CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102475 (2621)

Formula C₁₈H₁₈N₂O₂

MW 294.35

InChIKey NRMDRZLPSOTQCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.11648

PSA 55.02

MR 84.81

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.94329

PM7_Total_Energy_ev -3416.42028

PM7_Electronic_Energy_ev -26416.27766

PM7_Dipole_Debye 6.64628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 308.3

PM7_COSMO_Volue_cubic_ang 364.35

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.86823938042713

OPENEYE_Name (3~{S},4~{S})-2,2,3-trimethyl-4-(2-oxo-1-pyridyl)chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)C)n3ccccc3=O

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@@H](C(O2)(C)C)C

InChI 1/C18H18N2O2/c1-12-17(20-9-5-4-6-16(20)21)14-10-13(11-19)7-8-15(14)22-18(12,2)3/h4-10,12,17H,1-3H3

InChI_3D 1S/C18H18N2O2/c1-12-17(20-9-5-4-6-16(20)21)14-10-13(11-19)7-8-15(14)22-18(12,2)3/h4-10,12,17H,1-3H3/t12-,17-/m0/s1

AuxInfo 1/0/N:16,17,18,8,10,9,2,3,11,4,1,14,5,6,7,12,13,15,19,20,21,22/E:(2,3)/rA:40cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12s13;d12;s7s15;s2;s3;s4;s8;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:2.6527,1.5266,0;2.9624,3.2365,0;2.6263,4.1845,0;1.3297,2.6465,0;2.3142,2.4676,0;.9861,3.5856,0;1.6341,4.3564,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.3458,4.7054,0;.3023,5.4761,0;-1.8606,3.8291,0;.6439,6.416,0;-1.213,6.3516,0;2.9911,.5857,0;0,2.0104,0;-1.735,2.0001,0;1.2962,5.302,0;3.4543,3.1471,0;2.9487,4.5666,0;1.0076,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.4923,3.6731,0;-.6672,5.0884,0;-1.6103,3.3963,0;-2.2934,3.5788,0;-2.111,4.262,0;1.1138,6.2451,0;.174,6.5868,0;.8148,6.8859,0;-1.4631,5.9187,0;-.9629,6.7846,0;-1.6459,6.6018,0;

Duplicates CHEMBL102475

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102475.sdf

Formula	C₁₈H₁₈N₂O₂
MW	294.35
InChIKey	NRMDRZLPSOTQCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.11648
PSA	55.02
MR	84.81
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.94329
PM7_Total_Energy_ev	-3416.42028
PM7_Electronic_Energy_ev	-26416.27766
PM7_Dipole_Debye	6.64628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	308.3
PM7_COSMO_Volue_cubic_ang	364.35
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.86823938042713
OPENEYE_Name	(3~{S},4~{S})-2,2,3-trimethyl-4-(2-oxo-1-pyridyl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)C)n3ccccc3=O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@@H](C(O2)(C)C)C
InChI	1/C18H18N2O2/c1-12-17(20-9-5-4-6-16(20)21)14-10-13(11-19)7-8-15(14)22-18(12,2)3/h4-10,12,17H,1-3H3
InChI_3D	1S/C18H18N2O2/c1-12-17(20-9-5-4-6-16(20)21)14-10-13(11-19)7-8-15(14)22-18(12,2)3/h4-10,12,17H,1-3H3/t12-,17-/m0/s1
AuxInfo	1/0/N:16,17,18,8,10,9,2,3,11,4,1,14,5,6,7,12,13,15,19,20,21,22/E:(2,3)/rA:40cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12s13;d12;s7s15;s2;s3;s4;s8;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:2.6527,1.5266,0;2.9624,3.2365,0;2.6263,4.1845,0;1.3297,2.6465,0;2.3142,2.4676,0;.9861,3.5856,0;1.6341,4.3564,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.3458,4.7054,0;.3023,5.4761,0;-1.8606,3.8291,0;.6439,6.416,0;-1.213,6.3516,0;2.9911,.5857,0;0,2.0104,0;-1.735,2.0001,0;1.2962,5.302,0;3.4543,3.1471,0;2.9487,4.5666,0;1.0076,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.4923,3.6731,0;-.6672,5.0884,0;-1.6103,3.3963,0;-2.2934,3.5788,0;-2.111,4.262,0;1.1138,6.2451,0;.174,6.5868,0;.8148,6.8859,0;-1.4631,5.9187,0;-.9629,6.7846,0;-1.6459,6.6018,0;
Duplicates	CHEMBL102475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102475.sdf