CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06871 (6192)

Formula C₁₉H₂₂O₂

MW 282.38

InChIKey FQMQOMRDADWGJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.1263

PSA 40.46

MR 86.2638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.28668

PM7_Total_Energy_ev -3221.90133

PM7_Electronic_Energy_ev -25218.26913

PM7_Dipole_Debye 3.07789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 293.93

PM7_COSMO_Volue_cubic_ang 351.72

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 2.630168855350843

OPENEYE_Name (13~{S},14~{S},17~{R})-13,17-dimethyl-12,14,15,16-tetrahydro-11~{H}-cyclopenta[a]phenanthrene-3,17-diol

SMILES c1cc2c(c3c1cc(cc3)O)CCC4(C2CCC4(C)O)C

Canonical_SMILES Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@@]2(C)O)C

InChI 1/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3

InChI_3D 1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1

AuxInfo 1/0/N:18,19,1,4,3,2,11,13,12,14,5,6,10,7,9,8,15,16,17,20,21/rA:43cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s3;s7d8;s4d5;s9;s11;;s13;s8s13;s12s15;s14s16;s16;s17;s10;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;/rC:2.6037,-.4989,0;.8679,1.5135,0;3.4748,.0023,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;6.3461,4.3663,0;2.6036,-.9989,0;.8679,2.0135,0;3.9075,-.2483,0;-.4337,1.2543,0;.8677,-.9977,0;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;6.2659,2.9853,0;6.585,2.428,0;3.9151,1.7591,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates DB06871

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06871.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06871.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06871.sdf

Formula	C₁₉H₂₂O₂
MW	282.38
InChIKey	FQMQOMRDADWGJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.1263
PSA	40.46
MR	86.2638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.28668
PM7_Total_Energy_ev	-3221.90133
PM7_Electronic_Energy_ev	-25218.26913
PM7_Dipole_Debye	3.07789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	293.93
PM7_COSMO_Volue_cubic_ang	351.72
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	2.630168855350843
OPENEYE_Name	(13~{S},14~{S},17~{R})-13,17-dimethyl-12,14,15,16-tetrahydro-11~{H}-cyclopenta[a]phenanthrene-3,17-diol
SMILES	c1cc2c(c3c1cc(cc3)O)CCC4(C2CCC4(C)O)C
Canonical_SMILES	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@@]2(C)O)C
InChI	1/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3
InChI_3D	1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
AuxInfo	1/0/N:18,19,1,4,3,2,11,13,12,14,5,6,10,7,9,8,15,16,17,20,21/rA:43cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s3;s7d8;s4d5;s9;s11;;s13;s8s13;s12s15;s14s16;s16;s17;s10;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;/rC:2.6037,-.4989,0;.8679,1.5135,0;3.4748,.0023,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;6.3461,4.3663,0;2.6036,-.9989,0;.8679,2.0135,0;3.9075,-.2483,0;-.4337,1.2543,0;.8677,-.9977,0;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;6.2659,2.9853,0;6.585,2.428,0;3.9151,1.7591,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	DB06871
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06871.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06871.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06871.sdf