CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09124 (8765)

Formula C₂₃H₃₂O₂

MW 340.5

InChIKey HCFSGRMEEXUOSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.2797

PSA 34.14

MR 102.891

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.26434

PM7_Total_Energy_ev -3848.47892

PM7_Electronic_Energy_ev -35483.64947

PM7_Dipole_Debye 3.02733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 349.98

PM7_COSMO_Volue_cubic_ang 447.09

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.7450086324398

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-6,10,13,17-tetramethyl-2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1=C2C(=CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)C)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)C(=O)C)C)C)C

InChI 1/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3

InChI_3D 1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,7,10,9,8,11,12,2,1,4,6,5,13,14,15,3,16,17,18,25,24/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s5;s7;;;s9;s10;s2;s10s13;s9s13;s3s8s14;s6s11;s12s15s17;s4;s6;s16;s17;s18;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;7.3306,4.1908,0;.8686,.5076,0;4.0908,4.366,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;

Duplicates DB09124

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09124.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09124.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09124.sdf

Formula	C₂₃H₃₂O₂
MW	340.5
InChIKey	HCFSGRMEEXUOSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.2797
PSA	34.14
MR	102.891
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.26434
PM7_Total_Energy_ev	-3848.47892
PM7_Electronic_Energy_ev	-35483.64947
PM7_Dipole_Debye	3.02733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	349.98
PM7_COSMO_Volue_cubic_ang	447.09
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.7450086324398
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-6,10,13,17-tetramethyl-2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(=CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)C)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)C(=O)C)C)C)C
InChI	1/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3
InChI_3D	1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,7,10,9,8,11,12,2,1,4,6,5,13,14,15,3,16,17,18,25,24/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s5;s7;;;s9;s10;s2;s10s13;s9s13;s3s8s14;s6s11;s12s15s17;s4;s6;s16;s17;s18;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;7.3306,4.1908,0;.8686,.5076,0;4.0908,4.366,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;
Duplicates	DB09124
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09124.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09124.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09124.sdf