CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182487 (97578)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey IXRKDGGGFFCRIR-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.7209

PSA 51.32

MR 75.1817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.7296

PM7_Total_Energy_ev -3116.76702

PM7_Electronic_Energy_ev -21081.89572

PM7_Dipole_Debye 4.86665

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 273.74

PM7_COSMO_Volue_cubic_ang 302.72

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.008516211825861

OPENEYE_Name 9-methoxy-2,2-dimethyl-6~{H}-pyrano[3,2-c]quinolin-5-one

SMILES c1cc(cc2c1[nH]c(=O)c3c2OC(C=C3)(C)C)OC

Canonical_SMILES COc1ccc2c(c1)c1OC(C)(C)C=Cc1c(=O)[nH]2

InChI 1/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17)

AuxInfo 1/1/N:13,14,15,2,1,7,8,3,6,10,4,5,9,11,12,16,17,19,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;s4;s7d9;s10;s8;s12;s12;;s5s11;d11;s9s12;s6s15;s1;s2;s3;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.5098,.866,0;;1.5058,-.8814,0;2.0078,-.0133,0;1.5098,.8605,0;.4981,-.8737,0;4.5383,.8534,0;5.0414,-.0275,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;.4868,-2.6057,0;2.0203,1.7335,0;3.5324,2.5965,0;3.5212,-.8973,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;4.7889,1.2861,0;5.5414,-.0294,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;1.7717,2.1673,0;

Duplicates ChEBI182487

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182487.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	IXRKDGGGFFCRIR-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.7209
PSA	51.32
MR	75.1817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.7296
PM7_Total_Energy_ev	-3116.76702
PM7_Electronic_Energy_ev	-21081.89572
PM7_Dipole_Debye	4.86665
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	273.74
PM7_COSMO_Volue_cubic_ang	302.72
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.008516211825861
OPENEYE_Name	9-methoxy-2,2-dimethyl-6~{H}-pyrano[3,2-c]quinolin-5-one
SMILES	c1cc(cc2c1[nH]c(=O)c3c2OC(C=C3)(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c1OC(C)(C)C=Cc1c(=O)[nH]2
InChI	1/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17)
AuxInfo	1/1/N:13,14,15,2,1,7,8,3,6,10,4,5,9,11,12,16,17,19,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;s4;s7d9;s10;s8;s12;s12;;s5s11;d11;s9s12;s6s15;s1;s2;s3;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.5098,.866,0;;1.5058,-.8814,0;2.0078,-.0133,0;1.5098,.8605,0;.4981,-.8737,0;4.5383,.8534,0;5.0414,-.0275,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;.4868,-2.6057,0;2.0203,1.7335,0;3.5324,2.5965,0;3.5212,-.8973,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;4.7889,1.2861,0;5.5414,-.0294,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;1.7717,2.1673,0;
Duplicates	ChEBI182487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182487.sdf