CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07891 (7397)

Formula C₂₂H₂₈O₅

MW 372.46

InChIKey YJPIDPAGJSWWBE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.0249

PSA 83.83

MR 102.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.07174

PM7_Total_Energy_ev -4558.50101

PM7_Electronic_Energy_ev -37813.88983

PM7_Dipole_Debye 2.59831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 381.02

PM7_COSMO_Volue_cubic_ang 452.14

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 2.127235725394357

OPENEYE_Name 4-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CCC(=O)O)C)O

Canonical_SMILES OC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1

AuxInfo 1/1/N:20,9,2,10,1,12,13,21,22,11,14,3,5,6,4,15,16,17,18,7,8,19,25,23,26,24,27/E:(24,25)/F:20,9,2,10,1,12,13,21,22,11,14,3,5,6,4,15,16,17,18,7,8,19,25,26,23,24,27/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;s7;s8s21;d7;d8;s6;s7;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.4973,7.6003,0;4.4308,5.3064,0;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;3.1418,6.8357,0;3.7863,6.071,0;1.5129,7.4244,0;5.4152,5.4823,0;-.8653,-.5013,0;2.8373,8.5407,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;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;6.5915,1.5054,0;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;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;-.8646,-1.0013,0;2.515,8.923,0;

Duplicates DB07891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07891.sdf

Formula	C₂₂H₂₈O₅
MW	372.46
InChIKey	YJPIDPAGJSWWBE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.0249
PSA	83.83
MR	102.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.07174
PM7_Total_Energy_ev	-4558.50101
PM7_Electronic_Energy_ev	-37813.88983
PM7_Dipole_Debye	2.59831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	381.02
PM7_COSMO_Volue_cubic_ang	452.14
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	2.127235725394357
OPENEYE_Name	4-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CCC(=O)O)C)O
Canonical_SMILES	OC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
AuxInfo	1/1/N:20,9,2,10,1,12,13,21,22,11,14,3,5,6,4,15,16,17,18,7,8,19,25,23,26,24,27/E:(24,25)/F:20,9,2,10,1,12,13,21,22,11,14,3,5,6,4,15,16,17,18,7,8,19,25,26,23,24,27/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;s7;s8s21;d7;d8;s6;s7;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.4973,7.6003,0;4.4308,5.3064,0;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;3.1418,6.8357,0;3.7863,6.071,0;1.5129,7.4244,0;5.4152,5.4823,0;-.8653,-.5013,0;2.8373,8.5407,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;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;6.5915,1.5054,0;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;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;-.8646,-1.0013,0;2.515,8.923,0;
Duplicates	DB07891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07891.sdf