CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187791 (102196)

Formula C₂₉H₄₄O

MW 408.67

InChIKey ROFASVKEULJYHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.51

logP 7.641

PSA 20.23

MR 131.807

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.79917

PM7_Total_Energy_ev -4451.78161

PM7_Electronic_Energy_ev -44502.35567

PM7_Dipole_Debye 2.59821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 454.35

PM7_COSMO_Volue_cubic_ang 570.31

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 2.0215933609958507

OPENEYE_Name (3~{S},5~{R},10~{S},13~{R},17~{R})-10,13-dimethyl-4-methylene-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3=CCC(C3(CC=C2C4(CCC(C(=C)C4C1)O)C)C)C(C)CCC(C)C(C)C

Canonical_SMILES C[C@@H]([C@H]1CC=C2[C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2=C)O)CC[C@H](C(C)C)C

InChI 1/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13-14,18-20,23-24,27,30H,5,8-9,11-12,15-17H2,1-4,6-7H3

InChI_3D 1S/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13-14,18-20,23-24,27,30H,5,8-9,11-12,15-17H2,1-4,6-7H3/t19-,20-,23-,24+,27+,28-,29+/m1/s1

AuxInfo 1/0/N:22,23,24,21,8,19,20,26,25,1,9,10,2,3,12,11,13,28,29,27,7,4,16,14,5,6,15,17,18,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;;d7;s1;s2;s3;;s12;s7s9;s7s12;s10;s5s11s16;s6s13s14;s17;s18;;;;;;s25;s16s21s25;s22s23;s24s26s28;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,-.4977,0;.8676,-1.4977,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-.3402,-.9404,0;3.9075,-.2483,0;6.4446,1.1521,0;2.1634,2.7691,0;1.3005,-1.7478,0;.4345,-1.7476,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0624,6.6817,0;-.8324,-1.0281,0;

Duplicates ChEBI187791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187791.sdf

Formula	C₂₉H₄₄O
MW	408.67
InChIKey	ROFASVKEULJYHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.51
logP	7.641
PSA	20.23
MR	131.807
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.79917
PM7_Total_Energy_ev	-4451.78161
PM7_Electronic_Energy_ev	-44502.35567
PM7_Dipole_Debye	2.59821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	454.35
PM7_COSMO_Volue_cubic_ang	570.31
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	2.0215933609958507
OPENEYE_Name	(3~{S},5~{R},10~{S},13~{R},17~{R})-10,13-dimethyl-4-methylene-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3=CCC(C3(CC=C2C4(CCC(C(=C)C4C1)O)C)C)C(C)CCC(C)C(C)C
Canonical_SMILES	C[C@@H]([C@H]1CC=C2[C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2=C)O)CC[C@H](C(C)C)C
InChI	1/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13-14,18-20,23-24,27,30H,5,8-9,11-12,15-17H2,1-4,6-7H3
InChI_3D	1S/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13-14,18-20,23-24,27,30H,5,8-9,11-12,15-17H2,1-4,6-7H3/t19-,20-,23-,24+,27+,28-,29+/m1/s1
AuxInfo	1/0/N:22,23,24,21,8,19,20,26,25,1,9,10,2,3,12,11,13,28,29,27,7,4,16,14,5,6,15,17,18,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;;d7;s1;s2;s3;;s12;s7s9;s7s12;s10;s5s11s16;s6s13s14;s17;s18;;;;;;s25;s16s21s25;s22s23;s24s26s28;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,-.4977,0;.8676,-1.4977,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-.3402,-.9404,0;3.9075,-.2483,0;6.4446,1.1521,0;2.1634,2.7691,0;1.3005,-1.7478,0;.4345,-1.7476,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0624,6.6817,0;-.8324,-1.0281,0;
Duplicates	ChEBI187791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187791.sdf