CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08510 (8118)

Formula C₂₅H₃₈O₅

MW 418.57

InChIKey UVTGFMKBPVLATL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.0109

PSA 80.67

MR 116.57

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.74695

PM7_Total_Energy_ev -5062.94661

PM7_Electronic_Energy_ev -46568.75949

PM7_Dipole_Debye 2.36169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 430.11

PM7_COSMO_Volue_cubic_ang 534.44

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 10.528

PM7_Global_Hardness_ev 5.264

PM7_Global_Softness_ev 0.1899696048632219

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.316

PM7_Electrophilicity_ev 2.073288753799392

OPENEYE_Name 4-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

SMILES C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C)C

Canonical_SMILES O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)CCC(=O)O

InChI 1/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1

AuxInfo 1/1/N:21,23,22,6,7,4,5,24,25,9,8,11,10,12,1,14,18,15,13,16,17,2,3,20,19,26,27,29,28,30/E:(27,28)/F:21,23,22,6,7,4,5,24,25,9,8,11,10,12,1,14,18,15,13,16,17,2,3,20,19,26,29,27,28,30/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;s8;s9;;s1s4;s6s12;s7;s5s15;s8s15;s9s12;s10s13s16;s11s14s17;s1;s19;s20;s2;s3s24;d1;d2;d3;s2;s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:6.3461,4.3663,0;-2.6003,-4.6423,0;-1.5798,-1.8212,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;7.3306,4.1908,0;-1.9561,-5.4071,0;-2.2241,-1.0564,0;-3.5848,-4.8178,0;-.5953,-1.6456,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.79,-3.872,0;-2.7303,-3.5318,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;-3.7549,-5.288,0;

Duplicates DB08510

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08510.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08510.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08510.sdf

Formula	C₂₅H₃₈O₅
MW	418.57
InChIKey	UVTGFMKBPVLATL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.0109
PSA	80.67
MR	116.57
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.74695
PM7_Total_Energy_ev	-5062.94661
PM7_Electronic_Energy_ev	-46568.75949
PM7_Dipole_Debye	2.36169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	430.11
PM7_COSMO_Volue_cubic_ang	534.44
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	10.528
PM7_Global_Hardness_ev	5.264
PM7_Global_Softness_ev	0.1899696048632219
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.316
PM7_Electrophilicity_ev	2.073288753799392
OPENEYE_Name	4-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
SMILES	C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C)C
Canonical_SMILES	O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)CCC(=O)O
InChI	1/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
AuxInfo	1/1/N:21,23,22,6,7,4,5,24,25,9,8,11,10,12,1,14,18,15,13,16,17,2,3,20,19,26,27,29,28,30/E:(27,28)/F:21,23,22,6,7,4,5,24,25,9,8,11,10,12,1,14,18,15,13,16,17,2,3,20,19,26,29,27,28,30/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;s8;s9;;s1s4;s6s12;s7;s5s15;s8s15;s9s12;s10s13s16;s11s14s17;s1;s19;s20;s2;s3s24;d1;d2;d3;s2;s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:6.3461,4.3663,0;-2.6003,-4.6423,0;-1.5798,-1.8212,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;7.3306,4.1908,0;-1.9561,-5.4071,0;-2.2241,-1.0564,0;-3.5848,-4.8178,0;-.5953,-1.6456,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.79,-3.872,0;-2.7303,-3.5318,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;-3.7549,-5.288,0;
Duplicates	DB08510
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08510.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08510.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08510.sdf