CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109522_s0_t1 (10231)

Formula C₂₂H₂₃N₃O₂

MW 361.44

InChIKey IASSYGMCRYZWQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.3576

PSA 58.36

MR 107.682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.61196

PM7_Total_Energy_ev -4160.78725

PM7_Electronic_Energy_ev -34448.56267

PM7_Dipole_Debye 6.81043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 383.58

PM7_COSMO_Volue_cubic_ang 450.57

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.5411168819933097

OPENEYE_Name 1-[(6~{S})-1-benzyl-6-(hydroxymethyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridin-5-yl]-2-phenyl-ethanone

SMILES c1ccc(cc1)CC(=O)N2Cc3c(n(cn3)Cc4ccccc4)CC2CO

Canonical_SMILES OC[C@@H]1Cc2c(CN1C(=O)Cc1ccccc1)ncn2Cc1ccccc1

InChI 1/C22H23N3O2/c26-15-19-12-21-20(23-16-24(21)13-18-9-5-2-6-10-18)14-25(19)22(27)11-17-7-3-1-4-8-17/h1-10,16,19,26H,11-15H2

InChI_3D 1S/C22H23N3O2/c26-15-19-12-21-20(23-16-24(21)13-18-9-5-2-6-10-18)14-25(19)22(27)11-17-7-3-1-4-8-17/h1-10,16,19,26H,11-15H2/t19-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,20,17,21,18,22,13,11,12,19,15,14,16,23,25,24,27,26/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;s14;s15;s17;s11s16;s12;s19;d13s15;s16s18s19;s13s14s21;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;s13;/rC:-.8597,-5.5174,0;3.9332,4.1251,0;.0071,-5.0187,0;-1.7279,-5.0211,0;4.6045,3.3838,0;2.9544,3.92,0;.0057,-4.0135,0;-1.7293,-4.0159,0;4.2938,2.4278,0;2.6438,2.964,0;-.8625,-3.507,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-.8639,-2.507,0;3.0029,1.262,0;-.6049,1.6421,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.732,-1.0082,0;-.9506,2.5805,0;-.859,-6.0174,0;4.0877,4.6006,0;.4401,-5.2687,0;-2.1602,-5.2724,0;5.0934,3.4885,0;2.6204,4.2921,0;.4391,-3.7642,0;-2.1634,-3.7678,0;4.6295,2.0572,0;2.1544,2.8615,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.4784,1.1075,0;2.5273,1.4166,0;-.1357,1.815,0;-1.0741,1.4693,0;-.6307,2.9648,0;3.7858,-.5036,0;

Duplicates CHEMBL109522_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109522_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109522_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109522_s0_t1.sdf

Formula	C₂₂H₂₃N₃O₂
MW	361.44
InChIKey	IASSYGMCRYZWQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.3576
PSA	58.36
MR	107.682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.61196
PM7_Total_Energy_ev	-4160.78725
PM7_Electronic_Energy_ev	-34448.56267
PM7_Dipole_Debye	6.81043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	383.58
PM7_COSMO_Volue_cubic_ang	450.57
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.5411168819933097
OPENEYE_Name	1-[(6~{S})-1-benzyl-6-(hydroxymethyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridin-5-yl]-2-phenyl-ethanone
SMILES	c1ccc(cc1)CC(=O)N2Cc3c(n(cn3)Cc4ccccc4)CC2CO
Canonical_SMILES	OC[C@@H]1Cc2c(CN1C(=O)Cc1ccccc1)ncn2Cc1ccccc1
InChI	1/C22H23N3O2/c26-15-19-12-21-20(23-16-24(21)13-18-9-5-2-6-10-18)14-25(19)22(27)11-17-7-3-1-4-8-17/h1-10,16,19,26H,11-15H2
InChI_3D	1S/C22H23N3O2/c26-15-19-12-21-20(23-16-24(21)13-18-9-5-2-6-10-18)14-25(19)22(27)11-17-7-3-1-4-8-17/h1-10,16,19,26H,11-15H2/t19-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,20,17,21,18,22,13,11,12,19,15,14,16,23,25,24,27,26/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;s14;s15;s17;s11s16;s12;s19;d13s15;s16s18s19;s13s14s21;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;s13;/rC:-.8597,-5.5174,0;3.9332,4.1251,0;.0071,-5.0187,0;-1.7279,-5.0211,0;4.6045,3.3838,0;2.9544,3.92,0;.0057,-4.0135,0;-1.7293,-4.0159,0;4.2938,2.4278,0;2.6438,2.964,0;-.8625,-3.507,0;3.3119,2.2131,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-.8639,-2.507,0;3.0029,1.262,0;-.6049,1.6421,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.732,-1.0082,0;-.9506,2.5805,0;-.859,-6.0174,0;4.0877,4.6006,0;.4401,-5.2687,0;-2.1602,-5.2724,0;5.0934,3.4885,0;2.6204,4.2921,0;.4391,-3.7642,0;-2.1634,-3.7678,0;4.6295,2.0572,0;2.1544,2.8615,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;3.4784,1.1075,0;2.5273,1.4166,0;-.1357,1.815,0;-1.0741,1.4693,0;-.6307,2.9648,0;3.7858,-.5036,0;
Duplicates	CHEMBL109522_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109522_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109522_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109522_s0_t1.sdf