CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06157_s0_p7 (5682)

Formula C₂₁H₃₃N₂O₃

MW 361.5

InChIKey MPYLDWFDPHRTEG-TYWIDAILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.3917

PSA 83.37

MR 103.22

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.00825

PM7_Total_Energy_ev -4275.95351

PM7_Electronic_Energy_ev -38058.35184

PM7_Dipole_Debye 36.23901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -4.222

PM7_COSMO_Area_square_ang 379.23

PM7_COSMO_Volue_cubic_ang 458.11

PM7_Electron_Affinity_ev 4.222

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -7.7215

PM7_Electronigativity_ev 7.7215

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 8.518582976139449

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

SMILES C1(=NOCC[NH3+])CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4=O)C)C

Canonical_SMILES [NH3+]CCO/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/p+1/fC21H33N2O3/h22H/q+1

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/p+1/b23-13+/t14-,15-,16+,17+,20+,21-/m0/s1

AuxInfo 1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.4626,-1.0051,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.3279,-1.5063,0;2.6036,-1.4989,0;5.2185,4.0279,0;-1.732,-.0025,0;-.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;-3.7133,-.5724,0;-3.212,-1.4377,0;-2.3467,-.9364,0;-2.848,-.0712,0;-4.5786,-1.0737,0;-4.0773,-1.939,0;-4.7606,-1.757,0;

Duplicates DB06157_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p7.sdf

Formula	C₂₁H₃₃N₂O₃
MW	361.5
InChIKey	MPYLDWFDPHRTEG-TYWIDAILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.3917
PSA	83.37
MR	103.22
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.00825
PM7_Total_Energy_ev	-4275.95351
PM7_Electronic_Energy_ev	-38058.35184
PM7_Dipole_Debye	36.23901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-4.222
PM7_COSMO_Area_square_ang	379.23
PM7_COSMO_Volue_cubic_ang	458.11
PM7_Electron_Affinity_ev	4.222
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-7.7215
PM7_Electronigativity_ev	7.7215
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	8.518582976139449
OPENEYE_Name	2-[(~{E})-[(5~{S},8~{R},9~{R},10~{R},13~{S},14~{S})-10,13-dimethyl-6,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethylammonium
SMILES	C1(=NOCC[NH3+])CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4=O)C)C
Canonical_SMILES	[NH3+]CCO/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/p+1/fC21H33N2O3/h22H/q+1
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/p+1/b23-13+/t14-,15-,16+,17+,20+,21-/m0/s1
AuxInfo	1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.4626,-1.0051,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.3279,-1.5063,0;2.6036,-1.4989,0;5.2185,4.0279,0;-1.732,-.0025,0;-.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;-3.7133,-.5724,0;-3.212,-1.4377,0;-2.3467,-.9364,0;-2.848,-.0712,0;-4.5786,-1.0737,0;-4.0773,-1.939,0;-4.7606,-1.757,0;
Duplicates	DB06157_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06157_s0_p7.sdf