CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29677_s0 (8772)

Formula C₁₆H₁₄N₂O₃

MW 282.3

InChIKey CMJFOBNRYRSQGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.6229

PSA 72.31

MR 79.2583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.56166

PM7_Total_Energy_ev -3411.10963

PM7_Electronic_Energy_ev -23645.66141

PM7_Dipole_Debye 2.2542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -2.179

PM7_COSMO_Area_square_ang 296.82

PM7_COSMO_Volue_cubic_ang 326.24

PM7_Electron_Affinity_ev 2.179

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -5.609

PM7_Electronigativity_ev 5.609

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 4.586134256559767

OPENEYE_Name methyl 6-[(1~{S})-1-hydroxyethyl]phenazine-1-carboxylate

SMILES c1cc(c2c(c1)nc3c(cccc3n2)C(C)O)C(=O)OC

Canonical_SMILES COC(=O)c1cccc2c1nc1cccc(c1n2)[C@@H](O)C

InChI 1/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3

InChI_3D 1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:14,15,2,1,4,3,6,5,16,8,7,10,9,12,11,13,18,17,20,19,21/rA:35cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;;;s8s14;d10s11;s9d12;d13;s16;s13s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s20;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8676,-1.4978,0;3.3385,3.2632,0;.0011,-2.9975,0;4.3385,3.2649,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7334,-1.9981,0;4.3367,4.2649,0;.0014,-1.9975,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;3.3376,3.7632,0;3.3393,2.7632,0;2.8385,3.2623,0;-.4989,-2.9974,0;.5011,-2.9977,0;.0009,-3.4975,0;4.8385,3.2658,0;4.7693,4.5156,0;

Duplicates ChEBI29677_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29677_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29677_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29677_s0.sdf

Formula	C₁₆H₁₄N₂O₃
MW	282.3
InChIKey	CMJFOBNRYRSQGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.6229
PSA	72.31
MR	79.2583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.56166
PM7_Total_Energy_ev	-3411.10963
PM7_Electronic_Energy_ev	-23645.66141
PM7_Dipole_Debye	2.2542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-2.179
PM7_COSMO_Area_square_ang	296.82
PM7_COSMO_Volue_cubic_ang	326.24
PM7_Electron_Affinity_ev	2.179
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-5.609
PM7_Electronigativity_ev	5.609
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	4.586134256559767
OPENEYE_Name	methyl 6-[(1~{S})-1-hydroxyethyl]phenazine-1-carboxylate
SMILES	c1cc(c2c(c1)nc3c(cccc3n2)C(C)O)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc2c1nc1cccc(c1n2)[C@@H](O)C
InChI	1/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3
InChI_3D	1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:14,15,2,1,4,3,6,5,16,8,7,10,9,12,11,13,18,17,20,19,21/rA:35cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s7;;;s8s14;d10s11;s9d12;d13;s16;s13s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s20;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8676,-1.4978,0;3.3385,3.2632,0;.0011,-2.9975,0;4.3385,3.2649,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7334,-1.9981,0;4.3367,4.2649,0;.0014,-1.9975,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;.8679,2.0134,0;4.3417,-1.0013,0;3.3376,3.7632,0;3.3393,2.7632,0;2.8385,3.2623,0;-.4989,-2.9974,0;.5011,-2.9977,0;.0009,-3.4975,0;4.8385,3.2658,0;4.7693,4.5156,0;
Duplicates	ChEBI29677_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29677_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29677_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29677_s0.sdf