CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00304 (273)

Formula C₂₂H₃₀O

MW 310.48

InChIKey RPLCPCMSCLEKRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.8697

PSA 20.23

MR 97.5658

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.32971

PM7_Total_Energy_ev -3401.29245

PM7_Electronic_Energy_ev -30854.67094

PM7_Dipole_Debye 2.03562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev 1.264

PM7_COSMO_Area_square_ang 333.77

PM7_COSMO_Volue_cubic_ang 418.7

PM7_Electron_Affinity_ev -1.264

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 10.42

PM7_Global_Hardness_ev 5.21

PM7_Global_Softness_ev 0.19193857965451055

PM7_Chemical_Potential_ev -3.946

PM7_Electronigativity_ev 3.946

PM7_Back_Donation_Energy_ev -1.3025

PM7_Electrophilicity_ev 1.4943297504798465

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-11-methylene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

SMILES C#CC1(CCC2C1(CC(=C)C3C2CCC4=CCCCC43)CC)O

Canonical_SMILES CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=CCCC[C@H]31

InChI 1/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3

InChI_3D 1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:21,1,6,22,2,7,10,3,12,8,11,13,14,9,5,4,15,17,18,16,20,19,23/rA:53cCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s4;s5;s7;s8;s10;;s13;s4s12;s5s15;s11s16;s13s17;s2s14;s9s18s19;;s20s21;s19;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;/rC:6.9904,5.1312,0;6.3461,4.3663,0;.8679,-.4977,0;1.7371,0,0;2.5967,2.5196,0;1.0802,3.3929,0;;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;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;4.3406,5.2684,0;4.3437,4.2684,0;4.5742,3.7925,0;7.3125,5.5136,0;.8677,-.9977,0;.6474,3.1424,0;1.0796,3.8929,0;-.1701,-.4702,0;-.4925,.0863,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;4.7442,4.2627,0;

Duplicates DB00304

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00304.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00304.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00304.sdf

Formula	C₂₂H₃₀O
MW	310.48
InChIKey	RPLCPCMSCLEKRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.8697
PSA	20.23
MR	97.5658
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.32971
PM7_Total_Energy_ev	-3401.29245
PM7_Electronic_Energy_ev	-30854.67094
PM7_Dipole_Debye	2.03562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	1.264
PM7_COSMO_Area_square_ang	333.77
PM7_COSMO_Volue_cubic_ang	418.7
PM7_Electron_Affinity_ev	-1.264
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	10.42
PM7_Global_Hardness_ev	5.21
PM7_Global_Softness_ev	0.19193857965451055
PM7_Chemical_Potential_ev	-3.946
PM7_Electronigativity_ev	3.946
PM7_Back_Donation_Energy_ev	-1.3025
PM7_Electrophilicity_ev	1.4943297504798465
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-11-methylene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILES	C#CC1(CCC2C1(CC(=C)C3C2CCC4=CCCCC43)CC)O
Canonical_SMILES	CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=CCCC[C@H]31
InChI	1/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3
InChI_3D	1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:21,1,6,22,2,7,10,3,12,8,11,13,14,9,5,4,15,17,18,16,20,19,23/rA:53cCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s4;s5;s7;s8;s10;;s13;s4s12;s5s15;s11s16;s13s17;s2s14;s9s18s19;;s20s21;s19;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;/rC:6.9904,5.1312,0;6.3461,4.3663,0;.8679,-.4977,0;1.7371,0,0;2.5967,2.5196,0;1.0802,3.3929,0;;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;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;4.3406,5.2684,0;4.3437,4.2684,0;4.5742,3.7925,0;7.3125,5.5136,0;.8677,-.9977,0;.6474,3.1424,0;1.0796,3.8929,0;-.1701,-.4702,0;-.4925,.0863,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;4.7442,4.2627,0;
Duplicates	DB00304
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00304.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00304.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00304.sdf