CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194328 (107588)

Formula C₃₁H₅₂O₂

MW 456.75

InChIKey FLUVBAXFCMTFEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 7.6975

PSA 40.46

MR 143.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.62396

PM7_Total_Energy_ev -5101.51794

PM7_Electronic_Energy_ev -56384.22078

PM7_Dipole_Debye 2.64076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev 1.209

PM7_COSMO_Area_square_ang 483.25

PM7_COSMO_Volue_cubic_ang 640.63

PM7_Electron_Affinity_ev -1.209

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 9.961

PM7_Global_Hardness_ev 4.9805

PM7_Global_Softness_ev 0.20078305391024998

PM7_Chemical_Potential_ev -3.7715

PM7_Electronigativity_ev 3.7715

PM7_Back_Donation_Energy_ev -1.245125

PM7_Electrophilicity_ev 1.427990387511294

OPENEYE_Name (3~{S},5~{R},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCC(=C)C(C)C)CO

Canonical_SMILES OC[C@]12CC[C@@H]([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)[C@@H](CCC(=C)C(C)C)C

InChI 1/C31H52O2/c1-20(2)21(3)9-10-22(4)23-14-18-31(19-32)25-11-12-26-28(5,6)27(33)15-16-29(26,7)24(25)13-17-30(23,31)8/h20,22-23,26-27,32-33H,3,9-19H2,1-2,4-8H3

InChI_3D 1S/C31H52O2/c1-20(2)21(3)9-10-22(4)23-14-18-31(19-32)25-11-12-26-28(5,6)27(33)15-16-29(26,7)24(25)13-17-30(23,31)8/h20,22-23,26-27,32-33H,3,9-19H2,1-2,4-8H3/t22-,23-,26+,27+,29-,30-,31-/m1/s1

AuxInfo 1/0/N:24,25,3,26,22,23,20,21,27,29,6,7,5,9,10,12,8,11,28,30,4,31,14,1,2,13,15,19,16,18,17,33,32/E:(1,2)(5,6)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5;;;s9;s10;s7;s9;s10;s1s12s13;s2s11;s8s14s17;s13s15;s16;s18;s19;s19;;;;s4;s17;s27;s4s24s25;s14s26s29;s15;s28;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;3.9912,6.2437,0;4.9756,6.4196,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.3751,7.6999,0;5.6555,8.3005,0;3.4464,5.1306,0;5.6201,5.6549,0;4.605,.5421,0;4.8555,5.0105,0;5.3155,7.36,0;4.0908,4.366,0;-1.7237,.3022,0;4.8624,-.4242,0;3.6689,6.626,0;3.8212,5.7735,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;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;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.545,8.1702,0;4.2051,7.2297,0;3.9049,7.8699,0;6.1257,8.1305,0;5.1852,8.4704,0;5.8254,8.7707,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;6.0024,5.9772,0;5.0882,.6707,0;4.1219,.4134,0;5.1777,4.6282,0;4.5332,5.3928,0;5.7858,7.19,0;3.7085,4.0437,0;-2.0447,-.0811,0;5.3451,-.5544,0;

Duplicates ChEBI194328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194328.sdf

Formula	C₃₁H₅₂O₂
MW	456.75
InChIKey	FLUVBAXFCMTFEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	7.6975
PSA	40.46
MR	143.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.62396
PM7_Total_Energy_ev	-5101.51794
PM7_Electronic_Energy_ev	-56384.22078
PM7_Dipole_Debye	2.64076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	1.209
PM7_COSMO_Area_square_ang	483.25
PM7_COSMO_Volue_cubic_ang	640.63
PM7_Electron_Affinity_ev	-1.209
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	9.961
PM7_Global_Hardness_ev	4.9805
PM7_Global_Softness_ev	0.20078305391024998
PM7_Chemical_Potential_ev	-3.7715
PM7_Electronigativity_ev	3.7715
PM7_Back_Donation_Energy_ev	-1.245125
PM7_Electrophilicity_ev	1.427990387511294
OPENEYE_Name	(3~{S},5~{R},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCC(=C)C(C)C)CO
Canonical_SMILES	OC[C@]12CC[C@@H]([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)[C@@H](CCC(=C)C(C)C)C
InChI	1/C31H52O2/c1-20(2)21(3)9-10-22(4)23-14-18-31(19-32)25-11-12-26-28(5,6)27(33)15-16-29(26,7)24(25)13-17-30(23,31)8/h20,22-23,26-27,32-33H,3,9-19H2,1-2,4-8H3
InChI_3D	1S/C31H52O2/c1-20(2)21(3)9-10-22(4)23-14-18-31(19-32)25-11-12-26-28(5,6)27(33)15-16-29(26,7)24(25)13-17-30(23,31)8/h20,22-23,26-27,32-33H,3,9-19H2,1-2,4-8H3/t22-,23-,26+,27+,29-,30-,31-/m1/s1
AuxInfo	1/0/N:24,25,3,26,22,23,20,21,27,29,6,7,5,9,10,12,8,11,28,30,4,31,14,1,2,13,15,19,16,18,17,33,32/E:(1,2)(5,6)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5;;;s9;s10;s7;s9;s10;s1s12s13;s2s11;s8s14s17;s13s15;s16;s18;s19;s19;;;;s4;s17;s27;s4s24s25;s14s26s29;s15;s28;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;3.9912,6.2437,0;4.9756,6.4196,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.3751,7.6999,0;5.6555,8.3005,0;3.4464,5.1306,0;5.6201,5.6549,0;4.605,.5421,0;4.8555,5.0105,0;5.3155,7.36,0;4.0908,4.366,0;-1.7237,.3022,0;4.8624,-.4242,0;3.6689,6.626,0;3.8212,5.7735,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;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;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.545,8.1702,0;4.2051,7.2297,0;3.9049,7.8699,0;6.1257,8.1305,0;5.1852,8.4704,0;5.8254,8.7707,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;6.0024,5.9772,0;5.0882,.6707,0;4.1219,.4134,0;5.1777,4.6282,0;4.5332,5.3928,0;5.7858,7.19,0;3.7085,4.0437,0;-2.0447,-.0811,0;5.3451,-.5544,0;
Duplicates	ChEBI194328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194328.sdf