CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01526 (1730)

Formula C₁₉H₃₀O₂

MW 290.44

InChIKey BTTWKVFKBPAFDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.671

PSA 40.46

MR 86.3206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.91678

PM7_Total_Energy_ev -3330.45551

PM7_Electronic_Energy_ev -28623.23032

PM7_Dipole_Debye 1.93399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev 1.094

PM7_COSMO_Area_square_ang 306.86

PM7_COSMO_Volue_cubic_ang 382.9

PM7_Electron_Affinity_ev -1.094

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 10.461

PM7_Global_Hardness_ev 5.2305

PM7_Global_Softness_ev 0.1911863110601281

PM7_Chemical_Potential_ev -4.1365

PM7_Electronigativity_ev 4.1365

PM7_Back_Donation_Energy_ev -1.307625

PM7_Electrophilicity_ev 1.6356593298919797

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-diol

SMILES C1=C2CCC3C(C2(CCC1O)C)CCC4(C3CCC4O)C

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

InChI 1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3

InChI_3D 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,3,4,6,8,5,7,9,10,1,2,11,12,14,13,15,16,17,20,21/rA:51cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;;;s6;s5;s7;s1s5;s4;s7s12;s6s12;s8;s2s9s13;s10s14s15;s16;s17;s11;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;/rC:.8679,-.4977,0;1.7371,0,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.3402,-.9404,0;6.3461,4.3663,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4925,.0863,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8324,-1.0281,0;6.176,4.8365,0;

Duplicates DB01526

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01526.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01526.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01526.sdf

Formula	C₁₉H₃₀O₂
MW	290.44
InChIKey	BTTWKVFKBPAFDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.671
PSA	40.46
MR	86.3206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.91678
PM7_Total_Energy_ev	-3330.45551
PM7_Electronic_Energy_ev	-28623.23032
PM7_Dipole_Debye	1.93399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	1.094
PM7_COSMO_Area_square_ang	306.86
PM7_COSMO_Volue_cubic_ang	382.9
PM7_Electron_Affinity_ev	-1.094
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	10.461
PM7_Global_Hardness_ev	5.2305
PM7_Global_Softness_ev	0.1911863110601281
PM7_Chemical_Potential_ev	-4.1365
PM7_Electronigativity_ev	4.1365
PM7_Back_Donation_Energy_ev	-1.307625
PM7_Electrophilicity_ev	1.6356593298919797
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-diol
SMILES	C1=C2CCC3C(C2(CCC1O)C)CCC4(C3CCC4O)C
Canonical_SMILES	O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI	1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3
InChI_3D	1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,3,4,6,8,5,7,9,10,1,2,11,12,14,13,15,16,17,20,21/rA:51cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;;;s6;s5;s7;s1s5;s4;s7s12;s6s12;s8;s2s9s13;s10s14s15;s16;s17;s11;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;/rC:.8679,-.4977,0;1.7371,0,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.3402,-.9404,0;6.3461,4.3663,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4925,.0863,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8324,-1.0281,0;6.176,4.8365,0;
Duplicates	DB01526
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01526.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01526.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01526.sdf