CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17791 (6634)

Formula C₃₀H₅₀O

MW 426.72

InChIKey MMNYKQIDRZNIKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.49

logP 8.335

PSA 20.23

MR 137.302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.74494

PM7_Total_Energy_ev -4656.78183

PM7_Electronic_Energy_ev -50162.76365

PM7_Dipole_Debye 1.20453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev 1.243

PM7_COSMO_Area_square_ang 466.85

PM7_COSMO_Volue_cubic_ang 609.24

PM7_Electron_Affinity_ev -1.243

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 10.023

PM7_Global_Hardness_ev 5.0115

PM7_Global_Softness_ev 0.199541055572184

PM7_Chemical_Potential_ev -3.7685

PM7_Electronigativity_ev 3.7685

PM7_Back_Donation_Energy_ev -1.252875

PM7_Electrophilicity_ev 1.4169003541853737

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

SMILES C12=C(CCC3C1(CCC(C3C)O)C)C4(CCC(C4(CC2)C)C(C)CCC(=C)C(C)C)C

Canonical_SMILES CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C

InChI 1/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3

InChI_3D 1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

AuxInfo 1/0/N:24,25,3,26,20,21,23,22,27,28,7,6,9,5,10,12,11,8,29,4,30,15,14,13,1,2,16,17,19,18,31/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5;;;s9;s10;s7;s9;s13;s10s15;s1s12s13;s2s11;s8s14s18;s15;s17;s18;s19;;;;s4;s27;s4s24s25;s14s26s28;s16;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;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;s30;s31;/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;.8679,-.4977,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.5096,-1.2646,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;4.3751,7.6999,0;5.6555,8.3005,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;5.3155,7.36,0;4.0908,4.366,0;-.5953,-1.6456,0;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;.5468,-.881,0;-.4925,.0863,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.7858,7.19,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI17791

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17791.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	MMNYKQIDRZNIKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.49
logP	8.335
PSA	20.23
MR	137.302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.74494
PM7_Total_Energy_ev	-4656.78183
PM7_Electronic_Energy_ev	-50162.76365
PM7_Dipole_Debye	1.20453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	1.243
PM7_COSMO_Area_square_ang	466.85
PM7_COSMO_Volue_cubic_ang	609.24
PM7_Electron_Affinity_ev	-1.243
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	10.023
PM7_Global_Hardness_ev	5.0115
PM7_Global_Softness_ev	0.199541055572184
PM7_Chemical_Potential_ev	-3.7685
PM7_Electronigativity_ev	3.7685
PM7_Back_Donation_Energy_ev	-1.252875
PM7_Electrophilicity_ev	1.4169003541853737
OPENEYE_Name	(3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES	C12=C(CCC3C1(CCC(C3C)O)C)C4(CCC(C4(CC2)C)C(C)CCC(=C)C(C)C)C
Canonical_SMILES	CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C
InChI	1/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3
InChI_3D	1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
AuxInfo	1/0/N:24,25,3,26,20,21,23,22,27,28,7,6,9,5,10,12,11,8,29,4,30,15,14,13,1,2,16,17,19,18,31/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5;;;s9;s10;s7;s9;s13;s10s15;s1s12s13;s2s11;s8s14s18;s15;s17;s18;s19;;;;s4;s27;s4s24s25;s14s26s28;s16;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;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;s30;s31;/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;.8679,-.4977,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.5096,-1.2646,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;4.3751,7.6999,0;5.6555,8.3005,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;5.3155,7.36,0;4.0908,4.366,0;-.5953,-1.6456,0;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;.5468,-.881,0;-.4925,.0863,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.7858,7.19,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI17791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17791.sdf