CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191778 (105532)

Formula C₂₉H₄₆O₂

MW 426.68

InChIKey UVFOCYGYACXLAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.65

logP 7.412

PSA 34.14

MR 132.467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.03134

PM7_Total_Energy_ev -4775.40912

PM7_Electronic_Energy_ev -49302.97699

PM7_Dipole_Debye 6.50273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 454.03

PM7_COSMO_Volue_cubic_ang 589.15

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 9.134

PM7_Global_Hardness_ev 4.567

PM7_Global_Softness_ev 0.21896211955331726

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -1.14175

PM7_Electrophilicity_ev 3.130108276768119

OPENEYE_Name (8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione

SMILES C1=C2C(=O)CC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(CC)C(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]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C

InChI 1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3

InChI_3D 1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1

AuxInfo 1/0/N:20,22,23,21,19,18,24,25,26,10,8,5,9,7,11,1,6,28,27,29,3,12,15,14,13,2,4,17,16,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;s20;;s25;s15s21s25;s22s23;s24s26s28;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.5048,7.7085,0;3.4464,5.1306,0;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.8653,-.5013,0;2.6036,-1.4989,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.1826,8.0908,0;6.8271,7.3262,0;6.8871,8.0308,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;6.0624,6.6817,0;5.418,7.4464,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;

Duplicates ChEBI191778

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191778.sdf

Formula	C₂₉H₄₆O₂
MW	426.68
InChIKey	UVFOCYGYACXLAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.65
logP	7.412
PSA	34.14
MR	132.467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.03134
PM7_Total_Energy_ev	-4775.40912
PM7_Electronic_Energy_ev	-49302.97699
PM7_Dipole_Debye	6.50273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	454.03
PM7_COSMO_Volue_cubic_ang	589.15
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	9.134
PM7_Global_Hardness_ev	4.567
PM7_Global_Softness_ev	0.21896211955331726
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-1.14175
PM7_Electrophilicity_ev	3.130108276768119
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione
SMILES	C1=C2C(=O)CC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(CC)C(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]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C
InChI	1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3
InChI_3D	1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1
AuxInfo	1/0/N:20,22,23,21,19,18,24,25,26,10,8,5,9,7,11,1,6,28,27,29,3,12,15,14,13,2,4,17,16,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;s20;;s25;s15s21s25;s22s23;s24s26s28;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.5048,7.7085,0;3.4464,5.1306,0;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.8653,-.5013,0;2.6036,-1.4989,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.1826,8.0908,0;6.8271,7.3262,0;6.8871,8.0308,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;6.0624,6.6817,0;5.418,7.4464,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;
Duplicates	ChEBI191778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191778.sdf