CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103250_s0_t1 (3350)

Formula C₂₃H₂₉N₅O

MW 391.52

InChIKey TZEFQFYCDCRNCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.2734

PSA 77.04

MR 120.807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.90592

PM7_Total_Energy_ev -4443.0345

PM7_Electronic_Energy_ev -38732.88866

PM7_Dipole_Debye 2.76426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 423.97

PM7_COSMO_Volue_cubic_ang 491.38

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.534532129032258

OPENEYE_Name (3~{S})-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]butan-1-one

SMILES c1cc(ccc1C(C)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N

Canonical_SMILES Nc1ccc(cc1)[C@H](CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)C

InChI 1/C23H29N5O/c1-16(19-3-5-20(24)6-4-19)13-23(29)27-11-8-18(9-12-27)15-28-17(2)26-21-14-25-10-7-22(21)28/h3-7,10,14,16,18H,8-9,11-13,15,24H2,1-2H3

InChI_3D 1S/C23H29N5O/c1-16(19-3-5-20(24)6-4-19)13-23(29)27-11-8-18(9-12-27)15-28-17(2)26-21-14-25-10-7-22(21)28/h3-7,10,14,16,18H,8-9,11-13,15,24H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:20,19,1,2,3,4,7,14,15,8,16,17,21,9,22,23,12,18,5,6,10,11,13,28,24,25,26,27,29/E:(3,4)(5,6)(8,9)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;s14;s15;s14s15;s12;;s13;s18;s5s20s21;s8d9;s10d12;s13s16s17;s11s12s22;s6;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s28;s7;s8;s9;/rC:8.3006,5.7363,0;8.2385,7.4702,0;9.3052,5.7723,0;9.243,7.5062,0;7.7724,6.5854,0;9.7815,6.6575,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;5.9877,7.5221,0;6.0593,5.5234,0;3.0029,1.262,0;6.0235,6.5227,0;0,-1.0058,0;2.6938,-1.3184,0;5.2476,3.9933,0;2.6938,.311,0;10.7808,6.6933,0;6.9785,4.0554,0;8.0657,5.295,0;7.9725,7.8936,0;9.5693,5.3478,0;9.476,7.9486,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.4873,7.54,0;5.488,7.5042,0;5.9698,8.0218,0;6.559,5.5413,0;5.5597,5.5055,0;3.4784,1.1075,0;2.5273,1.4166,0;5.5238,6.5048,0;11.0462,6.2695,0;11.0152,7.135,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL103250_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103250_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103250_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103250_s0_t1.sdf

Formula	C₂₃H₂₉N₅O
MW	391.52
InChIKey	TZEFQFYCDCRNCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.2734
PSA	77.04
MR	120.807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.90592
PM7_Total_Energy_ev	-4443.0345
PM7_Electronic_Energy_ev	-38732.88866
PM7_Dipole_Debye	2.76426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	423.97
PM7_COSMO_Volue_cubic_ang	491.38
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.534532129032258
OPENEYE_Name	(3~{S})-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]butan-1-one
SMILES	c1cc(ccc1C(C)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	Nc1ccc(cc1)[C@H](CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)C
InChI	1/C23H29N5O/c1-16(19-3-5-20(24)6-4-19)13-23(29)27-11-8-18(9-12-27)15-28-17(2)26-21-14-25-10-7-22(21)28/h3-7,10,14,16,18H,8-9,11-13,15,24H2,1-2H3
InChI_3D	1S/C23H29N5O/c1-16(19-3-5-20(24)6-4-19)13-23(29)27-11-8-18(9-12-27)15-28-17(2)26-21-14-25-10-7-22(21)28/h3-7,10,14,16,18H,8-9,11-13,15,24H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:20,19,1,2,3,4,7,14,15,8,16,17,21,9,22,23,12,18,5,6,10,11,13,28,24,25,26,27,29/E:(3,4)(5,6)(8,9)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;s14;s15;s14s15;s12;;s13;s18;s5s20s21;s8d9;s10d12;s13s16s17;s11s12s22;s6;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s28;s7;s8;s9;/rC:8.3006,5.7363,0;8.2385,7.4702,0;9.3052,5.7723,0;9.243,7.5062,0;7.7724,6.5854,0;9.7815,6.6575,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;5.9877,7.5221,0;6.0593,5.5234,0;3.0029,1.262,0;6.0235,6.5227,0;0,-1.0058,0;2.6938,-1.3184,0;5.2476,3.9933,0;2.6938,.311,0;10.7808,6.6933,0;6.9785,4.0554,0;8.0657,5.295,0;7.9725,7.8936,0;9.5693,5.3478,0;9.476,7.9486,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.4873,7.54,0;5.488,7.5042,0;5.9698,8.0218,0;6.559,5.5413,0;5.5597,5.5055,0;3.4784,1.1075,0;2.5273,1.4166,0;5.5238,6.5048,0;11.0462,6.2695,0;11.0152,7.135,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL103250_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103250_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103250_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103250_s0_t1.sdf