CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05423 (5435)

Formula C₂₈H₃₀O₄

MW 430.54

InChIKey DFELGYQKEOCHOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.0692

PSA 55.76

MR 123.509

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.16503

PM7_Total_Energy_ev -5023.32611

PM7_Electronic_Energy_ev -48275.7707

PM7_Dipole_Debye 4.61627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 421.98

PM7_COSMO_Volue_cubic_ang 523.72

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 2.568423331741674

OPENEYE_Name (8~{S},11~{R},13~{S},14~{S},17~{S})-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES C(#CC)C1(CCC2C1(CC(C3=C4C(=CC(=O)CC4)CCC32)c5ccc6c(c5)OCO6)C)O

Canonical_SMILES CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc3c(c1)OCO3)C1=C3CCC(=O)C=C3CC[C@@H]21

InChI 1/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3

InChI_3D 1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1

AuxInfo 1/0/N:27,28,2,14,3,16,17,15,4,18,1,19,9,5,20,21,10,6,13,11,23,22,24,7,8,12,26,25,29,32,30,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3d5;s4;s5d7;;d9;s10;d11;s9;s10;s11;s13s15;s14;;s18;;;s6s12s20;s12s17;s18s23;s1s19;s20s24s25;s2;s26;d13;s7s21;s8s21;s25;s3;s4;s5;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s32;/rC:1.6091,-4.8754,0;2.4749,-5.3758,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.1386,-.333,0;-3.4965,-1.1016,0;-2.5066,-.9244,0;-1.8563,-1.6877,0;-3.8005,.6086,0;-3.836,-2.0422,0;-2.1585,.019,0;-2.8104,.7846,0;-3.1901,-2.8121,0;-1.2515,-5.1253,0;-.2568,-4.9497,0;-.2154,-2.2828,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.2006,-2.6374,0;-1.5545,-3.408,0;.094,-3.9996,0;-.5598,-3.2325,0;3.3406,-5.8762,0;-.8982,-4.1735,0;-4.4455,1.3729,0;2.6938,.311,0;2.6938,-1.3184,0;.734,-3.2312,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.6309,-.4203,0;-4.1571,-2.4255,0;-4.2695,-1.7929,0;-1.8383,.4031,0;-1.7256,-.2312,0;-2.983,1.2539,0;-2.3787,1.0369,0;-3.019,-3.2819,0;-3.6231,-3.0621,0;-1.1647,-5.6176,0;-1.7439,-5.2121,0;.2353,-5.0381,0;-.2575,-5.4497,0;.106,-1.8999,0;.2177,-2.5326,0;3.6573,-.169,0;3.6574,-.8382,0;-1.038,-1.0378,0;-1.7082,-2.5503,0;-2.0077,-3.6192,0;3.0904,-6.3091,0;3.7735,-6.1265,0;3.5909,-5.4434,0;-.4277,-4.3427,0;-1.0673,-4.644,0;-1.3687,-4.0043,0;1.2268,-3.3163,0;

Duplicates DB05423

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05423.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05423.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05423.sdf

Formula	C₂₈H₃₀O₄
MW	430.54
InChIKey	DFELGYQKEOCHOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.0692
PSA	55.76
MR	123.509
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.16503
PM7_Total_Energy_ev	-5023.32611
PM7_Electronic_Energy_ev	-48275.7707
PM7_Dipole_Debye	4.61627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	421.98
PM7_COSMO_Volue_cubic_ang	523.72
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	2.568423331741674
OPENEYE_Name	(8~{S},11~{R},13~{S},14~{S},17~{S})-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C(#CC)C1(CCC2C1(CC(C3=C4C(=CC(=O)CC4)CCC32)c5ccc6c(c5)OCO6)C)O
Canonical_SMILES	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc3c(c1)OCO3)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI	1/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3
InChI_3D	1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1
AuxInfo	1/0/N:27,28,2,14,3,16,17,15,4,18,1,19,9,5,20,21,10,6,13,11,23,22,24,7,8,12,26,25,29,32,30,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3d5;s4;s5d7;;d9;s10;d11;s9;s10;s11;s13s15;s14;;s18;;;s6s12s20;s12s17;s18s23;s1s19;s20s24s25;s2;s26;d13;s7s21;s8s21;s25;s3;s4;s5;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s32;/rC:1.6091,-4.8754,0;2.4749,-5.3758,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.1386,-.333,0;-3.4965,-1.1016,0;-2.5066,-.9244,0;-1.8563,-1.6877,0;-3.8005,.6086,0;-3.836,-2.0422,0;-2.1585,.019,0;-2.8104,.7846,0;-3.1901,-2.8121,0;-1.2515,-5.1253,0;-.2568,-4.9497,0;-.2154,-2.2828,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.2006,-2.6374,0;-1.5545,-3.408,0;.094,-3.9996,0;-.5598,-3.2325,0;3.3406,-5.8762,0;-.8982,-4.1735,0;-4.4455,1.3729,0;2.6938,.311,0;2.6938,-1.3184,0;.734,-3.2312,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.6309,-.4203,0;-4.1571,-2.4255,0;-4.2695,-1.7929,0;-1.8383,.4031,0;-1.7256,-.2312,0;-2.983,1.2539,0;-2.3787,1.0369,0;-3.019,-3.2819,0;-3.6231,-3.0621,0;-1.1647,-5.6176,0;-1.7439,-5.2121,0;.2353,-5.0381,0;-.2575,-5.4497,0;.106,-1.8999,0;.2177,-2.5326,0;3.6573,-.169,0;3.6574,-.8382,0;-1.038,-1.0378,0;-1.7082,-2.5503,0;-2.0077,-3.6192,0;3.0904,-6.3091,0;3.7735,-6.1265,0;3.5909,-5.4434,0;-.4277,-4.3427,0;-1.0673,-4.644,0;-1.3687,-4.0043,0;1.2268,-3.3163,0;
Duplicates	DB05423
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05423.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05423.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05423.sdf