CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12487 (10252)

Formula C₂₂H₃₂O₂

MW 328.49

InChIKey IUWKNLFTJBHTSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.3465

PSA 18.46

MR 99.84

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.28382

PM7_Total_Energy_ev -3725.41609

PM7_Electronic_Energy_ev -32022.68259

PM7_Dipole_Debye 2.74975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 368.8

PM7_COSMO_Volue_cubic_ang 432.83

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -4.092

PM7_Electronigativity_ev 4.092

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 1.8763406544150605

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC)C)OCCC

Canonical_SMILES CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC)C

InChI 1/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3

InChI_3D 1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1

AuxInfo 1/0/N:19,18,20,21,7,2,8,1,10,11,9,12,22,3,5,6,4,13,14,15,16,17,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;s19;s21;s6s22;s16s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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;-3.4656,.9949,0;3.9297,4.5571,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8653,-.5013,0;4.5742,3.7925,0;.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;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.2162,1.4283,0;-3.7149,.5616,0;-3.8989,1.2443,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;-2.8482,.0628,0;-2.3494,.9296,0;-1.9814,-.4359,0;-1.4827,.4308,0;

Duplicates DB12487

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12487.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12487.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12487.sdf

Formula	C₂₂H₃₂O₂
MW	328.49
InChIKey	IUWKNLFTJBHTSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.3465
PSA	18.46
MR	99.84
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.28382
PM7_Total_Energy_ev	-3725.41609
PM7_Electronic_Energy_ev	-32022.68259
PM7_Dipole_Debye	2.74975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	368.8
PM7_COSMO_Volue_cubic_ang	432.83
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-4.092
PM7_Electronigativity_ev	4.092
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	1.8763406544150605
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{S})-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC)C)OCCC
Canonical_SMILES	CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC)C
InChI	1/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3
InChI_3D	1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
AuxInfo	1/0/N:19,18,20,21,7,2,8,1,10,11,9,12,22,3,5,6,4,13,14,15,16,17,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;s19;s21;s6s22;s16s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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;-3.4656,.9949,0;3.9297,4.5571,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8653,-.5013,0;4.5742,3.7925,0;.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;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.2162,1.4283,0;-3.7149,.5616,0;-3.8989,1.2443,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;-2.8482,.0628,0;-2.3494,.9296,0;-1.9814,-.4359,0;-1.4827,.4308,0;
Duplicates	DB12487
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12487.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12487.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12487.sdf