CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188913_s0 (2530924)

Formula C₂₀H₂₃NO₃

MW 325.41

InChIKey KMLUKYPSUJDYQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 3.16

logP 3.7227

PSA 48.42

MR 93.9825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.81712

PM7_Total_Energy_ev -3838.54632

PM7_Electronic_Energy_ev -29253.58333

PM7_Dipole_Debye 4.31041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 361.58

PM7_COSMO_Volue_cubic_ang 409.27

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.7401951286428483

OPENEYE_Name (2~{S})-6-isobutoxy-5-methoxy-2-(4-pyridylmethyl)indan-1-one

SMILES c1cnccc1CC2C(=O)c3cc(c(cc3C2)OC)OCC(C)C

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCC(C)C)Cc1ccncc1

InChI 1/C20H23NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h4-7,10-11,13,16H,8-9,12H2,1-3H3

InChI_3D 1S/C20H23NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h4-7,10-11,13,16H,8-9,12H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,5,6,18,13,4,3,19,20,9,8,14,7,11,10,12,21,22,23,24/E:(1,2)(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;s12s13;;;;s9s14;;s15s16s19;s5d6;d12;s11s17;s10s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8748,-5.2159,0;-2.3696,-3.8698,0;-.8675,1.5027,0;.8675,1.5027,0;-.663,-4.2386,0;-1.4113,-3.5646,0;;-1.8256,-5.5277,0;-2.573,-4.8546,0;.2093,-3.7352,0;-1.0015,-2.6448,0;0,-2.75,0;.1239,-7.0984,0;.1998,-8.5106,0;-3.7284,-6.1451,0;0,-1,0;-1.2882,-7.1743,0;-.5442,-7.8424,0;0,2.0104,0;1.1228,-4.142,0;-3.5232,-5.1663,0;-2.0323,-6.5061,0;-1.3001,.2469,0;1.3001,.2469,0;-.5034,-5.5507,0;-2.7412,-3.5352,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.477,-2.4902,0;-.8975,-2.1557,0;.4973,-2.6978,0;-.2481,-6.7643,0;.496,-7.4325,0;.458,-6.7264,0;-.1343,-8.8826,0;.5339,-8.1386,0;.5718,-8.8447,0;-3.239,-6.2477,0;-4.2177,-6.0425,0;-3.8309,-6.6344,0;.5,-1,0;-.5,-1,0;-1.6223,-7.5463,0;-.9542,-6.8023,0;-.8783,-8.2144,0;

Duplicates CHEMBL5188913_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188913_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188913_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188913_s0.sdf

Formula	C₂₀H₂₃NO₃
MW	325.41
InChIKey	KMLUKYPSUJDYQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	3.16
logP	3.7227
PSA	48.42
MR	93.9825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.81712
PM7_Total_Energy_ev	-3838.54632
PM7_Electronic_Energy_ev	-29253.58333
PM7_Dipole_Debye	4.31041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	361.58
PM7_COSMO_Volue_cubic_ang	409.27
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.7401951286428483
OPENEYE_Name	(2~{S})-6-isobutoxy-5-methoxy-2-(4-pyridylmethyl)indan-1-one
SMILES	c1cnccc1CC2C(=O)c3cc(c(cc3C2)OC)OCC(C)C
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCC(C)C)Cc1ccncc1
InChI	1/C20H23NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h4-7,10-11,13,16H,8-9,12H2,1-3H3
InChI_3D	1S/C20H23NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h4-7,10-11,13,16H,8-9,12H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,5,6,18,13,4,3,19,20,9,8,14,7,11,10,12,21,22,23,24/E:(1,2)(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;s12s13;;;;s9s14;;s15s16s19;s5d6;d12;s11s17;s10s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8748,-5.2159,0;-2.3696,-3.8698,0;-.8675,1.5027,0;.8675,1.5027,0;-.663,-4.2386,0;-1.4113,-3.5646,0;;-1.8256,-5.5277,0;-2.573,-4.8546,0;.2093,-3.7352,0;-1.0015,-2.6448,0;0,-2.75,0;.1239,-7.0984,0;.1998,-8.5106,0;-3.7284,-6.1451,0;0,-1,0;-1.2882,-7.1743,0;-.5442,-7.8424,0;0,2.0104,0;1.1228,-4.142,0;-3.5232,-5.1663,0;-2.0323,-6.5061,0;-1.3001,.2469,0;1.3001,.2469,0;-.5034,-5.5507,0;-2.7412,-3.5352,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.477,-2.4902,0;-.8975,-2.1557,0;.4973,-2.6978,0;-.2481,-6.7643,0;.496,-7.4325,0;.458,-6.7264,0;-.1343,-8.8826,0;.5339,-8.1386,0;.5718,-8.8447,0;-3.239,-6.2477,0;-4.2177,-6.0425,0;-3.8309,-6.6344,0;.5,-1,0;-.5,-1,0;-1.6223,-7.5463,0;-.9542,-6.8023,0;-.8783,-8.2144,0;
Duplicates	CHEMBL5188913_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188913_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188913_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188913_s0.sdf