CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4652 (1862)

Formula C₃₀H₅₀O₂

MW 442.72

InChIKey NJICGAVMYWKCMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.44

logP 7.738

PSA 37.3

MR 137.754

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.00426

PM7_Total_Energy_ev -4952.31909

PM7_Electronic_Energy_ev -54885.0718

PM7_Dipole_Debye 4.44343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev 1.038

PM7_COSMO_Area_square_ang 462.38

PM7_COSMO_Volue_cubic_ang 617.97

PM7_Electron_Affinity_ev -1.038

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 10.417

PM7_Global_Hardness_ev 5.2085

PM7_Global_Softness_ev 0.1919938561966017

PM7_Chemical_Potential_ev -4.1705

PM7_Electronigativity_ev 4.1705

PM7_Back_Donation_Energy_ev -1.302125

PM7_Electrophilicity_ev 1.6696813141979456

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

SMILES C1(=O)CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC4C(C)(CCC=C(C)C)O)C)C)C

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)CCC(=O)C2(C)C)C)(O)C)C

InChI 1/C30H50O2/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/h10,21-24,32H,9,11-19H2,1-8H3

InChI_3D 1S/C30H50O2/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/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:20,21,22,23,24,25,26,27,28,2,6,7,9,8,4,29,5,11,10,3,12,15,13,14,1,16,17,18,19,30,31,32/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s6;;;s8;s9;s6;s8;s7;s9s12;s1s13;s5s13s14;s11s12;s10s14s18;s3;s3;s16;s16;s17;s18;s19;;s2;s28;s15s27s29;d1;s30;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s32;/rC:;6.3847,6.2994,0;7.3251,5.9595,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;4.349,2.5184,0;1.7371,0,0;2.6012,1.5123,0;5.2187,3.0279,0;.8679,-.4977,0;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;8.0898,6.604,0;7.501,4.9751,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6037,.5088,0;4.605,.5421,0;3.4769,2.0071,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;3.3262,3.7215,0;6.2968,6.7916,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;4.7826,2.2695,0;1.3044,.2505,0;2.1669,1.76,0;5.5408,3.4103,0;7.7675,6.9863,0;8.412,6.2217,0;8.4721,6.9262,0;7.9932,5.063,0;7.0088,4.8872,0;7.5889,4.4829,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;2.856,3.8915,0;

Duplicates ChEBI4652

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4652.sdf

Formula	C₃₀H₅₀O₂
MW	442.72
InChIKey	NJICGAVMYWKCMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.44
logP	7.738
PSA	37.3
MR	137.754
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.00426
PM7_Total_Energy_ev	-4952.31909
PM7_Electronic_Energy_ev	-54885.0718
PM7_Dipole_Debye	4.44343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	1.038
PM7_COSMO_Area_square_ang	462.38
PM7_COSMO_Volue_cubic_ang	617.97
PM7_Electron_Affinity_ev	-1.038
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	10.417
PM7_Global_Hardness_ev	5.2085
PM7_Global_Softness_ev	0.1919938561966017
PM7_Chemical_Potential_ev	-4.1705
PM7_Electronigativity_ev	4.1705
PM7_Back_Donation_Energy_ev	-1.302125
PM7_Electrophilicity_ev	1.6696813141979456
OPENEYE_Name	(5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-17-[(1~{S})-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC4C(C)(CCC=C(C)C)O)C)C)C
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)CCC(=O)C2(C)C)C)(O)C)C
InChI	1/C30H50O2/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/h10,21-24,32H,9,11-19H2,1-8H3
InChI_3D	1S/C30H50O2/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/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:20,21,22,23,24,25,26,27,28,2,6,7,9,8,4,29,5,11,10,3,12,15,13,14,1,16,17,18,19,30,31,32/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s6;;;s8;s9;s6;s8;s7;s9s12;s1s13;s5s13s14;s11s12;s10s14s18;s3;s3;s16;s16;s17;s18;s19;;s2;s28;s15s27s29;d1;s30;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s32;/rC:;6.3847,6.2994,0;7.3251,5.9595,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;4.349,2.5184,0;1.7371,0,0;2.6012,1.5123,0;5.2187,3.0279,0;.8679,-.4977,0;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;8.0898,6.604,0;7.501,4.9751,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6037,.5088,0;4.605,.5421,0;3.4769,2.0071,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;3.3262,3.7215,0;6.2968,6.7916,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;4.7826,2.2695,0;1.3044,.2505,0;2.1669,1.76,0;5.5408,3.4103,0;7.7675,6.9863,0;8.412,6.2217,0;8.4721,6.9262,0;7.9932,5.063,0;7.0088,4.8872,0;7.5889,4.4829,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;2.856,3.8915,0;
Duplicates	ChEBI4652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4652.sdf