CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5770_p0 (2488)

Formula C₁₆H₂₀N₂O

MW 256.35

InChIKey YYWGABLTRMRUIT-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.4209

PSA 44.89

MR 80.0414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.83799

PM7_Total_Energy_ev -2903.4029

PM7_Electronic_Energy_ev -22587.25283

PM7_Dipole_Debye 6.49759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 267.21

PM7_COSMO_Volue_cubic_ang 314.03

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.1649054445327582

OPENEYE_Name (1~{R},9~{R},10~{R})-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,16-trien-5-one

SMILES c1cc(=O)[nH]c2c1C34CC(=CC(C2)C3CCCN4)C

Canonical_SMILES CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(=O)[nH]3

InChI 1/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1

AuxInfo 1/1/N:16,10,11,1,2,12,3,9,8,5,13,14,4,6,7,15,18,17,19/F:m/rA:39cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s2;s5;s6;;s10;s10;s3s9;s11s13;s4s8s14;s5;s6s7;s12s15;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s18;/rC:1.5633,-.8971,0;.5222,-.8983,0;2.0743,2.8239,0;2.0744,.0043,0;1.5521,1.931,0;1.5521,.9024,0;;2.0743,1.033,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;2.9694,.5112,0;-.1979,1.9332,0;.5188,.8993,0;3.4818,-.38,0;-1,-.0017,0;1.8152,-1.329,0;.2731,-1.3318,0;1.9529,3.3089,0;1.9866,.5407,0;1.582,.9458,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;-.1985,1.4332,0;-.1973,2.4332,0;-.6979,1.9338,0;.2681,1.3319,0;3.2304,-.8122,0;

Duplicates ChEBI5770_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5770_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5770_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5770_p0.sdf

Formula	C₁₆H₂₀N₂O
MW	256.35
InChIKey	YYWGABLTRMRUIT-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.4209
PSA	44.89
MR	80.0414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.83799
PM7_Total_Energy_ev	-2903.4029
PM7_Electronic_Energy_ev	-22587.25283
PM7_Dipole_Debye	6.49759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	267.21
PM7_COSMO_Volue_cubic_ang	314.03
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.1649054445327582
OPENEYE_Name	(1~{R},9~{R},10~{R})-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,16-trien-5-one
SMILES	c1cc(=O)[nH]c2c1C34CC(=CC(C2)C3CCCN4)C
Canonical_SMILES	CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(=O)[nH]3
InChI	1/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
AuxInfo	1/1/N:16,10,11,1,2,12,3,9,8,5,13,14,4,6,7,15,18,17,19/F:m/rA:39cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s2;s5;s6;;s10;s10;s3s9;s11s13;s4s8s14;s5;s6s7;s12s15;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s18;/rC:1.5633,-.8971,0;.5222,-.8983,0;2.0743,2.8239,0;2.0744,.0043,0;1.5521,1.931,0;1.5521,.9024,0;;2.0743,1.033,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;2.9694,.5112,0;-.1979,1.9332,0;.5188,.8993,0;3.4818,-.38,0;-1,-.0017,0;1.8152,-1.329,0;.2731,-1.3318,0;1.9529,3.3089,0;1.9866,.5407,0;1.582,.9458,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;-.1985,1.4332,0;-.1973,2.4332,0;-.6979,1.9338,0;.2681,1.3319,0;3.2304,-.8122,0;
Duplicates	ChEBI5770_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5770_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5770_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5770_p0.sdf