CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187050 (101506)

Formula C₂₉H₄₆O₄

MW 458.68

InChIKey JYZSWLOOMLRWOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 13

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 4.34

logP 4.6112

PSA 77.76

MR 133.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.18355

PM7_Total_Energy_ev -5364.57212

PM7_Electronic_Energy_ev -57210.81709

PM7_Dipole_Debye 5.35239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev 0.311

PM7_COSMO_Area_square_ang 454.06

PM7_COSMO_Volue_cubic_ang 605.99

PM7_Electron_Affinity_ev -0.311

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 2.0726875921634718

OPENEYE_Name (5~{R},6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]cyclopropyl]ethyl]-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(C5CC5C(C)C(C)C)C)O)O

Canonical_SMILES C[C@@H]([C@H]1C[C@@H]1[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(C)C

InChI 1/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3

InChI_3D 1S/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29+/m1/s1

AuxInfo 1/0/N:25,26,24,23,22,21,2,1,6,5,4,8,7,9,29,28,27,15,14,11,13,10,17,3,16,12,19,18,20,32,30,31,33/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;s5;s7s10;s11;s6;s8;s8s14;s7;s9s12;s3s12;s9s10s13;s4s16s18;s18;s19;;;;;s13s14s23;s15s24;s25s26s28;d3;s16;s17;s20;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s31;s32;s33;/rC:0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;6.411,5.7871,0;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;5.9123,4.9204,0;5.4091,5.7867,0;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;3.9297,4.5571,0;4.1187,7.335,0;5.9131,8.6692,0;7.0725,7.8593,0;4.5742,3.7925,0;5.1033,7.5098,0;6.0879,7.6846,0;.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;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;6.881,5.6167,0;6.4974,6.2796,0;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;6.2959,4.5997,0;4.9396,5.6148,0;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;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;4.206,6.8427,0;4.0313,7.8273,0;3.6264,7.2476,0;5.4208,8.5818,0;6.4054,8.7566,0;5.8257,9.1615,0;6.9851,8.3516,0;7.1599,7.367,0;7.5648,7.9467,0;4.1919,3.4703,0;5.0159,8.0021,0;6.1753,7.1923,0;3.5565,-2.3099,0;1.5057,4.2509,0;2.1678,-2.0005,0;

Duplicates ChEBI187050

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187050.sdf

Formula	C₂₉H₄₆O₄
MW	458.68
InChIKey	JYZSWLOOMLRWOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	13
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	4.34
logP	4.6112
PSA	77.76
MR	133.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.18355
PM7_Total_Energy_ev	-5364.57212
PM7_Electronic_Energy_ev	-57210.81709
PM7_Dipole_Debye	5.35239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	0.311
PM7_COSMO_Area_square_ang	454.06
PM7_COSMO_Volue_cubic_ang	605.99
PM7_Electron_Affinity_ev	-0.311
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	2.0726875921634718
OPENEYE_Name	(5~{R},6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]cyclopropyl]ethyl]-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(C5CC5C(C)C(C)C)C)O)O
Canonical_SMILES	C[C@@H]([C@H]1C[C@@H]1[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(C)C
InChI	1/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3
InChI_3D	1S/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29+/m1/s1
AuxInfo	1/0/N:25,26,24,23,22,21,2,1,6,5,4,8,7,9,29,28,27,15,14,11,13,10,17,3,16,12,19,18,20,32,30,31,33/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;s5;s7s10;s11;s6;s8;s8s14;s7;s9s12;s3s12;s9s10s13;s4s16s18;s18;s19;;;;;s13s14s23;s15s24;s25s26s28;d3;s16;s17;s20;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s31;s32;s33;/rC:0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;6.411,5.7871,0;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;5.9123,4.9204,0;5.4091,5.7867,0;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;3.9297,4.5571,0;4.1187,7.335,0;5.9131,8.6692,0;7.0725,7.8593,0;4.5742,3.7925,0;5.1033,7.5098,0;6.0879,7.6846,0;.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;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;6.881,5.6167,0;6.4974,6.2796,0;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;6.2959,4.5997,0;4.9396,5.6148,0;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;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;4.206,6.8427,0;4.0313,7.8273,0;3.6264,7.2476,0;5.4208,8.5818,0;6.4054,8.7566,0;5.8257,9.1615,0;6.9851,8.3516,0;7.1599,7.367,0;7.5648,7.9467,0;4.1919,3.4703,0;5.0159,8.0021,0;6.1753,7.1923,0;3.5565,-2.3099,0;1.5057,4.2509,0;2.1678,-2.0005,0;
Duplicates	ChEBI187050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187050.sdf