CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48700_s0_t0 (14094)

Formula C₂₇H₄₈O₃

MW 420.67

InChIKey VDKSIHRRZLCAGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.4102

PSA 60.69

MR 126.412

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.55217

PM7_Total_Energy_ev -4852.76464

PM7_Electronic_Energy_ev -50351.23968

PM7_Dipole_Debye 4.57036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.007

PM7_LUMO_Energy_ev 3.001

PM7_COSMO_Area_square_ang 447.6

PM7_COSMO_Volue_cubic_ang 574.61

PM7_Electron_Affinity_ev -3.001

PM7_Ionization_Energy_ev 10.007

PM7_Energy_Gap_ev 13.008

PM7_Global_Hardness_ev 6.504

PM7_Global_Softness_ev 0.15375153751537515

PM7_Chemical_Potential_ev -3.503

PM7_Electronigativity_ev 3.503

PM7_Back_Donation_Energy_ev -1.626

PM7_Electrophilicity_ev 0.9433432503075031

OPENEYE_Name (3~{R},5~{S},7~{R},8~{S},9~{R},10~{S},13~{S},14~{S},17~{R})-17-[(1~{S},4~{S})-4-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-diol

SMILES C1CC(C2(C1C3C(CC2)C4(CCC(CC4CC3O)O)C)C)C(C)CCC(C(C)C)O

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

InChI 1/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3

InChI_3D 1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,27-/m0/s1

AuxInfo 1/0/N:21,22,20,18,19,23,3,1,24,4,2,6,5,7,8,26,25,11,14,13,9,10,27,15,12,16,17,28,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s8;s9s10;s3;s4s7;s8s12;s6s10s11;s5s9s13;s16;s17;;;;;s23;s13s20s23;s21s22;s24s26;s14;s15;s27;s1;s1;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;s26;s27;s28;s29;s30;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;3.5665,6.5397,0;3.6866,7.9488,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.5953,-1.6456,0;4.0711,-1.643,0;5.7402,7.0641,0;6.5915,1.5054,0;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;-.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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;3.8887,6.1574,0;3.2443,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;4.5332,5.3928,0;5.1777,4.6282,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;5.6523,7.5563,0;

Duplicates ChEBI48700_s0_t0;ChEBI48700_s0_t1;ChEBI63831_t0;ChEBI63831_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48700_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48700_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48700_s0_t0.sdf

Formula	C₂₇H₄₈O₃
MW	420.67
InChIKey	VDKSIHRRZLCAGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.4102
PSA	60.69
MR	126.412
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.55217
PM7_Total_Energy_ev	-4852.76464
PM7_Electronic_Energy_ev	-50351.23968
PM7_Dipole_Debye	4.57036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.007
PM7_LUMO_Energy_ev	3.001
PM7_COSMO_Area_square_ang	447.6
PM7_COSMO_Volue_cubic_ang	574.61
PM7_Electron_Affinity_ev	-3.001
PM7_Ionization_Energy_ev	10.007
PM7_Energy_Gap_ev	13.008
PM7_Global_Hardness_ev	6.504
PM7_Global_Softness_ev	0.15375153751537515
PM7_Chemical_Potential_ev	-3.503
PM7_Electronigativity_ev	3.503
PM7_Back_Donation_Energy_ev	-1.626
PM7_Electrophilicity_ev	0.9433432503075031
OPENEYE_Name	(3~{R},5~{S},7~{R},8~{S},9~{R},10~{S},13~{S},14~{S},17~{R})-17-[(1~{S},4~{S})-4-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-diol
SMILES	C1CC(C2(C1C3C(CC2)C4(CCC(CC4CC3O)O)C)C)C(C)CCC(C(C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@H]2[C@H](CC[C@@H](C(C)C)O)C)C)O)C
InChI	1/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3
InChI_3D	1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,27-/m0/s1
AuxInfo	1/0/N:21,22,20,18,19,23,3,1,24,4,2,6,5,7,8,26,25,11,14,13,9,10,27,15,12,16,17,28,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s8;s9s10;s3;s4s7;s8s12;s6s10s11;s5s9s13;s16;s17;;;;;s23;s13s20s23;s21s22;s24s26;s14;s15;s27;s1;s1;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;s26;s27;s28;s29;s30;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;3.5665,6.5397,0;3.6866,7.9488,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.5953,-1.6456,0;4.0711,-1.643,0;5.7402,7.0641,0;6.5915,1.5054,0;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;-.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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;3.8887,6.1574,0;3.2443,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;4.5332,5.3928,0;5.1777,4.6282,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;5.6523,7.5563,0;
Duplicates	ChEBI48700_s0_t0;ChEBI48700_s0_t1;ChEBI63831_t0;ChEBI63831_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48700_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48700_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48700_s0_t0.sdf