CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00240_t1 (187)

Formula C₂₂H₂₉ClO₅

MW 408.92

InChIKey QLPDSNOSPOKZQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.0193

PSA 94.83

MR 106.663

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.14668

PM7_Total_Energy_ev -4837.23573

PM7_Electronic_Energy_ev -44738.43861

PM7_Dipole_Debye 4.69645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 359.27

PM7_COSMO_Volue_cubic_ang 478.88

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 2.9617143929643928

OPENEYE_Name (2~{S})-2-[(7~{R},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-7-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde

SMILES C1=CC2(C(=CC1=O)CC(C3C2C(CC4(C3CC(C4(C(C=O)O)O)C)C)O)Cl)C

Canonical_SMILES O=C[C@H]([C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)O

InChI 1/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,10-11,14-19,26-28H,6,8-9H2,1-3H3

InChI_3D 1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,10-11,14-19,26-28H,6,8-9H2,1-3H3/t11-,14+,15-,16+,17-,18-,19+,20+,21+,22+/m1/s1

AuxInfo 1/0/N:19,20,21,1,3,8,2,7,9,22,13,4,5,10,15,14,6,11,12,16,18,17,28,27,23,25,24,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;;;s8;s10;s11;s8;s9s12;s7s11;s3s4s12;s6s13;s9s10s17;s13;s16;s18;s6;d5;s6;s14;s17;d22;s15;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4748,.0023,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;3.8155,-.9379,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;6.2659,2.9853,0;2.4257,2.9894,0;3.9673,.0885,0;7.9036,2.6995,0;7.7271,1.7152,0;8.3075,2.1191,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;

Duplicates DB00240_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00240_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00240_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00240_t1.sdf

Formula	C₂₂H₂₉ClO₅
MW	408.92
InChIKey	QLPDSNOSPOKZQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.0193
PSA	94.83
MR	106.663
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.14668
PM7_Total_Energy_ev	-4837.23573
PM7_Electronic_Energy_ev	-44738.43861
PM7_Dipole_Debye	4.69645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	359.27
PM7_COSMO_Volue_cubic_ang	478.88
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	2.9617143929643928
OPENEYE_Name	(2~{S})-2-[(7~{R},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-7-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CC(C3C2C(CC4(C3CC(C4(C(C=O)O)O)C)C)O)Cl)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)O
InChI	1/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,10-11,14-19,26-28H,6,8-9H2,1-3H3
InChI_3D	1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,10-11,14-19,26-28H,6,8-9H2,1-3H3/t11-,14+,15-,16+,17-,18-,19+,20+,21+,22+/m1/s1
AuxInfo	1/0/N:19,20,21,1,3,8,2,7,9,22,13,4,5,10,15,14,6,11,12,16,18,17,28,27,23,25,24,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;;;s8;s10;s11;s8;s9s12;s7s11;s3s4s12;s6s13;s9s10s17;s13;s16;s18;s6;d5;s6;s14;s17;d22;s15;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4748,.0023,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;3.8155,-.9379,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;6.2659,2.9853,0;2.4257,2.9894,0;3.9673,.0885,0;7.9036,2.6995,0;7.7271,1.7152,0;8.3075,2.1191,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;
Duplicates	DB00240_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00240_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00240_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00240_t1.sdf