CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101118_s0_p0_t0 (1188)

Formula C₂₃H₂₆N₂O

MW 346.47

InChIKey VCXYFBSSIJRBFS-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 4.15

logP 4.1206

PSA 23.55

MR 112.321

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.12262

PM7_Total_Energy_ev -3843.88809

PM7_Electronic_Energy_ev -33075.52362

PM7_Dipole_Debye 4.45917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 365.92

PM7_COSMO_Volue_cubic_ang 434.72

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 2.2009855332940482

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

SMILES c1ccc2c(c1)CCCC2N3CCC(CC3)N4c5ccccc5CC4=O

Canonical_SMILES O=C1Cc2c(N1[C@@H]1CCN(CC1)[C@H]1CCCc3c1cccc3)cccc2

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

InChI_3D 1S/C23H26N2O/c26-23-16-18-7-2-4-10-21(18)25(23)19-12-14-24(15-13-19)22-11-5-8-17-6-1-3-9-20(17)22/h1-4,6-7,9-10,19,22H,5,8,11-16H2/t22-/m0/s1

AuxInfo 1/0/N:1,3,2,4,16,5,7,15,6,8,17,18,19,20,21,14,9,11,23,10,12,22,13,25,24,26/E:(12,13)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s11s13;s9;s15;s16;;;s18;s19;s10s17;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:9.3632,5.61,0;9.0519,4.6537,0;;0,1.0058,0;8.692,6.352,0;8.0694,4.4395,0;.868,-.4978,0;.868,1.5138,0;7.7114,6.1477,0;7.4013,5.191,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;7.0417,6.8904,0;6.0584,6.6835,0;5.7483,5.7268,0;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;9.8522,5.7144,0;9.3873,4.2829,0;-.4327,-.2506,0;-.4337,1.2545,0;8.8469,6.8274,0;7.9147,3.9641,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;6.8549,7.3542,0;7.4658,7.1553,0;5.5633,6.7532,0;6.0415,7.1832,0;5.4402,5.333,0;5.3068,5.9615,0;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;6.6104,4.5141,0;2.7393,3.0499,0;

Duplicates CHEMBL101118_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t0.sdf

Formula	C₂₃H₂₆N₂O
MW	346.47
InChIKey	VCXYFBSSIJRBFS-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	4.15
logP	4.1206
PSA	23.55
MR	112.321
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.12262
PM7_Total_Energy_ev	-3843.88809
PM7_Electronic_Energy_ev	-33075.52362
PM7_Dipole_Debye	4.45917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	365.92
PM7_COSMO_Volue_cubic_ang	434.72
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	2.2009855332940482
OPENEYE_Name	1-[1-[(1~{S})-tetralin-1-yl]-4-piperidyl]indolin-2-one
SMILES	c1ccc2c(c1)CCCC2N3CCC(CC3)N4c5ccccc5CC4=O
Canonical_SMILES	O=C1Cc2c(N1[C@@H]1CCN(CC1)[C@H]1CCCc3c1cccc3)cccc2
InChI	1/C23H26N2O/c26-23-16-18-7-2-4-10-21(18)25(23)19-12-14-24(15-13-19)22-11-5-8-17-6-1-3-9-20(17)22/h1-4,6-7,9-10,19,22H,5,8,11-16H2
InChI_3D	1S/C23H26N2O/c26-23-16-18-7-2-4-10-21(18)25(23)19-12-14-24(15-13-19)22-11-5-8-17-6-1-3-9-20(17)22/h1-4,6-7,9-10,19,22H,5,8,11-16H2/t22-/m0/s1
AuxInfo	1/0/N:1,3,2,4,16,5,7,15,6,8,17,18,19,20,21,14,9,11,23,10,12,22,13,25,24,26/E:(12,13)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s11s13;s9;s15;s16;;;s18;s19;s10s17;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:9.3632,5.61,0;9.0519,4.6537,0;;0,1.0058,0;8.692,6.352,0;8.0694,4.4395,0;.868,-.4978,0;.868,1.5138,0;7.7114,6.1477,0;7.4013,5.191,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;7.0417,6.8904,0;6.0584,6.6835,0;5.7483,5.7268,0;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;9.8522,5.7144,0;9.3873,4.2829,0;-.4327,-.2506,0;-.4337,1.2545,0;8.8469,6.8274,0;7.9147,3.9641,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;6.8549,7.3542,0;7.4658,7.1553,0;5.5633,6.7532,0;6.0415,7.1832,0;5.4402,5.333,0;5.3068,5.9615,0;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;6.6104,4.5141,0;2.7393,3.0499,0;
Duplicates	CHEMBL101118_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p0_t0.sdf