CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00783 (881)

Formula C₁₈H₂₄O₂

MW 272.39

InChIKey VOXZDWNPVJITMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

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 3.13

logP 3.6092

PSA 40.46

MR 81.0268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.52117

PM7_Total_Energy_ev -3126.4025

PM7_Electronic_Energy_ev -24554.79974

PM7_Dipole_Debye 3.40877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 290.3

PM7_COSMO_Volue_cubic_ang 344.75

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.093559312145794

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4O)C)O

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

InChI 1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3

InChI_3D 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

AuxInfo 1/0/N:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,19,20/rA:44cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;s6;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;/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;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;.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;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;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;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates DB00783

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00783.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00783.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00783.sdf

Formula	C₁₈H₂₄O₂
MW	272.39
InChIKey	VOXZDWNPVJITMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
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	3.13
logP	3.6092
PSA	40.46
MR	81.0268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.52117
PM7_Total_Energy_ev	-3126.4025
PM7_Electronic_Energy_ev	-24554.79974
PM7_Dipole_Debye	3.40877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	290.3
PM7_COSMO_Volue_cubic_ang	344.75
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.093559312145794
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4O)C)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3
InChI_3D	1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
AuxInfo	1/0/N:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,19,20/rA:44cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;s6;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;/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;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;.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;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;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;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	DB00783
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00783.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00783.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00783.sdf