+,16+,18+/m1/s1
AuxInfo	1/0/N:18,6,4,7,8,5,10,9,11,12,14,13,2,15,3,16,1,17,19,21,20/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;s17;d3;d1;s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;.8676,-1.4977,0;6.3461,4.3663,0;2.1698,.2505,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;
Duplicates	DB01500_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01500_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01500_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01500_t1.sdf