CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15114_t1 (12248)

Formula C₂₂H₂₈O₄

MW 356.46

InChIKey AYLGLCAGALANKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.7513

PSA 74.6

MR 100.232

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.28776

PM7_Total_Energy_ev -4260.89201

PM7_Electronic_Energy_ev -37664.253

PM7_Dipole_Debye 4.86502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 345.87

PM7_COSMO_Volue_cubic_ang 441.38

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.8561768847487

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

SMILES C1=CC2(C(=CC1=O)CCC3C2=CCC4(C3CC(C4(C(C=O)O)O)C)C)C

Canonical_SMILES O=C[C@H]([C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C)O

InChI 1/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11-13,16,18-19,25-26H,4-5,9-10H2,1-3H3

InChI_3D 1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11-13,16,18-19,25-26H,4-5,9-10H2,1-3H3/t13-,16-,18+,19-,20+,21+,22+/m1/s1

AuxInfo 1/0/N:19,20,21,10,11,1,4,3,9,12,2,22,15,5,7,13,6,14,8,16,18,17,26,23,24,25/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1s2;;s4;s5;s10;;s6s11;s12s13;s12;s3s5s6;s8s15;s9s14s17;s15;s16;s18;s8;d7;s8;s17;d22;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;4.0908,4.366,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;1.7356,2.7556,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.1634,2.7691,0;3.7085,4.0437,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;7.7271,1.7152,0;7.9036,2.6995,0;8.3075,2.1191,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;

Duplicates DB15114_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15114_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15114_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15114_t1.sdf

Formula	C₂₂H₂₈O₄
MW	356.46
InChIKey	AYLGLCAGALANKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.7513
PSA	74.6
MR	100.232
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.28776
PM7_Total_Energy_ev	-4260.89201
PM7_Electronic_Energy_ev	-37664.253
PM7_Dipole_Debye	4.86502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	345.87
PM7_COSMO_Volue_cubic_ang	441.38
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.8561768847487
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(8~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2=CCC4(C3CC(C4(C(C=O)O)O)C)C)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C)O
InChI	1/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11-13,16,18-19,25-26H,4-5,9-10H2,1-3H3
InChI_3D	1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11-13,16,18-19,25-26H,4-5,9-10H2,1-3H3/t13-,16-,18+,19-,20+,21+,22+/m1/s1
AuxInfo	1/0/N:19,20,21,10,11,1,4,3,9,12,2,22,15,5,7,13,6,14,8,16,18,17,26,23,24,25/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1s2;;s4;s5;s10;;s6s11;s12s13;s12;s3s5s6;s8s15;s9s14s17;s15;s16;s18;s8;d7;s8;s17;d22;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;4.0908,4.366,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;1.7356,2.7556,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.1634,2.7691,0;3.7085,4.0437,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;7.7271,1.7152,0;7.9036,2.6995,0;8.3075,2.1191,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;
Duplicates	DB15114_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15114_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15114_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15114_t1.sdf