CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185987 (100562)

Formula C₃₀H₅₀O₄

MW 474.72

InChIKey JHWFNPQAVWUMPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.3915

PSA 80.92

MR 141.085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.73108

PM7_Total_Energy_ev -5542.25872

PM7_Electronic_Energy_ev -60474.50428

PM7_Dipole_Debye 5.16411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev 0.883

PM7_COSMO_Area_square_ang 478.83

PM7_COSMO_Volue_cubic_ang 640.89

PM7_Electron_Affinity_ev -0.883

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -4.1555

PM7_Electronigativity_ev 4.1555

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 1.7136231269226951

OPENEYE_Name (3~{S},5~{R},10~{S},11~{R},13~{R},14~{S},15~{S},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,11,14,15-tetrol

SMILES C12=C(C(CC3(C1(C(CC3C(C)CCC(CC)C(C)C)O)O)C)O)C4(CCC(C(=C)C4CC2)O)C

Canonical_SMILES CC[C@H](C(C)C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)C[C@@H](O)C1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2=C)O)O)O)C

InChI 1/C30H50O4/c1-8-20(17(2)3)10-9-18(4)23-15-26(33)30(34)22-12-11-21-19(5)24(31)13-14-28(21,6)27(22)25(32)16-29(23,30)7/h17-18,20-21,23-26,31-34H,5,8-16H2,1-4,6-7H3

InChI_3D 1S/C30H50O4/c1-8-20(17(2)3)10-9-18(4)23-15-26(33)30(34)22-12-11-21-19(5)24(31)13-14-28(21,6)27(22)25(32)16-29(23,30)7/h17-18,20-21,23-26,31-34H,5,8-16H2,1-4,6-7H3/t18-,20+,21+,23-,24+,25-,26+,28+,29-,30+/m1/s1

AuxInfo 1/0/N:21,23,24,22,4,19,20,25,26,27,6,5,7,8,10,9,29,28,3,30,12,1,14,13,11,15,2,16,18,17,32,31,33,34/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s7;;;s2s9;s3s6;s3s7;s10;s10;s2s8s12;s1s15;s9s14s17;s16;s18;;;;;s21;;s26;s14s22s26;s23s24;s25s27s29;s11;s13;s15;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;/rC:3.4759,1.0071,0;2.6012,1.5123,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7371,0,0;;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;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;1.9981,4.1641,0;-.3402,-.9404,0;7.0915,1.5048,0;4.798,-.1827,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.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;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;1.3044,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;6.0908,1.0061,0;2.3553,.0749,0;3.0376,.2604,0;2.8521,.9427,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.3644,8.3311,0;4.0089,7.5665,0;4.0689,8.271,0;4.5332,5.3928,0;5.1777,4.6282,0;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;3.2442,6.922,0;2.5998,7.6866,0;3.0641,4.8083,0;3.8287,5.4528,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;1.5057,4.2509,0;-.8324,-1.0281,0;7.3409,1.0715,0;5.2808,-.3128,0;

Duplicates ChEBI185987;ChEBI186832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185987.sdf

Formula	C₃₀H₅₀O₄
MW	474.72
InChIKey	JHWFNPQAVWUMPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.3915
PSA	80.92
MR	141.085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.73108
PM7_Total_Energy_ev	-5542.25872
PM7_Electronic_Energy_ev	-60474.50428
PM7_Dipole_Debye	5.16411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	0.883
PM7_COSMO_Area_square_ang	478.83
PM7_COSMO_Volue_cubic_ang	640.89
PM7_Electron_Affinity_ev	-0.883
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-4.1555
PM7_Electronigativity_ev	4.1555
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	1.7136231269226951
OPENEYE_Name	(3~{S},5~{R},10~{S},11~{R},13~{R},14~{S},15~{S},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,11,14,15-tetrol
SMILES	C12=C(C(CC3(C1(C(CC3C(C)CCC(CC)C(C)C)O)O)C)O)C4(CCC(C(=C)C4CC2)O)C
Canonical_SMILES	CC[C@H](C(C)C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)C[C@@H](O)C1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2=C)O)O)O)C
InChI	1/C30H50O4/c1-8-20(17(2)3)10-9-18(4)23-15-26(33)30(34)22-12-11-21-19(5)24(31)13-14-28(21,6)27(22)25(32)16-29(23,30)7/h17-18,20-21,23-26,31-34H,5,8-16H2,1-4,6-7H3
InChI_3D	1S/C30H50O4/c1-8-20(17(2)3)10-9-18(4)23-15-26(33)30(34)22-12-11-21-19(5)24(31)13-14-28(21,6)27(22)25(32)16-29(23,30)7/h17-18,20-21,23-26,31-34H,5,8-16H2,1-4,6-7H3/t18-,20+,21+,23-,24+,25-,26+,28+,29-,30+/m1/s1
AuxInfo	1/0/N:21,23,24,22,4,19,20,25,26,27,6,5,7,8,10,9,29,28,3,30,12,1,14,13,11,15,2,16,18,17,32,31,33,34/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s7;;;s2s9;s3s6;s3s7;s10;s10;s2s8s12;s1s15;s9s14s17;s16;s18;;;;;s21;;s26;s14s22s26;s23s24;s25s27s29;s11;s13;s15;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;/rC:3.4759,1.0071,0;2.6012,1.5123,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7371,0,0;;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;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;1.9981,4.1641,0;-.3402,-.9404,0;7.0915,1.5048,0;4.798,-.1827,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.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;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;1.3044,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;6.0908,1.0061,0;2.3553,.0749,0;3.0376,.2604,0;2.8521,.9427,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.3644,8.3311,0;4.0089,7.5665,0;4.0689,8.271,0;4.5332,5.3928,0;5.1777,4.6282,0;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;3.2442,6.922,0;2.5998,7.6866,0;3.0641,4.8083,0;3.8287,5.4528,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;1.5057,4.2509,0;-.8324,-1.0281,0;7.3409,1.0715,0;5.2808,-.3128,0;
Duplicates	ChEBI185987;ChEBI186832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185987.sdf