CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12499_t1 (10261)

Formula C₂₄H₃₄O₅

MW 402.53

InChIKey BMWVIDKHHMRVRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.7701

PSA 80.67

MR 110.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.9041

PM7_Total_Energy_ev -4884.33105

PM7_Electronic_Energy_ev -46328.46544

PM7_Dipole_Debye 2.1837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 390.79

PM7_COSMO_Volue_cubic_ang 505.02

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.496582991698268

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] propanoate

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(C=O)O)OC(=O)CC)C

Canonical_SMILES CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)[C@@H](C=O)O

InChI 1/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13-14,17-20,27H,4-12H2,1-3H3

InChI_3D 1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13-14,17-20,27H,4-12H2,1-3H3/t17-,18+,19+,20-,22+,23+,24+/m1/s1

AuxInfo 1/0/N:22,20,21,24,6,8,7,11,10,9,13,12,1,23,2,3,14,15,16,4,5,17,19,18,28,25,26,27,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s2s9s15;s4s12;s13s16s18;s17;s19;;s4;s5s22;d3;s4;d5;d23;s5s18;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;8.6191,5.7205,0;3.4464,5.1306,0;7.9748,4.9556,0;-.8653,-.5013,0;4.8555,5.0105,0;7.6708,3.2505,0;2.4619,4.9548,0;6.3461,4.3663,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.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;3.6163,5.6008,0;8.3572,4.6335,0;7.5924,5.2778,0;4.7675,5.5027,0;

Duplicates DB12499_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12499_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12499_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12499_t1.sdf

Formula	C₂₄H₃₄O₅
MW	402.53
InChIKey	BMWVIDKHHMRVRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.7701
PSA	80.67
MR	110.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.9041
PM7_Total_Energy_ev	-4884.33105
PM7_Electronic_Energy_ev	-46328.46544
PM7_Dipole_Debye	2.1837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	390.79
PM7_COSMO_Volue_cubic_ang	505.02
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.496582991698268
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(C=O)O)OC(=O)CC)C
Canonical_SMILES	CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)[C@@H](C=O)O
InChI	1/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13-14,17-20,27H,4-12H2,1-3H3
InChI_3D	1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13-14,17-20,27H,4-12H2,1-3H3/t17-,18+,19+,20-,22+,23+,24+/m1/s1
AuxInfo	1/0/N:22,20,21,24,6,8,7,11,10,9,13,12,1,23,2,3,14,15,16,4,5,17,19,18,28,25,26,27,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s2s9s15;s4s12;s13s16s18;s17;s19;;s4;s5s22;d3;s4;d5;d23;s5s18;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;8.6191,5.7205,0;3.4464,5.1306,0;7.9748,4.9556,0;-.8653,-.5013,0;4.8555,5.0105,0;7.6708,3.2505,0;2.4619,4.9548,0;6.3461,4.3663,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.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;3.6163,5.6008,0;8.3572,4.6335,0;7.5924,5.2778,0;4.7675,5.5027,0;
Duplicates	DB12499_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12499_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12499_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12499_t1.sdf