CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07706 (7180)

Formula C₁₈H₂₄O₃

MW 288.39

InChIKey DILDHNKDVHLEQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.3148

PSA 60.69

MR 83.0498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.155

PM7_Total_Energy_ev -3421.52837

PM7_Electronic_Energy_ev -26750.87545

PM7_Dipole_Debye 3.88812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 299.46

PM7_COSMO_Volue_cubic_ang 355.62

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.132501056586053

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol

SMILES c1c2c(cc(c1O)O)C3CCC4(C(C3CC2)CCC4O)C

Canonical_SMILES O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O

InChI 1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3

InChI_3D 1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

AuxInfo 1/0/N:18,7,8,10,11,9,12,1,2,3,13,14,4,15,5,6,16,17,19,20,21/rA:45cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;s5;s6;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3461,4.3663,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-.8646,-1.0013,0;-1.2998,1.2518,0;6.176,4.8365,0;

Duplicates DB07706

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07706.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07706.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07706.sdf

Formula	C₁₈H₂₄O₃
MW	288.39
InChIKey	DILDHNKDVHLEQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.3148
PSA	60.69
MR	83.0498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.155
PM7_Total_Energy_ev	-3421.52837
PM7_Electronic_Energy_ev	-26750.87545
PM7_Dipole_Debye	3.88812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	299.46
PM7_COSMO_Volue_cubic_ang	355.62
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.132501056586053
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol
SMILES	c1c2c(cc(c1O)O)C3CCC4(C(C3CC2)CCC4O)C
Canonical_SMILES	O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O
InChI	1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3
InChI_3D	1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
AuxInfo	1/0/N:18,7,8,10,11,9,12,1,2,3,13,14,4,15,5,6,16,17,19,20,21/rA:45cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;s5;s6;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3461,4.3663,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-.8646,-1.0013,0;-1.2998,1.2518,0;6.176,4.8365,0;
Duplicates	DB07706
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07706.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07706.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07706.sdf