CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06157_s0_p0 (5681)

Formula C₂₁H₃₂N₂O₃

MW 360.5

InChIKey MPYLDWFDPHRTEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.8088

PSA 81.75

MR 101.962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.95832

PM7_Total_Energy_ev -4269.17299

PM7_Electronic_Energy_ev -37772.1795

PM7_Dipole_Debye 3.41408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.632

PM7_COSMO_Area_square_ang 376.83

PM7_COSMO_Volue_cubic_ang 456.13

PM7_Electron_Affinity_ev -0.632

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 10.2

PM7_Global_Hardness_ev 5.1

PM7_Global_Softness_ev 0.19607843137254902

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.275

PM7_Electrophilicity_ev 1.9571592156862745

OPENEYE_Name (3~{E},5~{S},8~{R},9~{R},10~{R},13~{S},14~{S})-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

SMILES C1(=NOCCN)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4=O)C)C

Canonical_SMILES NCCO/N=C/1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C)C

InChI 1/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3

InChI_3D 1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16+,17+,20+,21-/m0/s1

AuxInfo 1/0/N:19,18,9,7,4,10,8,11,20,21,5,6,1,13,14,15,12,2,3,17,16,23,22,24,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s7;;s10;s2s5;s6;s9s13;s10s13;s3s11s14;s8s12s15;s16;s17;;s20;w1;s20;d2;d3;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:;2.6037,-.4989,0;5.2187,3.0279,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-2.5944,-2.5038,0;-1.7291,-2.0025,0;-.8653,-.5013,0;-3.4597,-3.0051,0;2.6036,-1.4989,0;5.2185,4.0279,0;-.8638,-1.5013,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;.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;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;-2.3438,-2.9364,0;-2.845,-2.0712,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-3.459,-3.5051,0;-3.8931,-2.7557,0;

Duplicates DB06157_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p0.sdf

Formula	C₂₁H₃₂N₂O₃
MW	360.5
InChIKey	MPYLDWFDPHRTEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.8088
PSA	81.75
MR	101.962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.95832
PM7_Total_Energy_ev	-4269.17299
PM7_Electronic_Energy_ev	-37772.1795
PM7_Dipole_Debye	3.41408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.632
PM7_COSMO_Area_square_ang	376.83
PM7_COSMO_Volue_cubic_ang	456.13
PM7_Electron_Affinity_ev	-0.632
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	10.2
PM7_Global_Hardness_ev	5.1
PM7_Global_Softness_ev	0.19607843137254902
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.275
PM7_Electrophilicity_ev	1.9571592156862745
OPENEYE_Name	(3~{E},5~{S},8~{R},9~{R},10~{R},13~{S},14~{S})-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
SMILES	C1(=NOCCN)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4=O)C)C
Canonical_SMILES	NCCO/N=C/1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI	1/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3
InChI_3D	1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16+,17+,20+,21-/m0/s1
AuxInfo	1/0/N:19,18,9,7,4,10,8,11,20,21,5,6,1,13,14,15,12,2,3,17,16,23,22,24,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s7;;s10;s2s5;s6;s9s13;s10s13;s3s11s14;s8s12s15;s16;s17;;s20;w1;s20;d2;d3;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:;2.6037,-.4989,0;5.2187,3.0279,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-2.5944,-2.5038,0;-1.7291,-2.0025,0;-.8653,-.5013,0;-3.4597,-3.0051,0;2.6036,-1.4989,0;5.2185,4.0279,0;-.8638,-1.5013,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;.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;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;-2.3438,-2.9364,0;-2.845,-2.0712,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-3.459,-3.5051,0;-3.8931,-2.7557,0;
Duplicates	DB06157_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p0.sdf