CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192631_m1 (106192)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey KOEDTZOPEJRZES-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.6212

PSA 73.99

MR 79.8647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.08307

PM7_Total_Energy_ev -2929.50632

PM7_Electronic_Energy_ev -20604.81229

PM7_Dipole_Debye 3.18285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 297.58

PM7_COSMO_Volue_cubic_ang 334.13

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.2335606626806177

OPENEYE_Name 5-(cyclohexylmethyl)-3-(2-thienyl)-1~{H}-pyridazin-6-one

SMILES c1cc(sc1)c2cc(c(=O)[nH]n2)CC3CCCCC3

Canonical_SMILES O=c1[nH]nc(cc1CC1CCCCC1)c1cccs1

InChI 1/C15H18N2OS/c18-15-12(9-11-5-2-1-3-6-11)10-13(16-17-15)14-7-4-8-19-14/h4,7-8,10-11H,1-3,5-6,9H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H18N2OS/c18-15-12(9-11-5-2-1-3-6-11)10-13(16-17-15)14-7-4-8-19-14/h4,7-8,10-11H,1-3,5-6,9H2,(H,17,18)

AuxInfo 1/1/N:9,10,11,1,12,13,2,3,15,5,14,7,6,4,8,16,17,18,19/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4s5;d5;s7;;s9;s9;s10;s11;s12s13;s7s14;d6;s8s16;d8;s3s4;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;/rC:3.3188,-.3427,0;2.6487,.4016,0;2.8166,-1.2073,0;1.7327,-.0036,0;;.8674,.4976,0;-.8674,.4976,0;-.8674,1.5027,0;-5.2267,-.5304,0;-4.5857,.2371,0;-4.888,-1.4713,0;-3.5959,.062,0;-3.8981,-1.6465,0;-3.2471,-.8807,0;-1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.8374,-1.0027,0;3.8162,-.291,0;2.7532,.8905,0;3.0202,-1.664,0;0,-.5,0;-5.6601,-.7798,0;-5.5483,-.1475,0;-5.019,.4865,0;-4.4149,.707,0;-4.8887,-1.9713,0;-5.3806,-1.5569,0;-3.5966,.562,0;-3.1038,.1505,0;-3.4663,-1.8984,0;-4.0703,-2.1159,0;-2.9266,-1.2645,0;-1.4821,-.4363,0;-1.9833,.4291,0;0,2.5102,0;

Duplicates ChEBI192631_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192631_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192631_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192631_m1.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	KOEDTZOPEJRZES-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.6212
PSA	73.99
MR	79.8647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.08307
PM7_Total_Energy_ev	-2929.50632
PM7_Electronic_Energy_ev	-20604.81229
PM7_Dipole_Debye	3.18285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	297.58
PM7_COSMO_Volue_cubic_ang	334.13
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.2335606626806177
OPENEYE_Name	5-(cyclohexylmethyl)-3-(2-thienyl)-1~{H}-pyridazin-6-one
SMILES	c1cc(sc1)c2cc(c(=O)[nH]n2)CC3CCCCC3
Canonical_SMILES	O=c1[nH]nc(cc1CC1CCCCC1)c1cccs1
InChI	1/C15H18N2OS/c18-15-12(9-11-5-2-1-3-6-11)10-13(16-17-15)14-7-4-8-19-14/h4,7-8,10-11H,1-3,5-6,9H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H18N2OS/c18-15-12(9-11-5-2-1-3-6-11)10-13(16-17-15)14-7-4-8-19-14/h4,7-8,10-11H,1-3,5-6,9H2,(H,17,18)
AuxInfo	1/1/N:9,10,11,1,12,13,2,3,15,5,14,7,6,4,8,16,17,18,19/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4s5;d5;s7;;s9;s9;s10;s11;s12s13;s7s14;d6;s8s16;d8;s3s4;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;/rC:3.3188,-.3427,0;2.6487,.4016,0;2.8166,-1.2073,0;1.7327,-.0036,0;;.8674,.4976,0;-.8674,.4976,0;-.8674,1.5027,0;-5.2267,-.5304,0;-4.5857,.2371,0;-4.888,-1.4713,0;-3.5959,.062,0;-3.8981,-1.6465,0;-3.2471,-.8807,0;-1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.8374,-1.0027,0;3.8162,-.291,0;2.7532,.8905,0;3.0202,-1.664,0;0,-.5,0;-5.6601,-.7798,0;-5.5483,-.1475,0;-5.019,.4865,0;-4.4149,.707,0;-4.8887,-1.9713,0;-5.3806,-1.5569,0;-3.5966,.562,0;-3.1038,.1505,0;-3.4663,-1.8984,0;-4.0703,-2.1159,0;-2.9266,-1.2645,0;-1.4821,-.4363,0;-1.9833,.4291,0;0,2.5102,0;
Duplicates	ChEBI192631_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192631_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192631_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192631_m1.sdf