CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9049 (4077)

Formula C₂₉H₅₀O

MW 414.71

InChIKey YSKVBPGQYRAUQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 7

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 8.4

logP 8.0248

PSA 20.23

MR 133.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.09839

PM7_Total_Energy_ev -4534.47554

PM7_Electronic_Energy_ev -48113.4047

PM7_Dipole_Debye 1.98807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev 1.395

PM7_COSMO_Area_square_ang 453.33

PM7_COSMO_Volue_cubic_ang 590.52

PM7_Electron_Affinity_ev -1.395

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 10.468

PM7_Global_Hardness_ev 5.234

PM7_Global_Softness_ev 0.19105846388995032

PM7_Chemical_Potential_ev -3.839

PM7_Electronigativity_ev 3.839

PM7_Back_Donation_Energy_ev -1.3085

PM7_Electrophilicity_ev 1.4079022735957203

OPENEYE_Name (3~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-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(CC4C1)O)C)C)C(C)CCC(CC)C(C)C

Canonical_SMILES CC[C@@H](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](C2)O)C

InChI 1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3

InChI_3D 1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1

AuxInfo 1/0/N:20,22,23,21,18,19,24,25,26,3,1,6,4,7,5,9,8,10,28,27,29,13,15,2,14,11,12,16,17,30/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s5;s7;;s2s4;s2s5;s3s10;s6;s7s10;s9s12s13;s8s11s14;s16;s17;;;;;s20;;s25;s14s21s25;s22s23;s24s26s28;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4748,.0023,0;3.4759,1.0071,0;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;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.6866,7.9488,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.5953,-1.6456,0;3.9075,-.2483,0;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;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.3644,8.3311,0;4.0089,7.5665,0;4.0689,8.271,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.5998,7.6866,0;3.2442,6.922,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;-1.0876,-1.7334,0;

Duplicates ChEBI9049;ChEBI173016

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9049.sdf

Formula	C₂₉H₅₀O
MW	414.71
InChIKey	YSKVBPGQYRAUQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	7
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	8.4
logP	8.0248
PSA	20.23
MR	133.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.09839
PM7_Total_Energy_ev	-4534.47554
PM7_Electronic_Energy_ev	-48113.4047
PM7_Dipole_Debye	1.98807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	1.395
PM7_COSMO_Area_square_ang	453.33
PM7_COSMO_Volue_cubic_ang	590.52
PM7_Electron_Affinity_ev	-1.395
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	10.468
PM7_Global_Hardness_ev	5.234
PM7_Global_Softness_ev	0.19105846388995032
PM7_Chemical_Potential_ev	-3.839
PM7_Electronigativity_ev	3.839
PM7_Back_Donation_Energy_ev	-1.3085
PM7_Electrophilicity_ev	1.4079022735957203
OPENEYE_Name	(3~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-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(CC4C1)O)C)C)C(C)CCC(CC)C(C)C
Canonical_SMILES	CC[C@@H](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](C2)O)C
InChI	1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3
InChI_3D	1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
AuxInfo	1/0/N:20,22,23,21,18,19,24,25,26,3,1,6,4,7,5,9,8,10,28,27,29,13,15,2,14,11,12,16,17,30/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s5;s7;;s2s4;s2s5;s3s10;s6;s7s10;s9s12s13;s8s11s14;s16;s17;;;;;s20;;s25;s14s21s25;s22s23;s24s26s28;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4748,.0023,0;3.4759,1.0071,0;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;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.6866,7.9488,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.5953,-1.6456,0;3.9075,-.2483,0;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;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.3644,8.3311,0;4.0089,7.5665,0;4.0689,8.271,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.5998,7.6866,0;3.2442,6.922,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;-1.0876,-1.7334,0;
Duplicates	ChEBI9049;ChEBI173016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9049.sdf