CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111430_s0_t1 (12450)

Formula C₂₂H₂₄N₄O₂

MW 376.46

InChIKey ODMKKGACLNICLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.8447

PSA 61.6

MR 112.505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.81246

PM7_Total_Energy_ev -4360.33695

PM7_Electronic_Energy_ev -37762.70306

PM7_Dipole_Debye 5.39531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 386.62

PM7_COSMO_Volue_cubic_ang 461.25

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -4.3445

PM7_Electronigativity_ev 4.3445

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 2.324754310875724

OPENEYE_Name (6~{S})-1-benzyl-6-(hydroxymethyl)-~{N}-methyl-~{N}-phenyl-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-5-carboxamide

SMILES c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)N(c4ccccc4)C)CO

Canonical_SMILES OC[C@@H]1Cc2n(cnc2CN1C(=O)N(c1ccccc1)C)Cc1ccccc1

InChI 1/C22H24N4O2/c1-24(18-10-6-3-7-11-18)22(28)26-14-20-21(12-19(26)15-27)25(16-23-20)13-17-8-4-2-5-9-17/h2-11,16,19,27H,12-15H2,1H3

InChI_3D 1S/C22H24N4O2/c1-24(18-10-6-3-7-11-18)22(28)26-14-20-21(12-19(26)15-27)25(16-23-20)13-17-8-4-2-5-9-17/h2-11,16,19,27H,12-15H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,8,9,10,17,21,18,22,13,11,12,19,15,14,16,23,26,25,24,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;s14;s15;s17;;s11;s19;d13s15;s16s18s19;s13s14s21;s12s16s20;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;s13;/rC:3.9332,4.1251,0;-4.1179,-4.3918,0;4.6045,3.3838,0;2.9544,3.92,0;-3.2526,-4.8931,0;-4.1222,-3.3918,0;4.2938,2.4278,0;2.6438,2.964,0;-2.3828,-4.3893,0;-3.2524,-2.8879,0;3.3119,2.2131,0;-2.3782,-3.3841,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;-.6462,-3.3817,0;3.0029,1.262,0;-.6049,1.6421,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-.9506,2.5805,0;4.0877,4.6006,0;-4.5505,-4.6424,0;5.0934,3.4885,0;2.6204,4.2921,0;-3.2526,-5.3931,0;-4.5559,-3.143,0;4.6295,2.0572,0;2.1544,2.8615,0;-1.9501,-4.6399,0;-3.2545,-2.3879,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.3968,-2.9483,0;-.8956,-3.8151,0;-.2128,-3.6311,0;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 CHEMBL111430_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111430_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111430_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111430_s0_t1.sdf

Formula	C₂₂H₂₄N₄O₂
MW	376.46
InChIKey	ODMKKGACLNICLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.8447
PSA	61.6
MR	112.505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.81246
PM7_Total_Energy_ev	-4360.33695
PM7_Electronic_Energy_ev	-37762.70306
PM7_Dipole_Debye	5.39531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	386.62
PM7_COSMO_Volue_cubic_ang	461.25
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-4.3445
PM7_Electronigativity_ev	4.3445
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	2.324754310875724
OPENEYE_Name	(6~{S})-1-benzyl-6-(hydroxymethyl)-~{N}-methyl-~{N}-phenyl-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-5-carboxamide
SMILES	c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)N(c4ccccc4)C)CO
Canonical_SMILES	OC[C@@H]1Cc2n(cnc2CN1C(=O)N(c1ccccc1)C)Cc1ccccc1
InChI	1/C22H24N4O2/c1-24(18-10-6-3-7-11-18)22(28)26-14-20-21(12-19(26)15-27)25(16-23-20)13-17-8-4-2-5-9-17/h2-11,16,19,27H,12-15H2,1H3
InChI_3D	1S/C22H24N4O2/c1-24(18-10-6-3-7-11-18)22(28)26-14-20-21(12-19(26)15-27)25(16-23-20)13-17-8-4-2-5-9-17/h2-11,16,19,27H,12-15H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,8,9,10,17,21,18,22,13,11,12,19,15,14,16,23,26,25,24,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d14;;s14;s15;s17;;s11;s19;d13s15;s16s18s19;s13s14s21;s12s16s20;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;s13;/rC:3.9332,4.1251,0;-4.1179,-4.3918,0;4.6045,3.3838,0;2.9544,3.92,0;-3.2526,-4.8931,0;-4.1222,-3.3918,0;4.2938,2.4278,0;2.6438,2.964,0;-2.3828,-4.3893,0;-3.2524,-2.8879,0;3.3119,2.2131,0;-2.3782,-3.3841,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;-.6462,-3.3817,0;3.0029,1.262,0;-.6049,1.6421,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-.9506,2.5805,0;4.0877,4.6006,0;-4.5505,-4.6424,0;5.0934,3.4885,0;2.6204,4.2921,0;-3.2526,-5.3931,0;-4.5559,-3.143,0;4.6295,2.0572,0;2.1544,2.8615,0;-1.9501,-4.6399,0;-3.2545,-2.3879,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.3968,-2.9483,0;-.8956,-3.8151,0;-.2128,-3.6311,0;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	CHEMBL111430_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111430_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111430_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111430_s0_t1.sdf