CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182697 (97701)

Formula C₁₅H₁₆N₂O₃

MW 272.3

InChIKey FMDMLXZPCLVWSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.14708

PSA 66.47

MR 75.815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.96316

PM7_Total_Energy_ev -3315.0717

PM7_Electronic_Energy_ev -22184.14457

PM7_Dipole_Debye 2.17514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 305.24

PM7_COSMO_Volue_cubic_ang 336.08

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 3.1891667863984674

OPENEYE_Name 3-[(7-methoxy-2-oxo-chromen-4-yl)methyl-methyl-amino]propanenitrile

SMILES C(#N)CCN(C)Cc1c2ccc(cc2oc(=O)c1)OC

Canonical_SMILES N#CCCN(Cc1cc(=O)oc2c1ccc(c2)OC)C

InChI 1/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3

InChI_3D 1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3

AuxInfo 1/0/N:11,12,13,3,2,1,15,8,4,14,9,7,5,6,10,16,17,18,20,19/rA:36cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;s2;s4d5;s3d4;;s5d8;s8;;;s1;s9;s13;t1;s11s14s15;d10;s6s10;s7s12;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.0051,-3.996,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4617,-3.0056,0;-.8705,2.5031,0;.8623,-3.4984,0;2.5999,-1.5032,0;1.7297,-3.0008,0;-.8725,-4.4937,0;2.5971,-2.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.7129,-2.5732,0;3.2106,-3.4379,0;3.8941,-3.2568,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.1111,-3.9321,0;.6135,-3.0647,0;2.0999,-1.5018,0;3.0998,-1.5046,0;1.9785,-3.4345,0;1.4809,-2.5671,0;

Duplicates ChEBI182697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182697.sdf

Formula	C₁₅H₁₆N₂O₃
MW	272.3
InChIKey	FMDMLXZPCLVWSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.14708
PSA	66.47
MR	75.815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.96316
PM7_Total_Energy_ev	-3315.0717
PM7_Electronic_Energy_ev	-22184.14457
PM7_Dipole_Debye	2.17514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	305.24
PM7_COSMO_Volue_cubic_ang	336.08
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	3.1891667863984674
OPENEYE_Name	3-[(7-methoxy-2-oxo-chromen-4-yl)methyl-methyl-amino]propanenitrile
SMILES	C(#N)CCN(C)Cc1c2ccc(cc2oc(=O)c1)OC
Canonical_SMILES	N#CCCN(Cc1cc(=O)oc2c1ccc(c2)OC)C
InChI	1/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3
InChI_3D	1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3
AuxInfo	1/0/N:11,12,13,3,2,1,15,8,4,14,9,7,5,6,10,16,17,18,20,19/rA:36cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;s2;s4d5;s3d4;;s5d8;s8;;;s1;s9;s13;t1;s11s14s15;d10;s6s10;s7s12;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.0051,-3.996,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4617,-3.0056,0;-.8705,2.5031,0;.8623,-3.4984,0;2.5999,-1.5032,0;1.7297,-3.0008,0;-.8725,-4.4937,0;2.5971,-2.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.7129,-2.5732,0;3.2106,-3.4379,0;3.8941,-3.2568,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.1111,-3.9321,0;.6135,-3.0647,0;2.0999,-1.5018,0;3.0998,-1.5046,0;1.9785,-3.4345,0;1.4809,-2.5671,0;
Duplicates	ChEBI182697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182697.sdf