CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09015 (8658)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey PBKZPPIHUVSDNM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.8902

PSA 74.6

MR 101.116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.67261

PM7_Total_Energy_ev -4289.47611

PM7_Electronic_Energy_ev -37765.94295

PM7_Dipole_Debye 5.52908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 358.79

PM7_COSMO_Volue_cubic_ang 450.36

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.8523389126039094

OPENEYE_Name 3-[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]propanoic acid

SMILES C1=CC2C(CCC3(C2CCC3(CCC(=O)O)O)C)C4(C1=CC(=O)CC4)C

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

InChI 1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

AuxInfo 1/1/N:19,20,1,3,7,9,10,21,8,11,12,22,2,4,5,13,14,15,6,16,17,18,23,24,25,26/E:(24,25)/F:19,20,1,3,7,9,10,21,8,11,12,22,2,4,5,13,14,15,6,16,17,18,23,25,24,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;;s9;s10;s3;s9s13;s10s13;s4s8s14;s11s15;s12s17;s16;s17;s6;s18s21;d5;d6;s6;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:2.6037,-.4989,0;.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;;2.8019,5.8952,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;3.1418,6.8357,0;1.8175,5.7194,0;6.3461,4.3663,0;2.6036,-.9989,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;4.4732,4.6882,0;1.4952,6.1017,0;6.176,4.8365,0;

Duplicates DB09015

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09015.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09015.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09015.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	PBKZPPIHUVSDNM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.8902
PSA	74.6
MR	101.116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.67261
PM7_Total_Energy_ev	-4289.47611
PM7_Electronic_Energy_ev	-37765.94295
PM7_Dipole_Debye	5.52908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	358.79
PM7_COSMO_Volue_cubic_ang	450.36
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.8523389126039094
OPENEYE_Name	3-[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILES	C1=CC2C(CCC3(C2CCC3(CCC(=O)O)O)C)C4(C1=CC(=O)CC4)C
Canonical_SMILES	OC(=O)CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C
InChI	1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1
AuxInfo	1/1/N:19,20,1,3,7,9,10,21,8,11,12,22,2,4,5,13,14,15,6,16,17,18,23,24,25,26/E:(24,25)/F:19,20,1,3,7,9,10,21,8,11,12,22,2,4,5,13,14,15,6,16,17,18,23,25,24,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;;s9;s10;s3;s9s13;s10s13;s4s8s14;s11s15;s12s17;s16;s17;s6;s18s21;d5;d6;s6;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:2.6037,-.4989,0;.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;;2.8019,5.8952,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;3.1418,6.8357,0;1.8175,5.7194,0;6.3461,4.3663,0;2.6036,-.9989,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;4.4732,4.6882,0;1.4952,6.1017,0;6.176,4.8365,0;
Duplicates	DB09015
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09015.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09015.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09015.sdf