CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186928 (101403)

Formula C₂₈H₄₄O₄

MW 444.65

InChIKey KUOJYQNHTYROAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.6754

PSA 77.76

MR 130.509

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.14431

PM7_Total_Energy_ev -5214.95846

PM7_Electronic_Energy_ev -53743.79396

PM7_Dipole_Debye 5.83633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 453.94

PM7_COSMO_Volue_cubic_ang 589.76

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 2.0865380909760978

OPENEYE_Name (5~{R},6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-5,6,11-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4~{H}-cyclopenta[a]phenanthren-1-one

SMILES C1=CCC2(C(CC3C4CCC(C4(CC(C3C2(C1=O)C)O)C)C(C)CCC(=C)C(C)C)O)O

Canonical_SMILES CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)C)C

InChI 1/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29,31-32H,3,9-15H2,1-2,4-6H3

InChI_3D 1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29,31-32H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28+/m1/s1

AuxInfo 1/0/N:22,23,4,24,21,20,2,1,25,26,8,7,6,9,10,27,5,28,12,14,11,16,3,15,13,18,17,19,31,29,30,32/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;;;s7;s9s11;s12;s8;s9;s10s13;s3s13;s10s11s14;s6s15s17;s17;s18;;;;s5;s25;s5s22s23;s14s24s26;d3;s15;s16;s19;s1;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s32;/rC:0,1.0056,0;;.8679,1.5135,0;7.3251,5.9595,0;6.3847,6.2994,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;5.2244,7.108,0;7.1933,7.4597,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;1.7351,-1.75,0;-.4337,1.2543,0;-.4326,-.2506,0;7.7075,6.2817,0;7.4131,5.4673,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.2824,-.882,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.3124,6.6158,0;5.1365,7.6002,0;4.7322,7.0201,0;7.1054,7.9519,0;7.2812,6.9675,0;7.6855,7.5476,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.1209,7.7761,0;3.7085,4.0437,0;3.5565,-2.3099,0;1.5057,4.2509,0;2.1678,-2.0005,0;

Duplicates ChEBI186928

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186928.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186928.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186928.sdf

Formula	C₂₈H₄₄O₄
MW	444.65
InChIKey	KUOJYQNHTYROAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.6754
PSA	77.76
MR	130.509
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.14431
PM7_Total_Energy_ev	-5214.95846
PM7_Electronic_Energy_ev	-53743.79396
PM7_Dipole_Debye	5.83633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	453.94
PM7_COSMO_Volue_cubic_ang	589.76
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	2.0865380909760978
OPENEYE_Name	(5~{R},6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-5,6,11-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4~{H}-cyclopenta[a]phenanthren-1-one
SMILES	C1=CCC2(C(CC3C4CCC(C4(CC(C3C2(C1=O)C)O)C)C(C)CCC(=C)C(C)C)O)O
Canonical_SMILES	CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)C)C
InChI	1/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29,31-32H,3,9-15H2,1-2,4-6H3
InChI_3D	1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29,31-32H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28+/m1/s1
AuxInfo	1/0/N:22,23,4,24,21,20,2,1,25,26,8,7,6,9,10,27,5,28,12,14,11,16,3,15,13,18,17,19,31,29,30,32/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;;;s7;s9s11;s12;s8;s9;s10s13;s3s13;s10s11s14;s6s15s17;s17;s18;;;;s5;s25;s5s22s23;s14s24s26;d3;s15;s16;s19;s1;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s32;/rC:0,1.0056,0;;.8679,1.5135,0;7.3251,5.9595,0;6.3847,6.2994,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;5.2244,7.108,0;7.1933,7.4597,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;1.7351,-1.75,0;-.4337,1.2543,0;-.4326,-.2506,0;7.7075,6.2817,0;7.4131,5.4673,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.2824,-.882,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.3124,6.6158,0;5.1365,7.6002,0;4.7322,7.0201,0;7.1054,7.9519,0;7.2812,6.9675,0;7.6855,7.5476,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.1209,7.7761,0;3.7085,4.0437,0;3.5565,-2.3099,0;1.5057,4.2509,0;2.1678,-2.0005,0;
Duplicates	ChEBI186928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186928.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186928.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186928.sdf