CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04258 (4570)

Formula C₃₀H₄₆O₃

MW 454.69

InChIKey LVLLALCJVJNGQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 6.427

PSA 60.69

MR 140.875

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.68813

PM7_Total_Energy_ev -5191.56854

PM7_Electronic_Energy_ev -51654.22777

PM7_Dipole_Debye 2.04501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 509.66

PM7_COSMO_Volue_cubic_ang 627.23

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.1755

PM7_Electronigativity_ev 4.1755

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.03273874897983

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},2~{E},4~{E})-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC=CC(CC)(CC)O)C)C)CC(CC1O)O

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

InChI 1/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3

InChI_3D 1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

AuxInfo 1/0/N:24,25,26,4,23,27,28,7,8,13,9,12,6,5,15,14,16,10,11,17,29,1,3,2,21,20,19,18,22,30,32,31,33/E:(1,2)(6,7)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s7;w7;w8;s2;s3;s12;;s14;s13;;s1s17;s3s14;s15;s11s17;s16s19s20;s22;;;;s24;s25;s9s20s26;s10s27s28;s18;s21;s30;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;3.0004,4.3167,0;3.9139,4.7234,0;2.8957,3.3222,0;4.0186,5.7179,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;4.1188,7.9517,0;5.7454,4.2974,0;1.5755,3.8291,0;4.5255,7.0381,0;5.3388,5.211,0;1.9822,2.9156,0;4.9321,6.1246,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.8457,6.5312,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.5959,4.6107,0;4.3184,4.4295,0;3.3002,3.0283,0;3.6141,6.0118,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;3.662,7.7484,0;4.5756,8.1551,0;3.9155,8.4085,0;6.2022,4.5007,0;5.2887,4.0941,0;5.9488,3.8406,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.9823,7.2415,0;4.0687,6.8348,0;4.882,5.0076,0;5.7956,5.4143,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.898,7.0285,0;

Duplicates DB04258

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04258.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04258.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04258.sdf

Formula	C₃₀H₄₆O₃
MW	454.69
InChIKey	LVLLALCJVJNGQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	6.427
PSA	60.69
MR	140.875
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.68813
PM7_Total_Energy_ev	-5191.56854
PM7_Electronic_Energy_ev	-51654.22777
PM7_Dipole_Debye	2.04501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	509.66
PM7_COSMO_Volue_cubic_ang	627.23
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.1755
PM7_Electronigativity_ev	4.1755
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.03273874897983
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},2~{E},4~{E})-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC=CC(CC)(CC)O)C)C)CC(CC1O)O
Canonical_SMILES	CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
InChI	1/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3
InChI_3D	1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
AuxInfo	1/0/N:24,25,26,4,23,27,28,7,8,13,9,12,6,5,15,14,16,10,11,17,29,1,3,2,21,20,19,18,22,30,32,31,33/E:(1,2)(6,7)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s7;w7;w8;s2;s3;s12;;s14;s13;;s1s17;s3s14;s15;s11s17;s16s19s20;s22;;;;s24;s25;s9s20s26;s10s27s28;s18;s21;s30;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;3.0004,4.3167,0;3.9139,4.7234,0;2.8957,3.3222,0;4.0186,5.7179,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;4.1188,7.9517,0;5.7454,4.2974,0;1.5755,3.8291,0;4.5255,7.0381,0;5.3388,5.211,0;1.9822,2.9156,0;4.9321,6.1246,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.8457,6.5312,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.5959,4.6107,0;4.3184,4.4295,0;3.3002,3.0283,0;3.6141,6.0118,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;3.662,7.7484,0;4.5756,8.1551,0;3.9155,8.4085,0;6.2022,4.5007,0;5.2887,4.0941,0;5.9488,3.8406,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.9823,7.2415,0;4.0687,6.8348,0;4.882,5.0076,0;5.7956,5.4143,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.898,7.0285,0;
Duplicates	DB04258
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04258.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04258.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04258.sdf