CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07678 (7159)

Formula C₂₂H₃₀O₂

MW 326.48

InChIKey ANAMDWGJXBYJEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 4

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 4.53

logP 5.0324

PSA 40.46

MR 100.732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.04339

PM7_Total_Energy_ev -3698.58531

PM7_Electronic_Energy_ev -32045.25289

PM7_Dipole_Debye 3.23961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 355.15

PM7_COSMO_Volue_cubic_ang 426.66

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.238

PM7_Electronigativity_ev 4.238

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.0582906257162503

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},17~{S})-2-[(~{Z})-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES c1c(c(cc2c1C3CCC4(C(C3CC2)CCC4O)C)O)C=CCC

Canonical_SMILES CC/C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

InChI 1/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3

InChI_3D 1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1

AuxInfo 1/0/N:21,20,22,8,7,9,10,12,13,11,14,1,2,5,3,15,16,4,17,6,18,19,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;w7;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;;s8s21;s6;s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;;-.8675,1.5031,0;-1.732,1.0005,0;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;-3.467,1.9954,0;-2.5995,1.498,0;-.8653,-.5013,0;6.3461,4.3663,0;.8679,2.0135,0;.8677,-.9977,0;-.869,2.0031,0;-1.7306,.5005,0;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;6.5915,1.5055,0;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;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-3.7158,1.5617,0;-3.2183,2.4292,0;-3.9008,2.2442,0;-2.8483,1.0642,0;-2.3508,1.9317,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates DB07678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07678.sdf

Formula	C₂₂H₃₀O₂
MW	326.48
InChIKey	ANAMDWGJXBYJEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	4
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	4.53
logP	5.0324
PSA	40.46
MR	100.732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.04339
PM7_Total_Energy_ev	-3698.58531
PM7_Electronic_Energy_ev	-32045.25289
PM7_Dipole_Debye	3.23961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	355.15
PM7_COSMO_Volue_cubic_ang	426.66
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.238
PM7_Electronigativity_ev	4.238
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.0582906257162503
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{S})-2-[(~{Z})-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	c1c(c(cc2c1C3CCC4(C(C3CC2)CCC4O)C)O)C=CCC
Canonical_SMILES	CC/C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3
InChI_3D	1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1
AuxInfo	1/0/N:21,20,22,8,7,9,10,12,13,11,14,1,2,5,3,15,16,4,17,6,18,19,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;w7;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;;s8s21;s6;s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;;-.8675,1.5031,0;-1.732,1.0005,0;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;-3.467,1.9954,0;-2.5995,1.498,0;-.8653,-.5013,0;6.3461,4.3663,0;.8679,2.0135,0;.8677,-.9977,0;-.869,2.0031,0;-1.7306,.5005,0;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;6.5915,1.5055,0;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;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-3.7158,1.5617,0;-3.2183,2.4292,0;-3.9008,2.2442,0;-2.8483,1.0642,0;-2.3508,1.9317,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	DB07678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07678.sdf