CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186969_s0_t0 (101436)

Formula C₂₇H₄₈O₄

MW 436.67

InChIKey NHNHDZACHWAKJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.3826

PSA 80.92

MR 127.574

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.64982

PM7_Total_Energy_ev -5147.76991

PM7_Electronic_Energy_ev -53094.57701

PM7_Dipole_Debye 2.56862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.233

PM7_LUMO_Energy_ev 2.734

PM7_COSMO_Area_square_ang 457.83

PM7_COSMO_Volue_cubic_ang 585.82

PM7_Electron_Affinity_ev -2.734

PM7_Ionization_Energy_ev 10.233

PM7_Energy_Gap_ev 12.967

PM7_Global_Hardness_ev 6.4835

PM7_Global_Softness_ev 0.1542376802652888

PM7_Chemical_Potential_ev -3.7495

PM7_Electronigativity_ev 3.7495

PM7_Back_Donation_Energy_ev -1.620875

PM7_Electrophilicity_ev 1.0841945129945245

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

SMILES C1CC2(C(CC(C2C(C)CCCC(C)CO)O)C3C1C4(CCC(CC4CC3O)O)C)C

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

InChI 1/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3

InChI_3D 1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,6,7,25,27,26,9,13,8,10,14,15,11,12,16,17,31,28,29,30/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s1;s5s6;s7;s8s10;;s2s5;s6s11;s7s12;s4s8s9;s3s10s12;s16;s17;;;;s22;s22;;s12s20s23;s21s24s25;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.6986,4.158,0;8.6785,8.2329,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.8871,8.0308,0;6.1225,7.3863,0;6.1826,8.0908,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;8.2362,7.2061,0;7.5917,7.9707,0;3.7085,4.0437,0;7.4716,6.5616,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;7.1914,4.2426,0;9.1488,8.0629,0;

Duplicates ChEBI186969_s0_t0;ChEBI186969_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186969_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186969_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186969_s0_t0.sdf

Formula	C₂₇H₄₈O₄
MW	436.67
InChIKey	NHNHDZACHWAKJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.3826
PSA	80.92
MR	127.574
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.64982
PM7_Total_Energy_ev	-5147.76991
PM7_Electronic_Energy_ev	-53094.57701
PM7_Dipole_Debye	2.56862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.233
PM7_LUMO_Energy_ev	2.734
PM7_COSMO_Area_square_ang	457.83
PM7_COSMO_Volue_cubic_ang	585.82
PM7_Electron_Affinity_ev	-2.734
PM7_Ionization_Energy_ev	10.233
PM7_Energy_Gap_ev	12.967
PM7_Global_Hardness_ev	6.4835
PM7_Global_Softness_ev	0.1542376802652888
PM7_Chemical_Potential_ev	-3.7495
PM7_Electronigativity_ev	3.7495
PM7_Back_Donation_Energy_ev	-1.620875
PM7_Electrophilicity_ev	1.0841945129945245
OPENEYE_Name	(3~{R},5~{S},7~{R},8~{S},9~{S},10~{R},13~{S},14~{R},16~{R},17~{R})-17-[(1~{S},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,16-triol
SMILES	C1CC2(C(CC(C2C(C)CCCC(C)CO)O)C3C1C4(CCC(CC4CC3O)O)C)C
Canonical_SMILES	OC[C@H](CCC[C@@H]([C@H]1[C@H](O)C[C@H]2[C@]1(C)CC[C@H]1[C@@H]2[C@H](O)C[C@H]2[C@@]1(C)CC[C@H](C2)O)C)C
InChI	1/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3
InChI_3D	1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,6,7,25,27,26,9,13,8,10,14,15,11,12,16,17,31,28,29,30/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s1;s5s6;s7;s8s10;;s2s5;s6s11;s7s12;s4s8s9;s3s10s12;s16;s17;;;;s22;s22;;s12s20s23;s21s24s25;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.6986,4.158,0;8.6785,8.2329,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.8871,8.0308,0;6.1225,7.3863,0;6.1826,8.0908,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;8.2362,7.2061,0;7.5917,7.9707,0;3.7085,4.0437,0;7.4716,6.5616,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;7.1914,4.2426,0;9.1488,8.0629,0;
Duplicates	ChEBI186969_s0_t0;ChEBI186969_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186969_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186969_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186969_s0_t0.sdf