CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101198_s0_t1 (1277)

Formula C₂₈H₃₂N₆O

MW 468.6

InChIKey FZJJYTXTEUYVGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 5.3961

PSA 89.07

MR 144.827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.05514

PM7_Total_Energy_ev -5283.01141

PM7_Electronic_Energy_ev -50061.64812

PM7_Dipole_Debye 3.89071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.244

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 494.89

PM7_COSMO_Volue_cubic_ang 581.17

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 7.244

PM7_Energy_Gap_ev 6.617

PM7_Global_Hardness_ev 3.3085

PM7_Global_Softness_ev 0.3022517757291824

PM7_Chemical_Potential_ev -3.9355

PM7_Electronigativity_ev 3.9355

PM7_Back_Donation_Energy_ev -0.827125

PM7_Electrophilicity_ev 2.340661969170319

OPENEYE_Name (3~{R})-3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)C(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)Nc5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)N[C@@H](c1ccccc1)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2

InChI 1/C28H32N6O/c1-20-31-26-18-30-14-11-27(26)34(20)19-21-12-15-33(16-13-21)28(35)17-25(22-5-3-2-4-6-22)32-24-9-7-23(29)8-10-24/h2-11,14,18,21,25,32H,12-13,15-17,19,29H2,1H3

InChI_3D 1S/C28H32N6O/c1-20-31-26-18-30-14-11-27(26)34(20)19-21-12-15-33(16-13-21)28(35)17-25(22-5-3-2-4-6-22)32-24-9-7-23(29)8-10-24/h2-11,14,18,21,25,32H,12-13,15-17,19,29H2,1H3/t25-/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,9,13,20,21,14,22,23,26,15,27,18,24,10,11,12,28,16,17,19,33,29,30,34,31,32,35/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;;s15;s13d16;;;;;s20;s21;s20s21;s18;s19;s24;s10s26;s14d15;s16d18;s19s22s23;s17s18s27;s11;s12s28;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s33;s33;s34;s13;s14;s15;/rC:.9656,9.7223,0;1.7548,9.1081,0;.0369,9.3513,0;1.6139,8.1128,0;-.104,8.356,0;-1.7083,3.2652,0;-2.3567,4.8745,0;-.776,3.6409,0;-1.4243,5.2502,0;.6838,7.7318,0;-2.494,3.884,0;-.6292,4.6352,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;4.2858,-.5035,0;1.4286,5.8589,0;3.0029,1.262,0;.4385,5.999,0;0,-1.0058,0;2.6938,-1.3184,0;2.7924,4.7911,0;2.6938,.311,0;-3.4215,3.5103,0;.2983,5.0089,0;3.0352,6.5061,0;1.0357,10.2174,0;2.2183,9.2956,0;-.3563,9.6601,0;2.0085,7.8058,0;-.5683,8.1706,0;-1.7792,2.7703,0;-2.7508,5.1822,0;-.3832,3.3315,0;-1.3557,5.7454,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.3586,5.3638,0;1.4987,6.3539,0;2.5273,1.4166,0;3.4784,1.1075,0;-.0565,6.0691,0;-3.8152,3.8185,0;-3.4916,3.0152,0;.692,4.7007,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL101198_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101198_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101198_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101198_s0_t1.sdf

Formula	C₂₈H₃₂N₆O
MW	468.6
InChIKey	FZJJYTXTEUYVGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	5.3961
PSA	89.07
MR	144.827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.05514
PM7_Total_Energy_ev	-5283.01141
PM7_Electronic_Energy_ev	-50061.64812
PM7_Dipole_Debye	3.89071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.244
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	494.89
PM7_COSMO_Volue_cubic_ang	581.17
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	7.244
PM7_Energy_Gap_ev	6.617
PM7_Global_Hardness_ev	3.3085
PM7_Global_Softness_ev	0.3022517757291824
PM7_Chemical_Potential_ev	-3.9355
PM7_Electronigativity_ev	3.9355
PM7_Back_Donation_Energy_ev	-0.827125
PM7_Electrophilicity_ev	2.340661969170319
OPENEYE_Name	(3~{R})-3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)Nc5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)N[C@@H](c1ccccc1)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C28H32N6O/c1-20-31-26-18-30-14-11-27(26)34(20)19-21-12-15-33(16-13-21)28(35)17-25(22-5-3-2-4-6-22)32-24-9-7-23(29)8-10-24/h2-11,14,18,21,25,32H,12-13,15-17,19,29H2,1H3
InChI_3D	1S/C28H32N6O/c1-20-31-26-18-30-14-11-27(26)34(20)19-21-12-15-33(16-13-21)28(35)17-25(22-5-3-2-4-6-22)32-24-9-7-23(29)8-10-24/h2-11,14,18,21,25,32H,12-13,15-17,19,29H2,1H3/t25-/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,9,13,20,21,14,22,23,26,15,27,18,24,10,11,12,28,16,17,19,33,29,30,34,31,32,35/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;;s15;s13d16;;;;;s20;s21;s20s21;s18;s19;s24;s10s26;s14d15;s16d18;s19s22s23;s17s18s27;s11;s12s28;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s33;s33;s34;s13;s14;s15;/rC:.9656,9.7223,0;1.7548,9.1081,0;.0369,9.3513,0;1.6139,8.1128,0;-.104,8.356,0;-1.7083,3.2652,0;-2.3567,4.8745,0;-.776,3.6409,0;-1.4243,5.2502,0;.6838,7.7318,0;-2.494,3.884,0;-.6292,4.6352,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;4.2858,-.5035,0;1.4286,5.8589,0;3.0029,1.262,0;.4385,5.999,0;0,-1.0058,0;2.6938,-1.3184,0;2.7924,4.7911,0;2.6938,.311,0;-3.4215,3.5103,0;.2983,5.0089,0;3.0352,6.5061,0;1.0357,10.2174,0;2.2183,9.2956,0;-.3563,9.6601,0;2.0085,7.8058,0;-.5683,8.1706,0;-1.7792,2.7703,0;-2.7508,5.1822,0;-.3832,3.3315,0;-1.3557,5.7454,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.3586,5.3638,0;1.4987,6.3539,0;2.5273,1.4166,0;3.4784,1.1075,0;-.0565,6.0691,0;-3.8152,3.8185,0;-3.4916,3.0152,0;.692,4.7007,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL101198_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101198_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101198_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101198_s0_t1.sdf