CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04652_t1 (4966)

Formula C₂₁H₃₀O₄

MW 346.47

InChIKey SNSWNKAIXNDOKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.6651

PSA 74.6

MR 96.3346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.46599

PM7_Total_Energy_ev -4165.96179

PM7_Electronic_Energy_ev -36998.0147

PM7_Dipole_Debye 4.613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 336.52

PM7_COSMO_Volue_cubic_ang 433.86

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 2.4820731990106153

OPENEYE_Name (2~{S})-2-hydroxy-2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(C=O)O

Canonical_SMILES O=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O

InChI 1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-19,24-25H,3-8,10H2,1-2H3

InChI_3D 1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-19,24-25H,3-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,5,7,10,9,6,8,1,11,21,2,3,13,14,12,16,4,15,17,18,25,22,24,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4s9;s7;s10s13;s13;s11s15;s2s8s15;s11s12s14;s17;s18;s4;d3;s4;s16;d21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.9981,4.1641,0;3.7863,6.071,0;.8677,-.9977,0;3.7085,4.0437,0;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;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;2.9541,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;

Duplicates DB04652_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04652_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04652_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04652_t1.sdf

Formula	C₂₁H₃₀O₄
MW	346.47
InChIKey	SNSWNKAIXNDOKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.6651
PSA	74.6
MR	96.3346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.46599
PM7_Total_Energy_ev	-4165.96179
PM7_Electronic_Energy_ev	-36998.0147
PM7_Dipole_Debye	4.613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	336.52
PM7_COSMO_Volue_cubic_ang	433.86
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	2.4820731990106153
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(C=O)O
Canonical_SMILES	O=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O
InChI	1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-19,24-25H,3-8,10H2,1-2H3
InChI_3D	1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-19,24-25H,3-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,5,7,10,9,6,8,1,11,21,2,3,13,14,12,16,4,15,17,18,25,22,24,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4s9;s7;s10s13;s13;s11s15;s2s8s15;s11s12s14;s17;s18;s4;d3;s4;s16;d21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.9981,4.1641,0;3.7863,6.071,0;.8677,-.9977,0;3.7085,4.0437,0;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;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;2.9541,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;
Duplicates	DB04652_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04652_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04652_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04652_t1.sdf