CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180195_s0 (96096)

Formula C₂₈H₄₂O₂

MW 410.64

InChIKey VCPSCMZUIRKCJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 7.2733

PSA 37.3

MR 129.775

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.7654

PM7_Total_Energy_ev -4598.26297

PM7_Electronic_Energy_ev -44581.07017

PM7_Dipole_Debye 4.82027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 463.11

PM7_COSMO_Volue_cubic_ang 574.31

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -4.259

PM7_Electronigativity_ev 4.259

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.005204620826885

OPENEYE_Name (1~{R},3~{a}~{R},4~{R},7~{a}~{S})-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7~{a}-methyl-1-[(~{E},1~{S})-1,2,5-trimethylhex-2-enyl]-2,3,3~{a},4,6,7-hexahydro-1~{H}-inden-5-one

SMILES c1cc(cc(c1C)CCC2C(=O)CCC3(C2CCC3C(C(=CCC(C)C)C)C)C)O

Canonical_SMILES CC(C/C=C(/[C@H]([C@H]1CC[C@H]2[C@@]1(C)CCC(=O)[C@@H]2CCc1cc(O)ccc1C)C)C)C

InChI 1/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3

InChI_3D 1S/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3/b19-8+/t21-,24-,25-,26-,28+/m1/s1

AuxInfo 1/0/N:22,23,19,18,21,20,25,8,1,24,2,26,13,12,10,11,3,28,9,4,27,5,6,14,16,15,7,17,30,29/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;w8;s7;s10;;s12;s7;s12s14;s13;s11s15s16;s4;s9;s17;;;;s5;s8;s14s24;s9s16s21;s22s23s25;d7;s6;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;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;s30;/rC:-1.8387,-5.0812,0;-2.829,-4.9086,0;-2.5311,-3.1994,0;-1.1997,-4.3119,0;-1.5408,-3.3719,0;-3.1802,-3.9668,0;;3.0004,4.3167,0;2.8957,3.3222,0;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;.5244,-4.6124,0;3.7047,2.7344,0;2.545,.4179,0;1.5755,3.8291,0;4.4209,6.0436,0;5.7411,5.5367,0;-.8985,-2.6055,0;3.9139,4.7234,0;-.2561,-1.8391,0;1.9822,2.9156,0;4.8275,5.13,0;-.8653,-.5012,0;-4.1654,-3.7951,0;-1.6661,-5.5504,0;-3.1485,-5.2932,0;-2.7017,-2.7293,0;2.5959,4.6107,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.1887,-.8815,0;1.3035,.2496,0;3.1268,1.5668,0;.6102,-4.1198,0;.4385,-5.1049,0;1.0169,-4.6982,0;3.4108,2.3299,0;3.9986,3.1388,0;4.1092,2.4404,0;2.8389,.8224,0;2.9494,.124,0;2.251,.0135,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.9641,5.8403,0;4.8777,6.247,0;4.2175,6.5004,0;5.5378,5.9935,0;5.9444,5.0799,0;6.1979,5.74,0;-1.2817,-2.2843,0;-.5153,-2.9267,0;3.7106,5.1802,0;4.1173,4.2666,0;.1271,-2.1603,0;-.6393,-1.5179,0;1.5254,2.7122,0;5.0308,4.6733,0;-4.486,-4.1788,0;

Duplicates ChEBI180195_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180195_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180195_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180195_s0.sdf

Formula	C₂₈H₄₂O₂
MW	410.64
InChIKey	VCPSCMZUIRKCJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	7.2733
PSA	37.3
MR	129.775
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.7654
PM7_Total_Energy_ev	-4598.26297
PM7_Electronic_Energy_ev	-44581.07017
PM7_Dipole_Debye	4.82027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	463.11
PM7_COSMO_Volue_cubic_ang	574.31
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-4.259
PM7_Electronigativity_ev	4.259
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.005204620826885
OPENEYE_Name	(1~{R},3~{a}~{R},4~{R},7~{a}~{S})-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7~{a}-methyl-1-[(~{E},1~{S})-1,2,5-trimethylhex-2-enyl]-2,3,3~{a},4,6,7-hexahydro-1~{H}-inden-5-one
SMILES	c1cc(cc(c1C)CCC2C(=O)CCC3(C2CCC3C(C(=CCC(C)C)C)C)C)O
Canonical_SMILES	CC(C/C=C(/[C@H]([C@H]1CC[C@H]2[C@@]1(C)CCC(=O)[C@@H]2CCc1cc(O)ccc1C)C)C)C
InChI	1/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3
InChI_3D	1S/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3/b19-8+/t21-,24-,25-,26-,28+/m1/s1
AuxInfo	1/0/N:22,23,19,18,21,20,25,8,1,24,2,26,13,12,10,11,3,28,9,4,27,5,6,14,16,15,7,17,30,29/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;w8;s7;s10;;s12;s7;s12s14;s13;s11s15s16;s4;s9;s17;;;;s5;s8;s14s24;s9s16s21;s22s23s25;d7;s6;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;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;s30;/rC:-1.8387,-5.0812,0;-2.829,-4.9086,0;-2.5311,-3.1994,0;-1.1997,-4.3119,0;-1.5408,-3.3719,0;-3.1802,-3.9668,0;;3.0004,4.3167,0;2.8957,3.3222,0;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;.5244,-4.6124,0;3.7047,2.7344,0;2.545,.4179,0;1.5755,3.8291,0;4.4209,6.0436,0;5.7411,5.5367,0;-.8985,-2.6055,0;3.9139,4.7234,0;-.2561,-1.8391,0;1.9822,2.9156,0;4.8275,5.13,0;-.8653,-.5012,0;-4.1654,-3.7951,0;-1.6661,-5.5504,0;-3.1485,-5.2932,0;-2.7017,-2.7293,0;2.5959,4.6107,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.1887,-.8815,0;1.3035,.2496,0;3.1268,1.5668,0;.6102,-4.1198,0;.4385,-5.1049,0;1.0169,-4.6982,0;3.4108,2.3299,0;3.9986,3.1388,0;4.1092,2.4404,0;2.8389,.8224,0;2.9494,.124,0;2.251,.0135,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.9641,5.8403,0;4.8777,6.247,0;4.2175,6.5004,0;5.5378,5.9935,0;5.9444,5.0799,0;6.1979,5.74,0;-1.2817,-2.2843,0;-.5153,-2.9267,0;3.7106,5.1802,0;4.1173,4.2666,0;.1271,-2.1603,0;-.6393,-1.5179,0;1.5254,2.7122,0;5.0308,4.6733,0;-4.486,-4.1788,0;
Duplicates	ChEBI180195_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180195_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180195_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180195_s0.sdf