CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190654 (104586)

Formula C₁₀H₉NO

MW 159.19

InChIKey CIGBERQUNYDMHH-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.8117

PSA 43.09

MR 47.0994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.46807

PM7_Total_Energy_ev -1830.9129

PM7_Electronic_Energy_ev -9732.42377

PM7_Dipole_Debye 4.43676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 189.15

PM7_COSMO_Volue_cubic_ang 192.02

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.754009271978022

OPENEYE_Name 3~{H}-indene-1-carboxamide

SMILES c1ccc2c(c1)C(=CC2)C(=O)N

Canonical_SMILES NC(=O)C1=CCc2c1cccc2

InChI 1/C10H9NO/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H9NO/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H2,11,12)

AuxInfo 1/1/N:2,1,4,3,10,7,6,5,8,9,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s8;s6s7;s9;d9;s1;s2;s3;s4;s7;s10;s10;s11;s11;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;4.3155,-1.1001,0;4.1354,-1.9472,0;

Duplicates ChEBI190654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190654.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	CIGBERQUNYDMHH-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.8117
PSA	43.09
MR	47.0994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.46807
PM7_Total_Energy_ev	-1830.9129
PM7_Electronic_Energy_ev	-9732.42377
PM7_Dipole_Debye	4.43676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	189.15
PM7_COSMO_Volue_cubic_ang	192.02
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.754009271978022
OPENEYE_Name	3~{H}-indene-1-carboxamide
SMILES	c1ccc2c(c1)C(=CC2)C(=O)N
Canonical_SMILES	NC(=O)C1=CCc2c1cccc2
InChI	1/C10H9NO/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H9NO/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H2,11,12)
AuxInfo	1/1/N:2,1,4,3,10,7,6,5,8,9,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s8;s6s7;s9;d9;s1;s2;s3;s4;s7;s10;s10;s11;s11;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;4.3155,-1.1001,0;4.1354,-1.9472,0;
Duplicates	ChEBI190654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190654.sdf