CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192335 (2534708)

Formula C₂₀H₂₃NO₂

MW 309.41

InChIKey JUTGZQYBXRMUFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.3788

PSA 42.23

MR 95.3087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.40358

PM7_Total_Energy_ev -3542.46255

PM7_Electronic_Energy_ev -26807.55595

PM7_Dipole_Debye 4.27397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 352.15

PM7_COSMO_Volue_cubic_ang 397.63

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.9484098540145984

OPENEYE_Name 6-(cyclohexylmethyl)-1-hydroxy-4-[(~{E})-styryl]pyridin-2-one

SMILES c1ccc(cc1)C=Cc2cc(=O)n(c(c2)CC3CCCCC3)O

Canonical_SMILES O=c1cc(/C=C/c2ccccc2)cc(n1O)CC1CCCCC1

InChI 1/C20H23NO2/c22-20-15-18(12-11-16-7-3-1-4-8-16)14-19(21(20)23)13-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14-15,17,23H,2,5-6,9-10,13H2

InChI_3D 1S/C20H23NO2/c22-20-15-18(12-11-16-7-3-1-4-8-16)14-19(21(20)23)13-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14-15,17,23H,2,5-6,9-10,13H2/b12-11+

AuxInfo 1/0/N:1,14,2,3,15,16,4,5,17,18,12,13,20,8,7,6,19,9,10,11,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;s9w12;;s14;s14;s15;s16;s17s18;s10s19;s10s11;d11;s21;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s23;/rC:.866,-4.5104,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;.866,-2.5,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.866,-1.5,0;0,-1,0;5.2312,2.5118,0;4.5869,1.7471,0;4.8966,3.4542,0;3.5978,1.9265,0;3.9075,3.6336,0;3.2531,2.8707,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;.866,-5.0104,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;-.433,-1.25,0;5.6657,2.7593,0;5.5511,2.1275,0;5.0191,1.4958,0;4.414,1.2779,0;4.8995,3.9542,0;5.3895,3.5376,0;3.5963,1.4265,0;3.1053,1.8401,0;3.4767,3.8874,0;4.0817,4.1023,0;2.9344,3.2559,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates CHEMBL5192335

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192335.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192335.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192335.sdf

Formula	C₂₀H₂₃NO₂
MW	309.41
InChIKey	JUTGZQYBXRMUFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.3788
PSA	42.23
MR	95.3087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.40358
PM7_Total_Energy_ev	-3542.46255
PM7_Electronic_Energy_ev	-26807.55595
PM7_Dipole_Debye	4.27397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	352.15
PM7_COSMO_Volue_cubic_ang	397.63
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.9484098540145984
OPENEYE_Name	6-(cyclohexylmethyl)-1-hydroxy-4-[(~{E})-styryl]pyridin-2-one
SMILES	c1ccc(cc1)C=Cc2cc(=O)n(c(c2)CC3CCCCC3)O
Canonical_SMILES	O=c1cc(/C=C/c2ccccc2)cc(n1O)CC1CCCCC1
InChI	1/C20H23NO2/c22-20-15-18(12-11-16-7-3-1-4-8-16)14-19(21(20)23)13-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14-15,17,23H,2,5-6,9-10,13H2
InChI_3D	1S/C20H23NO2/c22-20-15-18(12-11-16-7-3-1-4-8-16)14-19(21(20)23)13-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14-15,17,23H,2,5-6,9-10,13H2/b12-11+
AuxInfo	1/0/N:1,14,2,3,15,16,4,5,17,18,12,13,20,8,7,6,19,9,10,11,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;s9w12;;s14;s14;s15;s16;s17s18;s10s19;s10s11;d11;s21;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s23;/rC:.866,-4.5104,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;.866,-2.5,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.866,-1.5,0;0,-1,0;5.2312,2.5118,0;4.5869,1.7471,0;4.8966,3.4542,0;3.5978,1.9265,0;3.9075,3.6336,0;3.2531,2.8707,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;.866,-5.0104,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;-.433,-1.25,0;5.6657,2.7593,0;5.5511,2.1275,0;5.0191,1.4958,0;4.414,1.2779,0;4.8995,3.9542,0;5.3895,3.5376,0;3.5963,1.4265,0;3.1053,1.8401,0;3.4767,3.8874,0;4.0817,4.1023,0;2.9344,3.2559,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	CHEMBL5192335
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192335.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192335.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192335.sdf