CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185850 (100435)

Formula C₂₃H₃₈O₄

MW 378.55

InChIKey SKDHOFYKSFRFMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.1729

PSA 77.76

MR 107.384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.19004

PM7_Total_Energy_ev -4520.67288

PM7_Electronic_Energy_ev -43872.51015

PM7_Dipole_Debye 7.36528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev 0.723

PM7_COSMO_Area_square_ang 375.29

PM7_COSMO_Volue_cubic_ang 493.86

PM7_Electron_Affinity_ev -0.723

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 10.669

PM7_Global_Hardness_ev 5.3345

PM7_Global_Softness_ev 0.18745899334520574

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.333625

PM7_Electrophilicity_ev 1.993245126066173

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

SMILES C(=O)CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C

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

InChI 1/C23H38O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h9,13-21,25-27H,4-8,10-12H2,1-3H3

InChI_3D 1S/C23H38O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h9,13-21,25-27H,4-8,10-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1

AuxInfo 1/0/N:21,19,20,3,2,4,22,5,1,6,7,8,23,10,14,13,9,11,15,16,12,17,18,24,25,26,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;s13s21s22;d1;s14;s15;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;s27;/rC:2.8019,5.8952,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;3.1418,6.8357,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.3097,5.8073,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI185850

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185850.sdf

Formula	C₂₃H₃₈O₄
MW	378.55
InChIKey	SKDHOFYKSFRFMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.1729
PSA	77.76
MR	107.384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.19004
PM7_Total_Energy_ev	-4520.67288
PM7_Electronic_Energy_ev	-43872.51015
PM7_Dipole_Debye	7.36528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	0.723
PM7_COSMO_Area_square_ang	375.29
PM7_COSMO_Volue_cubic_ang	493.86
PM7_Electron_Affinity_ev	-0.723
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	10.669
PM7_Global_Hardness_ev	5.3345
PM7_Global_Softness_ev	0.18745899334520574
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.333625
PM7_Electrophilicity_ev	1.993245126066173
OPENEYE_Name	(3~{R})-3-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]butanal
SMILES	C(=O)CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	O=CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C23H38O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h9,13-21,25-27H,4-8,10-12H2,1-3H3
InChI_3D	1S/C23H38O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h9,13-21,25-27H,4-8,10-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
AuxInfo	1/0/N:21,19,20,3,2,4,22,5,1,6,7,8,23,10,14,13,9,11,15,16,12,17,18,24,25,26,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;s13s21s22;d1;s14;s15;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;s27;/rC:2.8019,5.8952,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;3.1418,6.8357,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.3097,5.8073,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI185850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185850.sdf