CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109933_s0_t1 (10713)

Formula C₂₄H₂₈N₄O₃

MW 420.51

InChIKey MTWPIHDJFQTKBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.1617

PSA 70.83

MR 123.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.01336

PM7_Total_Energy_ev -4955.38267

PM7_Electronic_Energy_ev -44993.99906

PM7_Dipole_Debye 6.67964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 423.94

PM7_COSMO_Volue_cubic_ang 516.63

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.2765

PM7_Electronigativity_ev 4.2765

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.243706569746043

OPENEYE_Name (6~{S})-6-(hydroxymethyl)-1-[(4-methoxy-3-methyl-phenyl)methyl]-~{N}-methyl-~{N}-phenyl-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-5-carboxamide

SMILES c1ccc(cc1)N(C(=O)N2Cc3c(n(cn3)Cc4ccc(c(c4)C)OC)CC2CO)C

Canonical_SMILES OC[C@@H]1Cc2c(CN1C(=O)N(c1ccccc1)C)ncn2Cc1ccc(c(c1)C)OC

InChI 1/C24H28N4O3/c1-17-11-18(9-10-23(17)31-3)13-27-16-25-21-14-28(20(15-29)12-22(21)27)24(30)26(2)19-7-5-4-6-8-19/h4-11,16,20,29H,12-15H2,1-3H3

InChI_3D 1S/C24H28N4O3/c1-17-11-18(9-10-23(17)31-3)13-27-16-25-21-14-28(20(15-29)12-22(21)27)24(30)26(2)19-7-5-4-6-8-19/h4-11,16,20,29H,12-15H2,1-3H3/t20-/m0/s1

AuxInfo 1/0/N:20,21,22,1,2,3,5,6,4,7,8,17,23,18,24,13,10,9,11,19,15,14,12,16,25,28,27,26,30,29,31/E:(5,6)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s8;d5s6;s7d10;;;d14;;s14;s15;s17;s10;;;s9;s19;d13s15;s16s18s19;s13s14s23;s11s16s21;d16;s24;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s13;/rC:-4.1179,-4.3918,0;-3.2526,-4.8931,0;-4.1222,-3.3918,0;4.2907,2.4181,0;-2.3828,-4.3893,0;-3.2524,-2.8879,0;4.6013,3.3741,0;2.6406,2.9543,0;3.3119,2.2131,0;2.9513,3.9103,0;-2.3782,-3.3841,0;3.9332,4.1251,0;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;;1.7765,5.2074,0;-.6462,-3.3817,0;5.2204,5.284,0;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;4.2423,5.0761,0;-4.5505,-4.6424,0;-3.2526,-5.3931,0;-4.5559,-3.143,0;4.6247,2.0461,0;-1.9501,-4.6399,0;-3.2545,-2.3879,0;5.0907,3.4766,0;2.1517,2.8497,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;-.3968,-2.9483,0;-.8956,-3.8151,0;-.2128,-3.6311,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;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 CHEMBL109933_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109933_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109933_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109933_s0_t1.sdf

Formula	C₂₄H₂₈N₄O₃
MW	420.51
InChIKey	MTWPIHDJFQTKBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.1617
PSA	70.83
MR	123.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.01336
PM7_Total_Energy_ev	-4955.38267
PM7_Electronic_Energy_ev	-44993.99906
PM7_Dipole_Debye	6.67964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	423.94
PM7_COSMO_Volue_cubic_ang	516.63
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.2765
PM7_Electronigativity_ev	4.2765
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.243706569746043
OPENEYE_Name	(6~{S})-6-(hydroxymethyl)-1-[(4-methoxy-3-methyl-phenyl)methyl]-~{N}-methyl-~{N}-phenyl-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-5-carboxamide
SMILES	c1ccc(cc1)N(C(=O)N2Cc3c(n(cn3)Cc4ccc(c(c4)C)OC)CC2CO)C
Canonical_SMILES	OC[C@@H]1Cc2c(CN1C(=O)N(c1ccccc1)C)ncn2Cc1ccc(c(c1)C)OC
InChI	1/C24H28N4O3/c1-17-11-18(9-10-23(17)31-3)13-27-16-25-21-14-28(20(15-29)12-22(21)27)24(30)26(2)19-7-5-4-6-8-19/h4-11,16,20,29H,12-15H2,1-3H3
InChI_3D	1S/C24H28N4O3/c1-17-11-18(9-10-23(17)31-3)13-27-16-25-21-14-28(20(15-29)12-22(21)27)24(30)26(2)19-7-5-4-6-8-19/h4-11,16,20,29H,12-15H2,1-3H3/t20-/m0/s1
AuxInfo	1/0/N:20,21,22,1,2,3,5,6,4,7,8,17,23,18,24,13,10,9,11,19,15,14,12,16,25,28,27,26,30,29,31/E:(5,6)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s8;d5s6;s7d10;;;d14;;s14;s15;s17;s10;;;s9;s19;d13s15;s16s18s19;s13s14s23;s11s16s21;d16;s24;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s13;/rC:-4.1179,-4.3918,0;-3.2526,-4.8931,0;-4.1222,-3.3918,0;4.2907,2.4181,0;-2.3828,-4.3893,0;-3.2524,-2.8879,0;4.6013,3.3741,0;2.6406,2.9543,0;3.3119,2.2131,0;2.9513,3.9103,0;-2.3782,-3.3841,0;3.9332,4.1251,0;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;;1.7765,5.2074,0;-.6462,-3.3817,0;5.2204,5.284,0;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;4.2423,5.0761,0;-4.5505,-4.6424,0;-3.2526,-5.3931,0;-4.5559,-3.143,0;4.6247,2.0461,0;-1.9501,-4.6399,0;-3.2545,-2.3879,0;5.0907,3.4766,0;2.1517,2.8497,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;-.3968,-2.9483,0;-.8956,-3.8151,0;-.2128,-3.6311,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;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	CHEMBL109933_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109933_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109933_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109933_s0_t1.sdf