CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180922 (96699)

Formula C₂₁H₃₀O₆

MW 378.46

InChIKey QKRMHDGBPFZEAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.3202

PSA 118.22

MR 99.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.8428

PM7_Total_Energy_ev -4756.20217

PM7_Electronic_Energy_ev -42477.51218

PM7_Dipole_Debye 7.81018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 355.81

PM7_COSMO_Volue_cubic_ang 456.16

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 9.306

PM7_Global_Hardness_ev 4.653

PM7_Global_Softness_ev 0.2149151085321298

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -1.16325

PM7_Electrophilicity_ev 2.821338491295938

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

SMILES C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(CO)O)O)C)O)O)C

Canonical_SMILES OC[C@H]([C@@]1(O)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)O)O

InChI 1/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3

InChI_3D 1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:18,19,1,6,3,7,2,8,9,20,5,12,11,4,10,14,21,13,15,16,17,26,22,23,24,27,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s6;;;s4s8;s6;s8s11;s12;s9s13;s3s4s13;s9s11;s7s16;s15;s16;;s17s20;d5;s10;s14;s17;s20;s21;s1;s2;s3;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;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;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;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;6.3461,4.3663,0;-.8653,-.5013,0;3.7278,-1.8401,0;1.9981,4.1641,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;-.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;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;.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;7.3728,4.809,0;6.608,5.4533,0;5.9637,4.6885,0;3.5565,-2.3099,0;1.5057,4.2509,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;

Duplicates ChEBI180922;ChEBI180923;ChEBI180924

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180922.sdf

Formula	C₂₁H₃₀O₆
MW	378.46
InChIKey	QKRMHDGBPFZEAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.3202
PSA	118.22
MR	99.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.8428
PM7_Total_Energy_ev	-4756.20217
PM7_Electronic_Energy_ev	-42477.51218
PM7_Dipole_Debye	7.81018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	355.81
PM7_COSMO_Volue_cubic_ang	456.16
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	9.306
PM7_Global_Hardness_ev	4.653
PM7_Global_Softness_ev	0.2149151085321298
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-1.16325
PM7_Electrophilicity_ev	2.821338491295938
OPENEYE_Name	(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-[(1~{R})-1,2-dihydroxyethyl]-6,11,17-trihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(CO)O)O)C)O)O)C
Canonical_SMILES	OC[C@H]([C@@]1(O)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)O)O
InChI	1/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3
InChI_3D	1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:18,19,1,6,3,7,2,8,9,20,5,12,11,4,10,14,21,13,15,16,17,26,22,23,24,27,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s6;;;s4s8;s6;s8s11;s12;s9s13;s3s4s13;s9s11;s7s16;s15;s16;;s17s20;d5;s10;s14;s17;s20;s21;s1;s2;s3;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;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;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;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;6.3461,4.3663,0;-.8653,-.5013,0;3.7278,-1.8401,0;1.9981,4.1641,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;-.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;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;.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;7.3728,4.809,0;6.608,5.4533,0;5.9637,4.6885,0;3.5565,-2.3099,0;1.5057,4.2509,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;
Duplicates	ChEBI180922;ChEBI180923;ChEBI180924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180922.sdf