CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101676_s0_p0_t0 (1796)

Formula C₂₃H₂₆N₂O

MW 346.47

InChIKey MGIADQYKMHMDKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.6005

PSA 23.55

MR 112.321

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.02793

PM7_Total_Energy_ev -3843.9749

PM7_Electronic_Energy_ev -32411.8086

PM7_Dipole_Debye 4.3053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 373.91

PM7_COSMO_Volue_cubic_ang 433.98

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.2328752489748096

OPENEYE_Name 1-[1-[(2~{R})-tetralin-2-yl]-4-piperidyl]indolin-2-one

SMILES c1ccc2c(c1)CCC(C2)N3CCC(CC3)N4c5ccccc5CC4=O

Canonical_SMILES O=C1Cc2c(N1[C@@H]1CCN(CC1)[C@@H]1CCc3c(C1)cccc3)cccc2

InChI 1/C23H26N2O/c26-23-16-19-7-3-4-8-22(19)25(23)20-11-13-24(14-12-20)21-10-9-17-5-1-2-6-18(17)15-21/h1-8,20-21H,9-16H2

InChI_3D 1S/C23H26N2O/c26-23-16-19-7-3-4-8-22(19)25(23)20-11-13-24(14-12-20)21-10-9-17-5-1-2-6-18(17)15-21/h1-8,20-21H,9-16H2/t21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,17,18,19,20,21,16,14,9,10,11,23,22,12,13,25,24,26/E:(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s11s13;s9;s10;s15;;;s18;s19;s16s17;s18s19;s12s13s23;s20s21s22;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:9.7807,3.6364,0;9.1624,2.8432,0;;0,1.0058,0;9.4023,4.5626,0;8.1657,2.9763,0;.868,-.4978,0;.868,1.5138,0;8.4107,4.7044,0;7.7934,3.9104,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;8.0339,5.6307,0;6.7994,4.0429,0;7.0389,5.771,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;6.4216,4.9771,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;10.276,3.568,0;9.3515,2.3804,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7098,4.9568,0;7.8583,2.582,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;8.0163,6.1304,0;8.5229,5.7354,0;6.8193,3.5433,0;6.3106,3.9377,0;6.5971,6.0052,0;7.1932,6.2466,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.0864,5.3481,0;2.7393,3.0499,0;

Duplicates CHEMBL101676_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t0.sdf

Formula	C₂₃H₂₆N₂O
MW	346.47
InChIKey	MGIADQYKMHMDKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.6005
PSA	23.55
MR	112.321
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.02793
PM7_Total_Energy_ev	-3843.9749
PM7_Electronic_Energy_ev	-32411.8086
PM7_Dipole_Debye	4.3053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	373.91
PM7_COSMO_Volue_cubic_ang	433.98
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.2328752489748096
OPENEYE_Name	1-[1-[(2~{R})-tetralin-2-yl]-4-piperidyl]indolin-2-one
SMILES	c1ccc2c(c1)CCC(C2)N3CCC(CC3)N4c5ccccc5CC4=O
Canonical_SMILES	O=C1Cc2c(N1[C@@H]1CCN(CC1)[C@@H]1CCc3c(C1)cccc3)cccc2
InChI	1/C23H26N2O/c26-23-16-19-7-3-4-8-22(19)25(23)20-11-13-24(14-12-20)21-10-9-17-5-1-2-6-18(17)15-21/h1-8,20-21H,9-16H2
InChI_3D	1S/C23H26N2O/c26-23-16-19-7-3-4-8-22(19)25(23)20-11-13-24(14-12-20)21-10-9-17-5-1-2-6-18(17)15-21/h1-8,20-21H,9-16H2/t21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,17,18,19,20,21,16,14,9,10,11,23,22,12,13,25,24,26/E:(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s11s13;s9;s10;s15;;;s18;s19;s16s17;s18s19;s12s13s23;s20s21s22;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:9.7807,3.6364,0;9.1624,2.8432,0;;0,1.0058,0;9.4023,4.5626,0;8.1657,2.9763,0;.868,-.4978,0;.868,1.5138,0;8.4107,4.7044,0;7.7934,3.9104,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;8.0339,5.6307,0;6.7994,4.0429,0;7.0389,5.771,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;6.4216,4.9771,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;10.276,3.568,0;9.3515,2.3804,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7098,4.9568,0;7.8583,2.582,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;8.0163,6.1304,0;8.5229,5.7354,0;6.8193,3.5433,0;6.3106,3.9377,0;6.5971,6.0052,0;7.1932,6.2466,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.0864,5.3481,0;2.7393,3.0499,0;
Duplicates	CHEMBL101676_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101676_s0_p0_t0.sdf