CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33203 (10542)

Formula C₃₀H₅₀O

MW 426.72

InChIKey LPZCCMIISIBREI-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 9

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 7.56

logP 8.1909

PSA 20.23

MR 137.562

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.29958

PM7_Total_Energy_ev -4656.91798

PM7_Electronic_Energy_ev -49405.60367

PM7_Dipole_Debye 2.1162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev 1.286

PM7_COSMO_Area_square_ang 470.34

PM7_COSMO_Volue_cubic_ang 612.69

PM7_Electron_Affinity_ev -1.286

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 10.324

PM7_Global_Hardness_ev 5.162

PM7_Global_Softness_ev 0.19372336303758234

PM7_Chemical_Potential_ev -3.876

PM7_Electronigativity_ev 3.876

PM7_Back_Donation_Energy_ev -1.2905

PM7_Electrophilicity_ev 1.4551894614490508

OPENEYE_Name (3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(~{Z},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C)O)C)C)C(C)CCC(=CC)C(C)C

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

InChI 1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3

InChI_3D 1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1

AuxInfo 1/0/N:20,24,25,26,21,23,22,3,28,27,1,5,8,6,7,9,10,11,29,30,16,4,2,15,14,12,13,17,19,18,31/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;;s6;;s7;s9;s2s6;s2s7;s5;s8;s14;s9s16;s11s13s14;s10s12s15;s3;s16;s18;s19;;;;s4;s27;s4s24s25;s15s26s28;s17;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;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:3.4748,.0023,0;3.4759,1.0071,0;1.6563,5.9105,0;2.6408,6.0864,0;2.6037,-.4989,0;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;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;1.3164,4.9701,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;2.0402,7.3667,0;3.3206,7.9673,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;-.5953,-1.6456,0;3.9075,-.2483,0;1.3341,6.2928,0;2.9249,-.8821,0;2.2824,-.882,0;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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;1.7866,4.8001,0;.8462,5.14,0;1.1464,4.4999,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.2102,7.837,0;1.8703,6.8965,0;1.57,7.5367,0;3.7908,7.7973,0;2.8504,8.1372,0;3.4906,8.4375,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.4509,6.8568,0;4.1919,3.4703,0;-1.0876,-1.7334,0;

Duplicates ChEBI33203;ChEBI175423_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33203.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	LPZCCMIISIBREI-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	9
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	7.56
logP	8.1909
PSA	20.23
MR	137.562
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.29958
PM7_Total_Energy_ev	-4656.91798
PM7_Electronic_Energy_ev	-49405.60367
PM7_Dipole_Debye	2.1162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	1.286
PM7_COSMO_Area_square_ang	470.34
PM7_COSMO_Volue_cubic_ang	612.69
PM7_Electron_Affinity_ev	-1.286
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	10.324
PM7_Global_Hardness_ev	5.162
PM7_Global_Softness_ev	0.19372336303758234
PM7_Chemical_Potential_ev	-3.876
PM7_Electronigativity_ev	3.876
PM7_Back_Donation_Energy_ev	-1.2905
PM7_Electrophilicity_ev	1.4551894614490508
OPENEYE_Name	(3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(~{Z},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C)O)C)C)C(C)CCC(=CC)C(C)C
Canonical_SMILES	C/C=C(C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C
InChI	1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3
InChI_3D	1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1
AuxInfo	1/0/N:20,24,25,26,21,23,22,3,28,27,1,5,8,6,7,9,10,11,29,30,16,4,2,15,14,12,13,17,19,18,31/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;;s6;;s7;s9;s2s6;s2s7;s5;s8;s14;s9s16;s11s13s14;s10s12s15;s3;s16;s18;s19;;;;s4;s27;s4s24s25;s15s26s28;s17;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;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:3.4748,.0023,0;3.4759,1.0071,0;1.6563,5.9105,0;2.6408,6.0864,0;2.6037,-.4989,0;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;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;1.3164,4.9701,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;2.0402,7.3667,0;3.3206,7.9673,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;-.5953,-1.6456,0;3.9075,-.2483,0;1.3341,6.2928,0;2.9249,-.8821,0;2.2824,-.882,0;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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;1.7866,4.8001,0;.8462,5.14,0;1.1464,4.4999,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.2102,7.837,0;1.8703,6.8965,0;1.57,7.5367,0;3.7908,7.7973,0;2.8504,8.1372,0;3.4906,8.4375,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.4509,6.8568,0;4.1919,3.4703,0;-1.0876,-1.7334,0;
Duplicates	ChEBI33203;ChEBI175423_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33203.sdf