CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103387 (3495)

Formula C₂₄H₂₄N₄O₂

MW 400.48

InChIKey SFPGSGWLJOJIDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.5004

PSA 52.29

MR 120.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.80902

PM7_Total_Energy_ev -4605.51635

PM7_Electronic_Energy_ev -42036.60546

PM7_Dipole_Debye 2.87755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 383.13

PM7_COSMO_Volue_cubic_ang 491.92

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.74011962400206

OPENEYE_Name [1-[(3-methylimidazol-4-yl)methyl]-4-(1-naphthyl)pyrrol-3-yl]-morpholino-methanone

SMILES c1ccc2c(c1)cccc2c3cn(cc3C(=O)N4CCOCC4)Cc5cncn5C

Canonical_SMILES O=C(c1cn(cc1c1cccc2c1cccc2)Cc1cncn1C)N1CCOCC1

InChI 1/C24H24N4O2/c1-26-17-25-13-19(26)14-27-15-22(21-8-4-6-18-5-2-3-7-20(18)21)23(16-27)24(29)28-9-11-30-12-10-28/h2-8,13,15-17H,9-12,14H2,1H3

InChI_3D 1S/C24H24N4O2/c1-26-17-25-13-19(26)14-27-15-22(21-8-4-6-18-5-2-3-7-20(18)21)23(16-27)24(29)28-9-11-30-12-10-28/h2-8,13,15-17H,9-12,14H2,1H3

AuxInfo 1/0/N:23,1,2,3,4,6,5,7,19,20,21,22,8,24,9,10,11,12,17,13,14,15,16,18,25,27,26,28,29,30/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;;d4s6;d5s12;d7s13;d9s14;d10s15;d8;s16;;;s19;s20;;s17;s8d11;s9s10s24;s11s17s23;s18s19s20;d18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;/rC:1.1614,-7.1081,0;1.9069,-6.4331,0;-1.1692,-4.5308,0;.2099,-6.7989,0;1.7008,-5.4489,0;-.9561,-5.5128,0;-.4228,-3.8568,0;5.9741,-2.8795,0;2.8154,-3.2001,0;2.648,-1.589,0;6.7908,-1.4784,0;-.0045,-5.8204,0;.7419,-5.1464,0;.5366,-4.1648,0;1.837,-2.9936,0;1.7335,-1.9975,0;5.3092,-2.1325,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4038,-.3519,0;4.3144,-2.2343,0;6.8902,-2.4751,0;3.3196,-2.3361,0;5.8091,-1.2661,0;.8675,-.4975,0;.0015,-1.9975,0;.8675,1.5129,0;1.266,-7.597,0;2.3824,-6.5876,0;-1.6452,-4.3777,0;-.1607,-7.1346,0;2.0715,-5.1133,0;-1.3267,-5.8484,0;-.528,-3.3679,0;5.8679,-3.3681,0;3.018,-3.6573,0;2.7519,-1.0999,0;7.1639,-1.1455,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.9467,-.5546,0;5.8609,-.1493,0;5.2012,.1052,0;4.2635,-1.7369,0;4.3653,-2.7317,0;

Duplicates CHEMBL103387

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103387.sdf

Formula	C₂₄H₂₄N₄O₂
MW	400.48
InChIKey	SFPGSGWLJOJIDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.5004
PSA	52.29
MR	120.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.80902
PM7_Total_Energy_ev	-4605.51635
PM7_Electronic_Energy_ev	-42036.60546
PM7_Dipole_Debye	2.87755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	383.13
PM7_COSMO_Volue_cubic_ang	491.92
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.74011962400206
OPENEYE_Name	[1-[(3-methylimidazol-4-yl)methyl]-4-(1-naphthyl)pyrrol-3-yl]-morpholino-methanone
SMILES	c1ccc2c(c1)cccc2c3cn(cc3C(=O)N4CCOCC4)Cc5cncn5C
Canonical_SMILES	O=C(c1cn(cc1c1cccc2c1cccc2)Cc1cncn1C)N1CCOCC1
InChI	1/C24H24N4O2/c1-26-17-25-13-19(26)14-27-15-22(21-8-4-6-18-5-2-3-7-20(18)21)23(16-27)24(29)28-9-11-30-12-10-28/h2-8,13,15-17H,9-12,14H2,1H3
InChI_3D	1S/C24H24N4O2/c1-26-17-25-13-19(26)14-27-15-22(21-8-4-6-18-5-2-3-7-20(18)21)23(16-27)24(29)28-9-11-30-12-10-28/h2-8,13,15-17H,9-12,14H2,1H3
AuxInfo	1/0/N:23,1,2,3,4,6,5,7,19,20,21,22,8,24,9,10,11,12,17,13,14,15,16,18,25,27,26,28,29,30/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;;d4s6;d5s12;d7s13;d9s14;d10s15;d8;s16;;;s19;s20;;s17;s8d11;s9s10s24;s11s17s23;s18s19s20;d18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;/rC:1.1614,-7.1081,0;1.9069,-6.4331,0;-1.1692,-4.5308,0;.2099,-6.7989,0;1.7008,-5.4489,0;-.9561,-5.5128,0;-.4228,-3.8568,0;5.9741,-2.8795,0;2.8154,-3.2001,0;2.648,-1.589,0;6.7908,-1.4784,0;-.0045,-5.8204,0;.7419,-5.1464,0;.5366,-4.1648,0;1.837,-2.9936,0;1.7335,-1.9975,0;5.3092,-2.1325,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4038,-.3519,0;4.3144,-2.2343,0;6.8902,-2.4751,0;3.3196,-2.3361,0;5.8091,-1.2661,0;.8675,-.4975,0;.0015,-1.9975,0;.8675,1.5129,0;1.266,-7.597,0;2.3824,-6.5876,0;-1.6452,-4.3777,0;-.1607,-7.1346,0;2.0715,-5.1133,0;-1.3267,-5.8484,0;-.528,-3.3679,0;5.8679,-3.3681,0;3.018,-3.6573,0;2.7519,-1.0999,0;7.1639,-1.1455,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.9467,-.5546,0;5.8609,-.1493,0;5.2012,.1052,0;4.2635,-1.7369,0;4.3653,-2.7317,0;
Duplicates	CHEMBL103387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103387.sdf