CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13386 (11129)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey UHQGCIIQUZBJAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.883

PSA 49.69

MR 86.6576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.97621

PM7_Total_Energy_ev -3571.12989

PM7_Electronic_Energy_ev -28831.88879

PM7_Dipole_Debye 2.52441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 316.53

PM7_COSMO_Volue_cubic_ang 376.09

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 1.9428363184912398

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

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

Canonical_SMILES COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C

InChI 1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3

InChI_3D 1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1

AuxInfo 1/0/N:18,19,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;s4s9;s8s12;s11s13;s11;s15;s10s14s16;s17;;s15;s16;s6s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;/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;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8638,-1.5013,0;6.6986,4.158,0;4.0908,4.366,0;-.8653,-.5013,0;.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;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;7.1914,4.2426,0;4.2608,4.8362,0;

Duplicates DB13386

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13386.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13386.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13386.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	UHQGCIIQUZBJAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.883
PSA	49.69
MR	86.6576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.97621
PM7_Total_Energy_ev	-3571.12989
PM7_Electronic_Energy_ev	-28831.88879
PM7_Dipole_Debye	2.52441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	316.53
PM7_COSMO_Volue_cubic_ang	376.09
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	1.9428363184912398
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)O)C)OC
Canonical_SMILES	COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C
InChI	1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3
InChI_3D	1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1
AuxInfo	1/0/N:18,19,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;s4s9;s8s12;s11s13;s11;s15;s10s14s16;s17;;s15;s16;s6s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;/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;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8638,-1.5013,0;6.6986,4.158,0;4.0908,4.366,0;-.8653,-.5013,0;.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;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;7.1914,4.2426,0;4.2608,4.8362,0;
Duplicates	DB13386
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13386.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13386.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13386.sdf