CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189178 (2531231)

Formula C₂₁H₃₁NO₅

MW 377.48

InChIKey AWOHBEKLDFBLBB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.0262

PSA 96.19

MR 101.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.45848

PM7_Total_Energy_ev -4660.67508

PM7_Electronic_Energy_ev -40443.49573

PM7_Dipole_Debye 3.72263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev 0.621

PM7_COSMO_Area_square_ang 378.11

PM7_COSMO_Volue_cubic_ang 464.07

PM7_Electron_Affinity_ev -0.621

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 2.0111523121387282

OPENEYE_Name 2-[(~{E})-[(5~{S},6~{R},8~{R},9~{S},10~{R},13~{S},14~{S})-6-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

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

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

InChI 1/C21H31NO5/c1-20-7-5-12(22-27-11-19(25)26)9-16(20)17(23)10-13-14-3-4-18(24)21(14,2)8-6-15(13)20/h13-17,23H,3-11H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H31NO5/c1-20-7-5-12(22-27-11-19(25)26)9-16(20)17(23)10-13-14-3-4-18(24)21(14,2)8-6-15(13)20/h13-17,23H,3-11H2,1-2H3,(H,25,26)/b22-12+/t13-,14-,15-,16+,17+,20+,21-/m0/s1

AuxInfo 1/1/N:20,19,8,6,4,9,7,10,5,11,21,1,15,13,14,12,16,2,3,18,17,22,26,23,24,25,27/E:(25,26)/F:20,19,8,6,4,9,7,10,5,11,21,1,15,13,14,12,16,2,3,18,17,22,26,23,25,24,27/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;s6;;s9;;s5;s8;s9;s11s13s14;s11s12;s2s10s13;s7s12s14;s17;s18;s3;w1;d2;d3;s3;s16;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:;5.2187,3.0279,0;-2.5944,-2.5038,0;0,1.0056,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-1.7291,-2.0025,0;-.8653,-.5013,0;5.2185,4.0279,0;-3.4612,-2.0051,0;-2.593,-3.5038,0;3.7278,-1.8401,0;-.8638,-1.5013,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;2.2824,-.882,0;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;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-3.0256,-3.7544,0;3.5565,-2.3099,0;

Duplicates CHEMBL5189178

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189178.sdf

Formula	C₂₁H₃₁NO₅
MW	377.48
InChIKey	AWOHBEKLDFBLBB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.0262
PSA	96.19
MR	101.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.45848
PM7_Total_Energy_ev	-4660.67508
PM7_Electronic_Energy_ev	-40443.49573
PM7_Dipole_Debye	3.72263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	0.621
PM7_COSMO_Area_square_ang	378.11
PM7_COSMO_Volue_cubic_ang	464.07
PM7_Electron_Affinity_ev	-0.621
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	2.0111523121387282
OPENEYE_Name	2-[(~{E})-[(5~{S},6~{R},8~{R},9~{S},10~{R},13~{S},14~{S})-6-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
SMILES	C1(=NOCC(=O)O)CCC2(C(C1)C(CC3C2CCC4(C3CCC4=O)C)O)C
Canonical_SMILES	OC(=O)CO/N=C/1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI	1/C21H31NO5/c1-20-7-5-12(22-27-11-19(25)26)9-16(20)17(23)10-13-14-3-4-18(24)21(14,2)8-6-15(13)20/h13-17,23H,3-11H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H31NO5/c1-20-7-5-12(22-27-11-19(25)26)9-16(20)17(23)10-13-14-3-4-18(24)21(14,2)8-6-15(13)20/h13-17,23H,3-11H2,1-2H3,(H,25,26)/b22-12+/t13-,14-,15-,16+,17+,20+,21-/m0/s1
AuxInfo	1/1/N:20,19,8,6,4,9,7,10,5,11,21,1,15,13,14,12,16,2,3,18,17,22,26,23,24,25,27/E:(25,26)/F:20,19,8,6,4,9,7,10,5,11,21,1,15,13,14,12,16,2,3,18,17,22,26,23,25,24,27/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;s6;;s9;;s5;s8;s9;s11s13s14;s11s12;s2s10s13;s7s12s14;s17;s18;s3;w1;d2;d3;s3;s16;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:;5.2187,3.0279,0;-2.5944,-2.5038,0;0,1.0056,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-1.7291,-2.0025,0;-.8653,-.5013,0;5.2185,4.0279,0;-3.4612,-2.0051,0;-2.593,-3.5038,0;3.7278,-1.8401,0;-.8638,-1.5013,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;2.2824,-.882,0;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;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-3.0256,-3.7544,0;3.5565,-2.3099,0;
Duplicates	CHEMBL5189178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189178.sdf