CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190350 (104418)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey RZGBUYPXUNUTNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.7625

PSA 57.53

MR 125.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.23551

PM7_Total_Energy_ev -4825.85795

PM7_Electronic_Energy_ev -48870.01852

PM7_Dipole_Debye 5.33357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev 0.972

PM7_COSMO_Area_square_ang 444.83

PM7_COSMO_Volue_cubic_ang 572.34

PM7_Electron_Affinity_ev -0.972

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 10.734

PM7_Global_Hardness_ev 5.367

PM7_Global_Softness_ev 0.1863238308179616

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -1.34175

PM7_Electrophilicity_ev 1.7995178870877586

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

SMILES C1(=O)CCC2(C(C1)CC(C3C2CCC4(C3CCC4C(C)CCCC(C)(C)O)C)O)C

Canonical_SMILES O=C1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C

InChI 1/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-18,20-24,29-30H,6-16H2,1-5H3

InChI_3D 1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-18,20-24,29-30H,6-16H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,26+,27-/m1/s1

AuxInfo 1/0/N:20,21,22,18,19,23,24,7,5,2,6,25,4,8,3,9,26,10,1,14,11,12,15,13,27,16,17,28,29,30/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;;s3s9;s5;s6;s11s12;s7;s9s13;s4s10s12;s8s11s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;d1;s15;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6037,-.4989,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-.8653,-.5013,0;4.0711,-1.643,0;2.2775,8.0689,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.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;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;4.5634,-1.7305,0;2.1896,8.5611,0;

Duplicates ChEBI190350

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190350.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	RZGBUYPXUNUTNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.7625
PSA	57.53
MR	125.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.23551
PM7_Total_Energy_ev	-4825.85795
PM7_Electronic_Energy_ev	-48870.01852
PM7_Dipole_Debye	5.33357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	0.972
PM7_COSMO_Area_square_ang	444.83
PM7_COSMO_Volue_cubic_ang	572.34
PM7_Electron_Affinity_ev	-0.972
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	10.734
PM7_Global_Hardness_ev	5.367
PM7_Global_Softness_ev	0.1863238308179616
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-1.34175
PM7_Electrophilicity_ev	1.7995178870877586
OPENEYE_Name	(5~{R},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-7-hydroxy-17-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1)CC(C3C2CCC4(C3CCC4C(C)CCCC(C)(C)O)C)O)C
Canonical_SMILES	O=C1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C
InChI	1/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-18,20-24,29-30H,6-16H2,1-5H3
InChI_3D	1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-18,20-24,29-30H,6-16H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,26+,27-/m1/s1
AuxInfo	1/0/N:20,21,22,18,19,23,24,7,5,2,6,25,4,8,3,9,26,10,1,14,11,12,15,13,27,16,17,28,29,30/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;;s3s9;s5;s6;s11s12;s7;s9s13;s4s10s12;s8s11s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;d1;s15;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6037,-.4989,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-.8653,-.5013,0;4.0711,-1.643,0;2.2775,8.0689,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.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;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;4.5634,-1.7305,0;2.1896,8.5611,0;
Duplicates	ChEBI190350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190350.sdf