CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3899 (1550)

Formula C₂₁H₃₄O₅

MW 366.5

InChIKey JXCOSKURGJMQSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.6533

PSA 97.99

MR 98.9702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.07116

PM7_Total_Energy_ev -4516.43679

PM7_Electronic_Energy_ev -41603.48217

PM7_Dipole_Debye 2.88544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev 0.896

PM7_COSMO_Area_square_ang 350.08

PM7_COSMO_Volue_cubic_ang 455.01

PM7_Electron_Affinity_ev -0.896

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 10.581

PM7_Global_Hardness_ev 5.2905

PM7_Global_Softness_ev 0.18901805122389187

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.322625

PM7_Electrophilicity_ev 1.82512335790568

OPENEYE_Name (3~{R},5~{R},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-[(1~{S})-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-11-one

SMILES C1(=O)CC2(C(CCC2(C(CO)O)O)C3C1C4(CCC(CC4CC3)O)C)C

Canonical_SMILES OC[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O

InChI 1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3

InChI_3D 1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,18,3,4,6,5,7,8,9,2,20,11,14,12,13,1,21,10,16,15,17,25,23,22,26,24/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s6;s5;;s1;s3s9;s4s10;s5s12;s6s9;s2s13;s7s10s11;s8s15;s15;s16;;s17s20;d1;s14;s17;s20;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;s26;/rC:2.5967,2.5196,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2187,3.0279,0;5.2163,2.0206,0;1.7356,2.7556,0;6.9904,5.1312,0;6.3461,4.3663,0;1.7301,3.0186,0;-.5953,-1.6456,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;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;6.5915,1.5054,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;7.3728,4.809,0;6.608,5.4533,0;5.9637,4.6885,0;-1.0876,-1.7334,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;

Duplicates ChEBI3899;ChEBI175712;ChEBI184935;ChEBI185262

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3899.sdf

Formula	C₂₁H₃₄O₅
MW	366.5
InChIKey	JXCOSKURGJMQSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.6533
PSA	97.99
MR	98.9702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.07116
PM7_Total_Energy_ev	-4516.43679
PM7_Electronic_Energy_ev	-41603.48217
PM7_Dipole_Debye	2.88544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	0.896
PM7_COSMO_Area_square_ang	350.08
PM7_COSMO_Volue_cubic_ang	455.01
PM7_Electron_Affinity_ev	-0.896
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	10.581
PM7_Global_Hardness_ev	5.2905
PM7_Global_Softness_ev	0.18901805122389187
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.322625
PM7_Electrophilicity_ev	1.82512335790568
OPENEYE_Name	(3~{R},5~{R},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-[(1~{S})-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-11-one
SMILES	C1(=O)CC2(C(CCC2(C(CO)O)O)C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	OC[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
InChI	1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3
InChI_3D	1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,18,3,4,6,5,7,8,9,2,20,11,14,12,13,1,21,10,16,15,17,25,23,22,26,24/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s6;s5;;s1;s3s9;s4s10;s5s12;s6s9;s2s13;s7s10s11;s8s15;s15;s16;;s17s20;d1;s14;s17;s20;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;s26;/rC:2.5967,2.5196,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2187,3.0279,0;5.2163,2.0206,0;1.7356,2.7556,0;6.9904,5.1312,0;6.3461,4.3663,0;1.7301,3.0186,0;-.5953,-1.6456,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;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;6.5915,1.5054,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;7.3728,4.809,0;6.608,5.4533,0;5.9637,4.6885,0;-1.0876,-1.7334,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;
Duplicates	ChEBI3899;ChEBI175712;ChEBI184935;ChEBI185262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3899.sdf