CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31948 (9931)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey PENHARRUWVHIOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.728

PSA 40.46

MR 82.812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.37348

PM7_Total_Energy_ev -3361.9015

PM7_Electronic_Energy_ev -23925.28019

PM7_Dipole_Debye 2.75366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 289.59

PM7_COSMO_Volue_cubic_ang 322.11

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.853228921819111

OPENEYE_Name 4,5-dimethoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,12,14-hexaen-8-one

SMILES c1cc2c3cc(c(cc3c(=O)n4c2c(c1)CC4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)c(=O)n1c3c2cccc3CC1

InChI 1/C17H15NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-5,8-9H,6-7H2,1-2H3

InChI_3D 1S/C17H15NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-5,8-9H,6-7H2,1-2H3

AuxInfo 1/0/N:16,17,1,3,2,14,15,4,5,9,6,7,8,11,12,10,13,18,19,20,21/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;s8;s9;s14;;;s10s13s15;d13;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;.8866,1.5462,0;.8866,-.5084,0;2.6635,1.5469,0;1.7733,1.0273,0;1.7746,0,0;4.4381,1.5218,0;3.5469,1.022,0;0,1.0273,0;;2.66,-.5097,0;5.3118,1.0353,0;5.3194,.0131,0;-1.732,1.0222,0;-.8638,-1.5013,0;3.5546,-.0001,0;2.6577,-1.5097,0;-.8675,1.5247,0;-.8653,-.5013,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8866,2.0462,0;.8864,-1.0084,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;

Duplicates ChEBI31948

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31948.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	PENHARRUWVHIOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.728
PSA	40.46
MR	82.812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.37348
PM7_Total_Energy_ev	-3361.9015
PM7_Electronic_Energy_ev	-23925.28019
PM7_Dipole_Debye	2.75366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	289.59
PM7_COSMO_Volue_cubic_ang	322.11
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.853228921819111
OPENEYE_Name	4,5-dimethoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,12,14-hexaen-8-one
SMILES	c1cc2c3cc(c(cc3c(=O)n4c2c(c1)CC4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)c(=O)n1c3c2cccc3CC1
InChI	1/C17H15NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-5,8-9H,6-7H2,1-2H3
InChI_3D	1S/C17H15NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-5,8-9H,6-7H2,1-2H3
AuxInfo	1/0/N:16,17,1,3,2,14,15,4,5,9,6,7,8,11,12,10,13,18,19,20,21/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;s8;s9;s14;;;s10s13s15;d13;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;.8866,1.5462,0;.8866,-.5084,0;2.6635,1.5469,0;1.7733,1.0273,0;1.7746,0,0;4.4381,1.5218,0;3.5469,1.022,0;0,1.0273,0;;2.66,-.5097,0;5.3118,1.0353,0;5.3194,.0131,0;-1.732,1.0222,0;-.8638,-1.5013,0;3.5546,-.0001,0;2.6577,-1.5097,0;-.8675,1.5247,0;-.8653,-.5013,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8866,2.0462,0;.8864,-1.0084,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;
Duplicates	ChEBI31948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31948.sdf