CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191998_s0 (105699)

Formula C₂₉H₄₆O₂

MW 426.68

InChIKey FJQGCLCMDPGZHC-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 5

Unbranched_Chain 2

Chiral_Centers 9

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 6.76

logP 7.2679

PSA 34.14

MR 132.467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.38168

PM7_Total_Energy_ev -4775.30576

PM7_Electronic_Energy_ev -50184.95218

PM7_Dipole_Debye 5.84008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 451.32

PM7_COSMO_Volue_cubic_ang 591.55

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 10.228

PM7_Global_Hardness_ev 5.114

PM7_Global_Softness_ev 0.19554165037152912

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.2785

PM7_Electrophilicity_ev 1.9684365467344545

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

SMILES C1(=O)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4C(C=CC(CC)C(C)C)C)C)C

Canonical_SMILES CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)CCC(=O)C2)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/h8-9,18-20,22-26H,7,10-17H2,1-6H3

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/h8-9,18-20,22-26H,7,10-17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25-,26+,28+,29-/m1/s1

AuxInfo 1/0/N:22,24,25,23,21,20,26,3,4,11,9,5,10,8,12,6,7,29,27,28,1,14,17,15,16,13,2,19,18,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s1;s1;s2;s5;;;s9;s10;s2s6;s7;s9s14;s10s14;s11;s8s13s16;s12s15s17;s18;s19;;;;;s22;s3s17s23;s4s26;s24s25s28;d1;d2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;/rC:;2.6037,-.4989,0;4.8555,5.0105,0;4.6796,5.9949,0;0,1.0056,0;.8679,-.4977,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.7332,5.1101,0;3.4464,5.1306,0;5.5644,8.0485,0;4.1553,8.1686,0;6.0887,5.8748,0;4.0908,4.366,0;5.4442,6.6394,0;4.7998,7.404,0;-.8653,-.5013,0;2.6036,-1.4989,0;5.3257,4.8405,0;4.2094,6.1648,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.3509,4.7879,0;7.1155,5.4324,0;7.0555,4.7278,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.8866,7.6662,0;5.2421,8.4308,0;5.9467,8.3707,0;4.5376,8.4908,0;3.773,7.8464,0;3.833,8.5509,0;6.471,6.197,0;5.7064,5.5525,0;3.7085,4.0437,0;5.8266,6.9616,0;4.4174,7.0817,0;

Duplicates ChEBI191998_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191998_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191998_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191998_s0.sdf

Formula	C₂₉H₄₆O₂
MW	426.68
InChIKey	FJQGCLCMDPGZHC-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	5
Unbranched_Chain	2
Chiral_Centers	9
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	6.76
logP	7.2679
PSA	34.14
MR	132.467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.38168
PM7_Total_Energy_ev	-4775.30576
PM7_Electronic_Energy_ev	-50184.95218
PM7_Dipole_Debye	5.84008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	451.32
PM7_COSMO_Volue_cubic_ang	591.55
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	10.228
PM7_Global_Hardness_ev	5.114
PM7_Global_Softness_ev	0.19554165037152912
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.2785
PM7_Electrophilicity_ev	1.9684365467344545
OPENEYE_Name	(5~{R},8~{S},9~{R},10~{R},13~{S},14~{S},17~{R})-17-[(~{E},1~{R},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione
SMILES	C1(=O)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4C(C=CC(CC)C(C)C)C)C)C
Canonical_SMILES	CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)CCC(=O)C2)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/h8-9,18-20,22-26H,7,10-17H2,1-6H3
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/h8-9,18-20,22-26H,7,10-17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25-,26+,28+,29-/m1/s1
AuxInfo	1/0/N:22,24,25,23,21,20,26,3,4,11,9,5,10,8,12,6,7,29,27,28,1,14,17,15,16,13,2,19,18,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s1;s1;s2;s5;;;s9;s10;s2s6;s7;s9s14;s10s14;s11;s8s13s16;s12s15s17;s18;s19;;;;;s22;s3s17s23;s4s26;s24s25s28;d1;d2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;/rC:;2.6037,-.4989,0;4.8555,5.0105,0;4.6796,5.9949,0;0,1.0056,0;.8679,-.4977,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.7332,5.1101,0;3.4464,5.1306,0;5.5644,8.0485,0;4.1553,8.1686,0;6.0887,5.8748,0;4.0908,4.366,0;5.4442,6.6394,0;4.7998,7.404,0;-.8653,-.5013,0;2.6036,-1.4989,0;5.3257,4.8405,0;4.2094,6.1648,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.3509,4.7879,0;7.1155,5.4324,0;7.0555,4.7278,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.8866,7.6662,0;5.2421,8.4308,0;5.9467,8.3707,0;4.5376,8.4908,0;3.773,7.8464,0;3.833,8.5509,0;6.471,6.197,0;5.7064,5.5525,0;3.7085,4.0437,0;5.8266,6.9616,0;4.4174,7.0817,0;
Duplicates	ChEBI191998_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191998_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191998_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191998_s0.sdf