CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100494 (514)

Formula C₂₄H₃₀N₆O₃

MW 450.54

InChIKey BGDRUAGMTCFTCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.7427

PSA 106.58

MR 131.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.61178

PM7_Total_Energy_ev -5355.79843

PM7_Electronic_Energy_ev -48754.52413

PM7_Dipole_Debye 3.01273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.957

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 459.34

PM7_COSMO_Volue_cubic_ang 544.86

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 7.957

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 2.525229226458931

OPENEYE_Name ethyl ~{N}-(4-aminophenyl)-~{N}-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]carbamate

SMILES c1cc(ccc1N)N(C(=O)OCC)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C

Canonical_SMILES CCOC(=O)N(c1ccc(cc1)N)CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2

InChI 1/C24H30N6O3/c1-3-33-24(32)30(20-6-4-19(25)5-7-20)16-23(31)28-12-9-18(10-13-28)15-29-17(2)27-21-14-26-11-8-22(21)29/h4-8,11,14,18H,3,9-10,12-13,15-16,25H2,1-2H3

InChI_3D 1S/C24H30N6O3/c1-3-33-24(32)30(20-6-4-19(25)5-7-20)16-23(31)28-12-9-18(10-13-28)15-29-17(2)27-21-14-26-11-8-22(21)29/h4-8,11,14,18H,3,9-10,12-13,15-16,25H2,1-2H3

AuxInfo 1/0/N:21,20,24,1,2,3,4,5,15,16,6,17,18,7,23,22,12,19,10,11,8,9,13,14,29,25,26,28,27,30,31,32,33/E:(4,5)(6,7)(9,10)(12,13)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s5d8;s1d2;s3d4;;;;;;s15;s16;s15s16;s12;;s13;s19;s21;s6d7;s8d12;s9s12s23;s13s17s18;s10;s11s14s22;d13;d14;s14s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;/rC:.3042,8.6541,0;-1.3052,8.0057,0;.6798,7.7217,0;-.9295,7.0733,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-.6864,8.7914,0;.0648,6.9266,0;3.2858,-.5036,0;2.4188,5.7187,0;-.1779,5.2116,0;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;-1.0372,2.7093,0;1.4286,5.8589,0;3.0029,1.262,0;-.4207,3.4967,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;2.7924,4.7911,0;-1.0601,9.7189,0;.4385,5.999,0;3.0352,6.5061,0;-1.1681,5.3518,0;.1957,4.2841,0;.6118,9.0482,0;-1.8001,8.0765,0;1.175,7.6531,0;-1.2389,6.6806,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;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;-.6435,2.4011,0;-1.4309,3.0175,0;-1.3454,2.3156,0;1.3586,5.3638,0;1.4987,6.3539,0;3.4784,1.1075,0;2.5273,1.4166,0;-.8144,3.8049,0;-.027,3.1885,0;-1.5551,9.789,0;-.7519,10.1126,0;

Duplicates CHEMBL100494

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100494.sdf

Formula	C₂₄H₃₀N₆O₃
MW	450.54
InChIKey	BGDRUAGMTCFTCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.7427
PSA	106.58
MR	131.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.61178
PM7_Total_Energy_ev	-5355.79843
PM7_Electronic_Energy_ev	-48754.52413
PM7_Dipole_Debye	3.01273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.957
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	459.34
PM7_COSMO_Volue_cubic_ang	544.86
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	7.957
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	2.525229226458931
OPENEYE_Name	ethyl ~{N}-(4-aminophenyl)-~{N}-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]carbamate
SMILES	c1cc(ccc1N)N(C(=O)OCC)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C
Canonical_SMILES	CCOC(=O)N(c1ccc(cc1)N)CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C24H30N6O3/c1-3-33-24(32)30(20-6-4-19(25)5-7-20)16-23(31)28-12-9-18(10-13-28)15-29-17(2)27-21-14-26-11-8-22(21)29/h4-8,11,14,18H,3,9-10,12-13,15-16,25H2,1-2H3
InChI_3D	1S/C24H30N6O3/c1-3-33-24(32)30(20-6-4-19(25)5-7-20)16-23(31)28-12-9-18(10-13-28)15-29-17(2)27-21-14-26-11-8-22(21)29/h4-8,11,14,18H,3,9-10,12-13,15-16,25H2,1-2H3
AuxInfo	1/0/N:21,20,24,1,2,3,4,5,15,16,6,17,18,7,23,22,12,19,10,11,8,9,13,14,29,25,26,28,27,30,31,32,33/E:(4,5)(6,7)(9,10)(12,13)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s5d8;s1d2;s3d4;;;;;;s15;s16;s15s16;s12;;s13;s19;s21;s6d7;s8d12;s9s12s23;s13s17s18;s10;s11s14s22;d13;d14;s14s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;/rC:.3042,8.6541,0;-1.3052,8.0057,0;.6798,7.7217,0;-.9295,7.0733,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-.6864,8.7914,0;.0648,6.9266,0;3.2858,-.5036,0;2.4188,5.7187,0;-.1779,5.2116,0;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;-1.0372,2.7093,0;1.4286,5.8589,0;3.0029,1.262,0;-.4207,3.4967,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;2.7924,4.7911,0;-1.0601,9.7189,0;.4385,5.999,0;3.0352,6.5061,0;-1.1681,5.3518,0;.1957,4.2841,0;.6118,9.0482,0;-1.8001,8.0765,0;1.175,7.6531,0;-1.2389,6.6806,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;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;-.6435,2.4011,0;-1.4309,3.0175,0;-1.3454,2.3156,0;1.3586,5.3638,0;1.4987,6.3539,0;3.4784,1.1075,0;2.5273,1.4166,0;-.8144,3.8049,0;-.027,3.1885,0;-1.5551,9.789,0;-.7519,10.1126,0;
Duplicates	CHEMBL100494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100494.sdf