CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191606_s0_p0 (2533943)

Formula C₂₅H₃₁NO₄

MW 409.52

InChIKey NIFLUKKUGOFSQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.1041

PSA 48

MR 121.798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.89637

PM7_Total_Energy_ev -4855.48186

PM7_Electronic_Energy_ev -40622.82932

PM7_Dipole_Debye 3.94625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 452.81

PM7_COSMO_Volue_cubic_ang 509.17

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.636223205625606

OPENEYE_Name (2~{S})-5-methoxy-2-[(4-methoxyphenyl)methyl]-6-[2-(1-piperidyl)ethoxy]indan-1-one

SMILES c1cc(ccc1CC2C(=O)c3cc(c(cc3C2)OC)OCCN4CCCCC4)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]1Cc2c(C1=O)cc(c(c2)OC)OCCN1CCCCC1

InChI 1/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3

InChI_3D 1S/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:21,22,15,16,17,1,2,3,4,18,19,24,25,23,14,6,5,9,8,20,10,7,12,11,13,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;;s15;s15;s16;s17;s13s14;;;s9s20;;s24;s18s19s24;d13;s10s21;s12s22;s11s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-5.9891,8.8232,0;-7.1484,7.5324,0;-6.737,9.4949,0;-7.8963,8.204,0;-1.7333,5.0113,0;-1.7361,7.0229,0;-2.602,5.5067,0;-2.6034,6.5138,0;-6.1986,7.8454,0;-7.6944,9.1886,0;-.866,5.5104,0;-.8674,6.5162,0;-3.5594,5.194,0;-3.5617,6.8234,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1525,6.008,0;-8.2318,10.8352,0;.8646,6.5136,0;-5.4546,7.1773,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-3.867,4.2425,0;-8.4384,9.8568,0;-.0007,7.0149,0;0,5.0104,0;-5.5136,8.9777,0;-7.251,7.043,0;-6.6323,9.9838,0;-8.3711,8.0474,0;-1.7323,4.5113,0;-1.7368,7.5229,0;-3.359,7.2805,0;-3.995,7.0728,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5236,5.6729,0;-7.7426,10.7319,0;-8.721,10.9385,0;-8.1285,11.3244,0;.614,6.081,0;1.1153,6.9462,0;1.2972,6.2629,0;-5.7887,6.8052,0;-5.1205,7.5493,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates CHEMBL5191606_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p0.sdf

Formula	C₂₅H₃₁NO₄
MW	409.52
InChIKey	NIFLUKKUGOFSQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.1041
PSA	48
MR	121.798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.89637
PM7_Total_Energy_ev	-4855.48186
PM7_Electronic_Energy_ev	-40622.82932
PM7_Dipole_Debye	3.94625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	452.81
PM7_COSMO_Volue_cubic_ang	509.17
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.636223205625606
OPENEYE_Name	(2~{S})-5-methoxy-2-[(4-methoxyphenyl)methyl]-6-[2-(1-piperidyl)ethoxy]indan-1-one
SMILES	c1cc(ccc1CC2C(=O)c3cc(c(cc3C2)OC)OCCN4CCCCC4)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]1Cc2c(C1=O)cc(c(c2)OC)OCCN1CCCCC1
InChI	1/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3
InChI_3D	1S/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:21,22,15,16,17,1,2,3,4,18,19,24,25,23,14,6,5,9,8,20,10,7,12,11,13,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;;s15;s15;s16;s17;s13s14;;;s9s20;;s24;s18s19s24;d13;s10s21;s12s22;s11s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-5.9891,8.8232,0;-7.1484,7.5324,0;-6.737,9.4949,0;-7.8963,8.204,0;-1.7333,5.0113,0;-1.7361,7.0229,0;-2.602,5.5067,0;-2.6034,6.5138,0;-6.1986,7.8454,0;-7.6944,9.1886,0;-.866,5.5104,0;-.8674,6.5162,0;-3.5594,5.194,0;-3.5617,6.8234,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1525,6.008,0;-8.2318,10.8352,0;.8646,6.5136,0;-5.4546,7.1773,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-3.867,4.2425,0;-8.4384,9.8568,0;-.0007,7.0149,0;0,5.0104,0;-5.5136,8.9777,0;-7.251,7.043,0;-6.6323,9.9838,0;-8.3711,8.0474,0;-1.7323,4.5113,0;-1.7368,7.5229,0;-3.359,7.2805,0;-3.995,7.0728,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5236,5.6729,0;-7.7426,10.7319,0;-8.721,10.9385,0;-8.1285,11.3244,0;.614,6.081,0;1.1153,6.9462,0;1.2972,6.2629,0;-5.7887,6.8052,0;-5.1205,7.5493,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	CHEMBL5191606_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p0.sdf