CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4313 (1689)

Formula C₃₀H₅₂O₂

MW 444.74

InChIKey NLHQJXWYMZLQJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

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 7.74

logP 7.5298

PSA 40.46

MR 138.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.31929

PM7_Total_Energy_ev -4979.1918

PM7_Electronic_Energy_ev -55389.75264

PM7_Dipole_Debye 1.79736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev 1.31

PM7_COSMO_Area_square_ang 462.67

PM7_COSMO_Volue_cubic_ang 620.53

PM7_Electron_Affinity_ev -1.31

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 10.571

PM7_Global_Hardness_ev 5.2855

PM7_Global_Softness_ev 0.1891968593321351

PM7_Chemical_Potential_ev -3.9755

PM7_Electronigativity_ev 3.9755

PM7_Back_Donation_Energy_ev -1.321375

PM7_Electrophilicity_ev 1.4950903651499385

OPENEYE_Name (3~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-17-[(1~{R})-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C(=C(C)C)CCC(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)(C)O

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

InChI 1/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3

InChI_3D 1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:20,21,25,26,23,22,24,27,28,1,3,4,6,5,7,29,10,9,8,2,11,14,13,12,15,19,17,16,18,30,31,32/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s5;s6;s7;s3;s4;s5;s6s11;s7;s9s11;s10s12s13;s8s12s16;s13s15;s2;s2;s16;s17;s18;s19;s19;;s1;s28;s14s27s29;s15;s30;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s27;s28;s28;s29;s29;s31;s32;/rC:6.3847,6.2994,0;6.2089,7.2839,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;.8679,1.5135,0;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;5.2684,7.6238,0;6.9735,7.9283,0;4.605,.5421,0;2.6037,.5088,0;3.4769,2.0071,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;-1.7237,.3022,0;3.3262,3.7215,0;6.8549,6.1295,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;4.7826,2.2695,0;2.1669,1.76,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;-2.0447,-.0811,0;2.856,3.8915,0;

Duplicates ChEBI4313;ChEBI62416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4313.sdf

Formula	C₃₀H₅₂O₂
MW	444.74
InChIKey	NLHQJXWYMZLQJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
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	7.74
logP	7.5298
PSA	40.46
MR	138.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.31929
PM7_Total_Energy_ev	-4979.1918
PM7_Electronic_Energy_ev	-55389.75264
PM7_Dipole_Debye	1.79736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	1.31
PM7_COSMO_Area_square_ang	462.67
PM7_COSMO_Volue_cubic_ang	620.53
PM7_Electron_Affinity_ev	-1.31
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	10.571
PM7_Global_Hardness_ev	5.2855
PM7_Global_Softness_ev	0.1891968593321351
PM7_Chemical_Potential_ev	-3.9755
PM7_Electronigativity_ev	3.9755
PM7_Back_Donation_Energy_ev	-1.321375
PM7_Electrophilicity_ev	1.4950903651499385
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-17-[(1~{R})-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C(=C(C)C)CCC(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)(C)O
Canonical_SMILES	CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C
InChI	1/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3
InChI_3D	1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:20,21,25,26,23,22,24,27,28,1,3,4,6,5,7,29,10,9,8,2,11,14,13,12,15,19,17,16,18,30,31,32/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s5;s6;s7;s3;s4;s5;s6s11;s7;s9s11;s10s12s13;s8s12s16;s13s15;s2;s2;s16;s17;s18;s19;s19;;s1;s28;s14s27s29;s15;s30;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s27;s28;s28;s29;s29;s31;s32;/rC:6.3847,6.2994,0;6.2089,7.2839,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;.8679,1.5135,0;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;5.2684,7.6238,0;6.9735,7.9283,0;4.605,.5421,0;2.6037,.5088,0;3.4769,2.0071,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;-1.7237,.3022,0;3.3262,3.7215,0;6.8549,6.1295,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;4.7826,2.2695,0;2.1669,1.76,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;-2.0447,-.0811,0;2.856,3.8915,0;
Duplicates	ChEBI4313;ChEBI62416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4313.sdf