CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192613 (106168)

Formula C₂₁H₃₂N₂O₂

MW 344.5

InChIKey SWPAIUOYLTYQKK-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.4114

PSA 68.88

MR 100.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.12851

PM7_Total_Energy_ev -3974.72051

PM7_Electronic_Energy_ev -36461.71158

PM7_Dipole_Debye 6.98683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev 0.388

PM7_COSMO_Area_square_ang 344.31

PM7_COSMO_Volue_cubic_ang 436.51

PM7_Electron_Affinity_ev -0.388

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.01

PM7_Electronigativity_ev 4.01

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 1.8281150522964984

OPENEYE_Name (1~{S},2~{S},10~{S},13~{R},14~{S},17~{S},18~{S})-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icos-4(8)-en-5-one

SMILES c12c([nH][nH]c1=O)CC3CCC4C(C3(C2)C)CCC5(C4CCC5(C)O)C

Canonical_SMILES O=c1[nH][nH]c2c1C[C@@]1(C)[C@H](C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C)O)C

InChI 1/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,21,6,7,8,9,10,11,5,4,12,13,1,14,15,2,3,16,17,18,22,23,24,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s4s12s14;s10s15;s11s17;s16;s17;s18;s2;s3s22;d3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;/rC:-6.0928,-1.5052,0;-6.0928,-2.5163,0;-7.84,-1.5052,0;-5.2249,-1.0027,0;-5.2249,-3.0139,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-3.4961,.0034,0;-.0013,-1.0102,0;-2.6185,.5074,0;;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-4.357,-1.5106,0;-1.7438,.0022,0;-.8741,.5117,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-2.0019,1.8498,0;-6.9636,-3.0247,0;-7.84,-2.5163,0;-8.5471,-.7981,0;.2533,1.8501,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-4.9041,-3.3974,0;-5.546,-3.3972,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;-3.9883,-.0845,0;-3.6671,.4733,0;.4987,-1.0109,0;-.002,-1.5102,0;-2.9393,.8909,0;-2.2968,.8901,0;.1731,.4691,0;.4922,-.0882,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-4.9752,-2.4422,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;-1.6196,2.172,0;-2.3242,2.2321,0;-2.3843,1.5275,0;-6.9629,-3.5247,0;-8.2733,-2.7659,0;.0832,2.3203,0;

Duplicates ChEBI192613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192613.sdf

Formula	C₂₁H₃₂N₂O₂
MW	344.5
InChIKey	SWPAIUOYLTYQKK-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.4114
PSA	68.88
MR	100.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.12851
PM7_Total_Energy_ev	-3974.72051
PM7_Electronic_Energy_ev	-36461.71158
PM7_Dipole_Debye	6.98683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	0.388
PM7_COSMO_Area_square_ang	344.31
PM7_COSMO_Volue_cubic_ang	436.51
PM7_Electron_Affinity_ev	-0.388
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.01
PM7_Electronigativity_ev	4.01
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	1.8281150522964984
OPENEYE_Name	(1~{S},2~{S},10~{S},13~{R},14~{S},17~{S},18~{S})-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icos-4(8)-en-5-one
SMILES	c12c([nH][nH]c1=O)CC3CCC4C(C3(C2)C)CCC5(C4CCC5(C)O)C
Canonical_SMILES	O=c1[nH][nH]c2c1C[C@@]1(C)[C@H](C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C)O)C
InChI	1/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,21,6,7,8,9,10,11,5,4,12,13,1,14,15,2,3,16,17,18,22,23,24,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s4s12s14;s10s15;s11s17;s16;s17;s18;s2;s3s22;d3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;/rC:-6.0928,-1.5052,0;-6.0928,-2.5163,0;-7.84,-1.5052,0;-5.2249,-1.0027,0;-5.2249,-3.0139,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-3.4961,.0034,0;-.0013,-1.0102,0;-2.6185,.5074,0;;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-4.357,-1.5106,0;-1.7438,.0022,0;-.8741,.5117,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-2.0019,1.8498,0;-6.9636,-3.0247,0;-7.84,-2.5163,0;-8.5471,-.7981,0;.2533,1.8501,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-4.9041,-3.3974,0;-5.546,-3.3972,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;-3.9883,-.0845,0;-3.6671,.4733,0;.4987,-1.0109,0;-.002,-1.5102,0;-2.9393,.8909,0;-2.2968,.8901,0;.1731,.4691,0;.4922,-.0882,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-4.9752,-2.4422,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;-1.6196,2.172,0;-2.3242,2.2321,0;-2.3843,1.5275,0;-6.9629,-3.5247,0;-8.2733,-2.7659,0;.0832,2.3203,0;
Duplicates	ChEBI192613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192613.sdf