CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101118_s0_p7_t0 (1190)

Formula C₂₃H₂₇N₂O

MW 347.48

InChIKey VCXYFBSSIJRBFS-VVAIPLNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.3348

PSA 24.75

MR 113.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.7374

PM7_Total_Energy_ev -3851.4309

PM7_Electronic_Energy_ev -33637.62548

PM7_Dipole_Debye 6.35123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.347

PM7_LUMO_Energy_ev -3.558

PM7_COSMO_Area_square_ang 367.02

PM7_COSMO_Volue_cubic_ang 436.61

PM7_Electron_Affinity_ev 3.558

PM7_Ionization_Energy_ev 11.347

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -7.4525

PM7_Electronigativity_ev 7.4525

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 7.130537456669662

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

SMILES c1ccc2c(c1)CCCC2[NH+]3CCC(CC3)N4c5ccccc5CC4=O

Canonical_SMILES O=C1Cc2c(N1[C@@H]1CC[N@H+](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/p+1/fC23H27N2O/h24H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:8.1341,4.3074,0;7.2808,3.7752,0;;0,1.0058,0;8.0972,5.3073,0;6.3906,4.2429,0;.868,-.4978,0;.868,1.5138,0;7.2149,5.7814,0;6.3622,5.248,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;7.1795,6.7808,0;6.2934,7.2546,0;5.4408,6.7213,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;5.4743,5.7142,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;8.5757,4.0729,0;7.2992,3.2756,0;-.4327,-.2506,0;-.4337,1.2545,0;8.5215,5.5717,0;5.9664,3.9783,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;7.3347,7.2561,0;7.6746,6.7109,0;5.9591,7.6264,0;6.6018,7.6482,0;4.9516,6.6178,0;5.2536,7.185,0;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;4.9791,5.7835,0;2.7393,3.0499,0;5.4335,3.9782,0;

Duplicates CHEMBL101118_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p7_t0.sdf

Formula	C₂₃H₂₇N₂O
MW	347.48
InChIKey	VCXYFBSSIJRBFS-VVAIPLNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.3348
PSA	24.75
MR	113.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.7374
PM7_Total_Energy_ev	-3851.4309
PM7_Electronic_Energy_ev	-33637.62548
PM7_Dipole_Debye	6.35123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.347
PM7_LUMO_Energy_ev	-3.558
PM7_COSMO_Area_square_ang	367.02
PM7_COSMO_Volue_cubic_ang	436.61
PM7_Electron_Affinity_ev	3.558
PM7_Ionization_Energy_ev	11.347
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-7.4525
PM7_Electronigativity_ev	7.4525
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	7.130537456669662
OPENEYE_Name	1-[1-[(1~{S})-tetralin-1-yl]piperidin-1-ium-4-yl]indolin-2-one
SMILES	c1ccc2c(c1)CCCC2[NH+]3CCC(CC3)N4c5ccccc5CC4=O
Canonical_SMILES	O=C1Cc2c(N1[C@@H]1CC[N@H+](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/p+1/fC23H27N2O/h24H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:8.1341,4.3074,0;7.2808,3.7752,0;;0,1.0058,0;8.0972,5.3073,0;6.3906,4.2429,0;.868,-.4978,0;.868,1.5138,0;7.2149,5.7814,0;6.3622,5.248,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;7.1795,6.7808,0;6.2934,7.2546,0;5.4408,6.7213,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;5.4743,5.7142,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;8.5757,4.0729,0;7.2992,3.2756,0;-.4327,-.2506,0;-.4337,1.2545,0;8.5215,5.5717,0;5.9664,3.9783,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;7.3347,7.2561,0;7.6746,6.7109,0;5.9591,7.6264,0;6.6018,7.6482,0;4.9516,6.6178,0;5.2536,7.185,0;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;4.9791,5.7835,0;2.7393,3.0499,0;5.4335,3.9782,0;
Duplicates	CHEMBL101118_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101118_s0_p7_t0.sdf