CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187971 (102335)

Formula C₃₁H₅₂O₃

MW 472.75

InChIKey GAIYBUOCJZWXJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.71

logP 7.0748

PSA 49.69

MR 144.654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.31748

PM7_Total_Energy_ev -5396.76523

PM7_Electronic_Energy_ev -60455.8709

PM7_Dipole_Debye 4.74989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev 0.906

PM7_COSMO_Area_square_ang 480.35

PM7_COSMO_Volue_cubic_ang 649.82

PM7_Electron_Affinity_ev -0.906

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 10.139

PM7_Global_Hardness_ev 5.0695

PM7_Global_Softness_ev 0.19725811223986586

PM7_Chemical_Potential_ev -4.1635

PM7_Electronigativity_ev 4.1635

PM7_Back_Donation_Energy_ev -1.267375

PM7_Electrophilicity_ev 1.7097082799092613

OPENEYE_Name (3~{S},5~{S},9~{S},10~{S},13~{R},15~{R},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-9-methoxy-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,15-diol

SMILES C12=C3C(CC(C3(CCC1(C4(CCC(C(=C)C4CC2)O)C)OC)C)C(C)CCC(CC)C(C)C)O

Canonical_SMILES CC[C@H](C(C)C)CC[C@H]([C@H]1C[C@H](C2=C3[C@@](CC[C@]12C)(OC)[C@@]1(C)CC[C@@H](C(=C)[C@@H]1CC3)O)O)C

InChI 1/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3

InChI_3D 1S/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3/t20-,22+,23+,25-,26+,27-,29-,30+,31-/m1/s1

AuxInfo 1/0/N:21,23,24,22,4,19,20,25,26,27,28,6,5,7,10,8,9,11,30,29,3,31,13,1,15,14,12,2,16,18,17,33,32,34/E:(2,3)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;;s8;s7;;s2s11;s3s6;s3s7;s11;s2s8s15;s1s9;s10s13s17;s16;s18;;;;;;s21;;s27;s15s22s27;s23s24;s26s28s30;s12;s14;s17s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;/rC:3.4759,1.0071,0;4.3477,1.5084,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;2.5967,2.5196,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;8.157,4.1967,0;3.9297,4.5571,0;6.9882,7.1351,0;5.5791,7.2552,0;4.9825,.1369,0;7.5125,4.9614,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;6.2236,6.4906,0;6.8681,5.726,0;7.0915,1.5048,0;-.3402,-.9404,0;4.1166,.6371,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.0908,1.0061,0;1.3044,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;7.7747,3.8745,0;8.5393,4.519,0;8.4793,3.8144,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3104,6.7528,0;6.6659,7.5174,0;7.3705,7.4573,0;5.9614,7.5775,0;5.1968,6.933,0;5.2568,7.6375,0;5.2326,.5699,0;4.7325,-.2961,0;5.4155,-.1132,0;7.8949,5.2836,0;7.1302,4.6391,0;5.6611,4.0547,0;5.0166,4.8193,0;6.4257,4.6992,0;5.7812,5.4638,0;4.1919,3.4703,0;5.8413,6.1683,0;7.2504,6.0482,0;7.3409,1.0715,0;-.8324,-1.0281,0;

Duplicates ChEBI187971

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187971.sdf

Formula	C₃₁H₅₂O₃
MW	472.75
InChIKey	GAIYBUOCJZWXJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.71
logP	7.0748
PSA	49.69
MR	144.654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.31748
PM7_Total_Energy_ev	-5396.76523
PM7_Electronic_Energy_ev	-60455.8709
PM7_Dipole_Debye	4.74989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	0.906
PM7_COSMO_Area_square_ang	480.35
PM7_COSMO_Volue_cubic_ang	649.82
PM7_Electron_Affinity_ev	-0.906
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	10.139
PM7_Global_Hardness_ev	5.0695
PM7_Global_Softness_ev	0.19725811223986586
PM7_Chemical_Potential_ev	-4.1635
PM7_Electronigativity_ev	4.1635
PM7_Back_Donation_Energy_ev	-1.267375
PM7_Electrophilicity_ev	1.7097082799092613
OPENEYE_Name	(3~{S},5~{S},9~{S},10~{S},13~{R},15~{R},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-9-methoxy-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,15-diol
SMILES	C12=C3C(CC(C3(CCC1(C4(CCC(C(=C)C4CC2)O)C)OC)C)C(C)CCC(CC)C(C)C)O
Canonical_SMILES	CC[C@H](C(C)C)CC[C@H]([C@H]1C[C@H](C2=C3[C@@](CC[C@]12C)(OC)[C@@]1(C)CC[C@@H](C(=C)[C@@H]1CC3)O)O)C
InChI	1/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3
InChI_3D	1S/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3/t20-,22+,23+,25-,26+,27-,29-,30+,31-/m1/s1
AuxInfo	1/0/N:21,23,24,22,4,19,20,25,26,27,28,6,5,7,10,8,9,11,30,29,3,31,13,1,15,14,12,2,16,18,17,33,32,34/E:(2,3)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;;s8;s7;;s2s11;s3s6;s3s7;s11;s2s8s15;s1s9;s10s13s17;s16;s18;;;;;;s21;;s27;s15s22s27;s23s24;s26s28s30;s12;s14;s17s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;/rC:3.4759,1.0071,0;4.3477,1.5084,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;2.5967,2.5196,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;8.157,4.1967,0;3.9297,4.5571,0;6.9882,7.1351,0;5.5791,7.2552,0;4.9825,.1369,0;7.5125,4.9614,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;6.2236,6.4906,0;6.8681,5.726,0;7.0915,1.5048,0;-.3402,-.9404,0;4.1166,.6371,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.0908,1.0061,0;1.3044,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;7.7747,3.8745,0;8.5393,4.519,0;8.4793,3.8144,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3104,6.7528,0;6.6659,7.5174,0;7.3705,7.4573,0;5.9614,7.5775,0;5.1968,6.933,0;5.2568,7.6375,0;5.2326,.5699,0;4.7325,-.2961,0;5.4155,-.1132,0;7.8949,5.2836,0;7.1302,4.6391,0;5.6611,4.0547,0;5.0166,4.8193,0;6.4257,4.6992,0;5.7812,5.4638,0;4.1919,3.4703,0;5.8413,6.1683,0;7.2504,6.0482,0;7.3409,1.0715,0;-.8324,-1.0281,0;
Duplicates	ChEBI187971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187971.sdf