CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15614 (12541)

Formula C₂₇H₄₄O

MW 384.64

InChIKey YUGCAAVRZWBXEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

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 7

logP 7.619

PSA 20.23

MR 125.041

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.82872

PM7_Total_Energy_ev -4206.78857

PM7_Electronic_Energy_ev -41561.52869

PM7_Dipole_Debye 1.96144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev 0.578

PM7_COSMO_Area_square_ang 441.92

PM7_COSMO_Volue_cubic_ang 556.25

PM7_Electron_Affinity_ev -0.578

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -4.0615

PM7_Electronigativity_ev 4.0615

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 1.7777543108093545

OPENEYE_Name (1~{S})-3-[(~{Z})-2-[(1~{R},3~{a}~{R},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-1,2,3,3~{a},6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol

SMILES C1=C(C2CCC(C2(CC1)C)C(C)CCCC(C)C)C=CC3=C(CCC(C3)O)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC=C2/C=CC1=C(C)CC[C@@H](C1)O)C)C

InChI 1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3

InChI_3D 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,18,20,19,23,7,25,24,1,9,5,6,11,13,12,10,8,27,4,26,2,3,16,15,14,17,28/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3w5;s1;s3;s4;s7;s9;;s12;s2s12;s13;s8s11;s10s14s15;s4;s17;;;;;s23;s23;s15s20s24;s21s22s25;s16;s1;s5;s6;s7;s7;s8;s8;s9;s9;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;s24;s24;s25;s25;s26;s27;s28;/rC:;.868,-.4979,0;.0001,-3.7474,0;.8652,-4.2492,0;.8674,-1.4979,0;.0011,-1.9974,0;0,1.0058,0;-.8699,-4.2508,0;.869,-5.2492,0;.868,1.5137,0;-.0011,-5.7526,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;-.875,-5.2559,0;1.736,1.0058,0;1.7308,-3.7484,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-2.5981,-4.9502,0;-.4327,-.2506,0;1.3003,-1.7481,0;-.4317,-1.7472,0;-.4922,.918,0;-.1728,1.475,0;-1.0404,-3.7808,0;-1.3626,-4.3361,0;1.0409,-5.7187,0;1.3611,-5.161,0;.5459,1.8961,0;1.1901,1.8961,0;-.3207,-6.1371,0;.3214,-6.1347,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;3.1268,1.5668,0;-1.0446,-5.7262,0;1.9812,-4.1812,0;1.4804,-3.3156,0;2.1636,-3.498,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.1013,6.3666,0;-2.9199,-5.3328,0;

Duplicates DB15614

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15614.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15614.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15614.sdf

Formula	C₂₇H₄₄O
MW	384.64
InChIKey	YUGCAAVRZWBXEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
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	7
logP	7.619
PSA	20.23
MR	125.041
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.82872
PM7_Total_Energy_ev	-4206.78857
PM7_Electronic_Energy_ev	-41561.52869
PM7_Dipole_Debye	1.96144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	0.578
PM7_COSMO_Area_square_ang	441.92
PM7_COSMO_Volue_cubic_ang	556.25
PM7_Electron_Affinity_ev	-0.578
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-4.0615
PM7_Electronigativity_ev	4.0615
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	1.7777543108093545
OPENEYE_Name	(1~{S})-3-[(~{Z})-2-[(1~{R},3~{a}~{R},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-1,2,3,3~{a},6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol
SMILES	C1=C(C2CCC(C2(CC1)C)C(C)CCCC(C)C)C=CC3=C(CCC(C3)O)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC=C2/C=CC1=C(C)CC[C@@H](C1)O)C)C
InChI	1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3
InChI_3D	1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,18,20,19,23,7,25,24,1,9,5,6,11,13,12,10,8,27,4,26,2,3,16,15,14,17,28/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3w5;s1;s3;s4;s7;s9;;s12;s2s12;s13;s8s11;s10s14s15;s4;s17;;;;;s23;s23;s15s20s24;s21s22s25;s16;s1;s5;s6;s7;s7;s8;s8;s9;s9;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;s24;s24;s25;s25;s26;s27;s28;/rC:;.868,-.4979,0;.0001,-3.7474,0;.8652,-4.2492,0;.8674,-1.4979,0;.0011,-1.9974,0;0,1.0058,0;-.8699,-4.2508,0;.869,-5.2492,0;.868,1.5137,0;-.0011,-5.7526,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;-.875,-5.2559,0;1.736,1.0058,0;1.7308,-3.7484,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-2.5981,-4.9502,0;-.4327,-.2506,0;1.3003,-1.7481,0;-.4317,-1.7472,0;-.4922,.918,0;-.1728,1.475,0;-1.0404,-3.7808,0;-1.3626,-4.3361,0;1.0409,-5.7187,0;1.3611,-5.161,0;.5459,1.8961,0;1.1901,1.8961,0;-.3207,-6.1371,0;.3214,-6.1347,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;3.1268,1.5668,0;-1.0446,-5.7262,0;1.9812,-4.1812,0;1.4804,-3.3156,0;2.1636,-3.498,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.1013,6.3666,0;-2.9199,-5.3328,0;
Duplicates	DB15614
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15614.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15614.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15614.sdf