CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12235 (9984)

Formula C₁₈H₂₄O₄

MW 304.39

InChIKey AJIPIJNNOJSSQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.5508

PSA 80.92

MR 83.3504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.04842

PM7_Total_Energy_ev -3716.88484

PM7_Electronic_Energy_ev -29435.34154

PM7_Dipole_Debye 1.9312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 301.79

PM7_COSMO_Volue_cubic_ang 364.91

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 2.1477470588235295

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},15~{R},16~{R},17~{R})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)C(C(C4O)O)O)C)O

Canonical_SMILES Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)[C@H]([C@@H]2O)O)C

InChI 1/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3

InChI_3D 1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

AuxInfo 1/0/N:18,7,2,8,1,9,10,3,5,6,4,11,12,13,14,15,16,17,19,20,21,22/rA:46cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;s4s9;s8s11;s12;s13;s14;s15;s10s13s16;s17;s6;s14;s15;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0915,1.5061,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;7.0915,1.5048,0;6.6986,4.158,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.0908,1.0061,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;7.3409,1.0715,0;7.1914,4.2426,0;4.2608,4.8362,0;

Duplicates DB12235

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12235.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12235.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12235.sdf

Formula	C₁₈H₂₄O₄
MW	304.39
InChIKey	AJIPIJNNOJSSQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.5508
PSA	80.92
MR	83.3504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.04842
PM7_Total_Energy_ev	-3716.88484
PM7_Electronic_Energy_ev	-29435.34154
PM7_Dipole_Debye	1.9312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	301.79
PM7_COSMO_Volue_cubic_ang	364.91
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	2.1477470588235295
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},15~{R},16~{R},17~{R})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)C(C(C4O)O)O)C)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)[C@H]([C@@H]2O)O)C
InChI	1/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3
InChI_3D	1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
AuxInfo	1/0/N:18,7,2,8,1,9,10,3,5,6,4,11,12,13,14,15,16,17,19,20,21,22/rA:46cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;s4s9;s8s11;s12;s13;s14;s15;s10s13s16;s17;s6;s14;s15;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0915,1.5061,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;7.0915,1.5048,0;6.6986,4.158,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.0908,1.0061,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;7.3409,1.0715,0;7.1914,4.2426,0;4.2608,4.8362,0;
Duplicates	DB12235
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12235.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12235.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12235.sdf