CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14643 (11932)

Formula C₂₇H₃₆O₇

MW 472.58

InChIKey DALKLAYLIPSCQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.3353

PSA 106.97

MR 126.149

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.20708

PM7_Total_Energy_ev -5870.03596

PM7_Electronic_Energy_ev -58474.83179

PM7_Dipole_Debye 2.71259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.817

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 455.73

PM7_COSMO_Volue_cubic_ang 581.47

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 9.817

PM7_Energy_Gap_ev 9.337

PM7_Global_Hardness_ev 4.6685

PM7_Global_Softness_ev 0.2142015636714148

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.167125

PM7_Electrophilicity_ev 2.838926020134947

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

SMILES C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(=O)COC(=O)C)OC(=O)CC)C)O)C)C

Canonical_SMILES CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)C(=O)COC(=O)C

InChI 1/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3

InChI_3D 1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:25,22,21,23,24,27,1,9,3,10,11,2,12,26,13,7,5,15,14,4,17,6,8,16,18,20,19,30,28,32,29,31,34,33/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s9;;;s4s11;s9;s11s14;s15;s12s16;s3s4s16;s6s10;s12s14s19;s7;s13;s18;s20;;s6;s8s25;d5;d6;d7;d8;s17;s8s19;s7s26;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;7.3306,4.1908,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;3.1418,6.8357,0;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;8.6191,5.7205,0;4.4308,5.3064,0;7.9748,4.9556,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;7.6708,3.2505,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;3.0539,7.3279,0;3.2297,6.3434,0;2.6496,6.7477,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;.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;9.0015,5.3983,0;8.2367,6.0426,0;8.9412,6.1029,0;3.9606,5.4764,0;4.901,5.1365,0;8.3573,4.6335,0;7.5924,5.2778,0;1.5057,4.2509,0;

Duplicates DB14643

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14643.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14643.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14643.sdf

Formula	C₂₇H₃₆O₇
MW	472.58
InChIKey	DALKLAYLIPSCQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.3353
PSA	106.97
MR	126.149
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.20708
PM7_Total_Energy_ev	-5870.03596
PM7_Electronic_Energy_ev	-58474.83179
PM7_Dipole_Debye	2.71259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.817
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	455.73
PM7_COSMO_Volue_cubic_ang	581.47
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	9.817
PM7_Energy_Gap_ev	9.337
PM7_Global_Hardness_ev	4.6685
PM7_Global_Softness_ev	0.2142015636714148
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.167125
PM7_Electrophilicity_ev	2.838926020134947
OPENEYE_Name	[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-(2-acetoxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(=O)COC(=O)C)OC(=O)CC)C)O)C)C
Canonical_SMILES	CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)C(=O)COC(=O)C
InChI	1/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3
InChI_3D	1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:25,22,21,23,24,27,1,9,3,10,11,2,12,26,13,7,5,15,14,4,17,6,8,16,18,20,19,30,28,32,29,31,34,33/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s9;;;s4s11;s9;s11s14;s15;s12s16;s3s4s16;s6s10;s12s14s19;s7;s13;s18;s20;;s6;s8s25;d5;d6;d7;d8;s17;s8s19;s7s26;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;7.3306,4.1908,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;3.1418,6.8357,0;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;8.6191,5.7205,0;4.4308,5.3064,0;7.9748,4.9556,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;7.6708,3.2505,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;3.0539,7.3279,0;3.2297,6.3434,0;2.6496,6.7477,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;.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;9.0015,5.3983,0;8.2367,6.0426,0;8.9412,6.1029,0;3.9606,5.4764,0;4.901,5.1365,0;8.3573,4.6335,0;7.5924,5.2778,0;1.5057,4.2509,0;
Duplicates	DB14643
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14643.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14643.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14643.sdf