CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14681_t1 (11972)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey PPNNSKPCNFTSRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.9882

PSA 91.67

MR 96.5726

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.80292

PM7_Total_Energy_ev -4434.42449

PM7_Electronic_Energy_ev -38987.17903

PM7_Dipole_Debye 6.31866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.811

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 338.12

PM7_COSMO_Volue_cubic_ang 439.81

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 9.811

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 2.5496655307724083

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(C=O)O)O)C

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

InChI 1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-15,17-18,25-26H,3-8,10H2,1-2H3

InChI_3D 1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-15,17-18,25-26H,3-8,10H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,6,9,7,11,10,12,1,8,21,2,3,14,15,4,5,13,16,18,17,26,22,23,24,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s4;s9s13;s11s14;s2s10s13;s5s12;s8s15s17;s16;s18;s5;d3;d4;s5;s17;d21;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s24;s25;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;1.7301,3.0186,0;4.8555,5.0105,0;6.3461,4.3663,0;2.4619,4.9548,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;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;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;

Duplicates DB14681_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t1.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	PPNNSKPCNFTSRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.9882
PSA	91.67
MR	96.5726
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.80292
PM7_Total_Energy_ev	-4434.42449
PM7_Electronic_Energy_ev	-38987.17903
PM7_Dipole_Debye	6.31866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.811
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	338.12
PM7_COSMO_Volue_cubic_ang	439.81
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	9.811
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	2.5496655307724083
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(C=O)O)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O
InChI	1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-15,17-18,25-26H,3-8,10H2,1-2H3
InChI_3D	1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-15,17-18,25-26H,3-8,10H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,6,9,7,11,10,12,1,8,21,2,3,14,15,4,5,13,16,18,17,26,22,23,24,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s4;s9s13;s11s14;s2s10s13;s5s12;s8s15s17;s16;s18;s5;d3;d4;s5;s17;d21;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s24;s25;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;1.7301,3.0186,0;4.8555,5.0105,0;6.3461,4.3663,0;2.4619,4.9548,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;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;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;
Duplicates	DB14681_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t1.sdf