CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187967 (102331)

Formula C₂₇H₄₆O₄

MW 434.66

InChIKey ZOZJTXMHMMUIAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 10

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 4.38

logP 4.7333

PSA 77.76

MR 126.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.46521

PM7_Total_Energy_ev -5121.02864

PM7_Electronic_Energy_ev -52356.17796

PM7_Dipole_Debye 6.2653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev 0.97

PM7_COSMO_Area_square_ang 449.01

PM7_COSMO_Volue_cubic_ang 583.74

PM7_Electron_Affinity_ev -0.97

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 10.737

PM7_Global_Hardness_ev 5.3685

PM7_Global_Softness_ev 0.18627177051317872

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.342125

PM7_Electrophilicity_ev 1.801881554437925

OPENEYE_Name (5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-7,12-dihydroxy-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(C3C2CC(C4(C3CCC4C(C)CCCC(C)(C)O)C)O)O)C

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

InChI 1/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3

InChI_3D 1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3/t16-,17+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/0/N:20,21,22,18,19,23,24,6,5,2,25,4,3,7,8,26,9,1,13,10,11,14,15,12,27,16,17,28,29,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s3s7;s5;s8;s10s11;s6;s7s12;s8;s4s9s11;s10s13s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;d1;s14;s15;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;2.5967,2.5196,0;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;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.8653,-.5013,0;4.0711,-1.643,0;2.3515,4.366,0;7.7938,6.1793,0;-.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;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;4.5634,-1.7305,0;1.859,4.28,0;8.286,6.2672,0;

Duplicates ChEBI187967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187967.sdf

Formula	C₂₇H₄₆O₄
MW	434.66
InChIKey	ZOZJTXMHMMUIAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	10
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	4.38
logP	4.7333
PSA	77.76
MR	126.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.46521
PM7_Total_Energy_ev	-5121.02864
PM7_Electronic_Energy_ev	-52356.17796
PM7_Dipole_Debye	6.2653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	0.97
PM7_COSMO_Area_square_ang	449.01
PM7_COSMO_Volue_cubic_ang	583.74
PM7_Electron_Affinity_ev	-0.97
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	10.737
PM7_Global_Hardness_ev	5.3685
PM7_Global_Softness_ev	0.18627177051317872
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.342125
PM7_Electrophilicity_ev	1.801881554437925
OPENEYE_Name	(5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-7,12-dihydroxy-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(C3C2CC(C4(C3CCC4C(C)CCCC(C)(C)O)C)O)O)C
Canonical_SMILES	O=C1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C
InChI	1/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3
InChI_3D	1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3/t16-,17+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/0/N:20,21,22,18,19,23,24,6,5,2,25,4,3,7,8,26,9,1,13,10,11,14,15,12,27,16,17,28,29,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s3s7;s5;s8;s10s11;s6;s7s12;s8;s4s9s11;s10s13s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;d1;s14;s15;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;2.5967,2.5196,0;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;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.8653,-.5013,0;4.0711,-1.643,0;2.3515,4.366,0;7.7938,6.1793,0;-.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;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;4.5634,-1.7305,0;1.859,4.28,0;8.286,6.2672,0;
Duplicates	ChEBI187967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187967.sdf