CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102435 (2588)

Formula C₃₀H₂₈N₄O₂

MW 476.58

InChIKey KICVKKMBSGOHAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

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 4.03

logP 5.0117

PSA 52.29

MR 145.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.81508

PM7_Total_Energy_ev -5396.13627

PM7_Electronic_Energy_ev -55044.45954

PM7_Dipole_Debye 7.68698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 429.36

PM7_COSMO_Volue_cubic_ang 592.38

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 2.687094269691891

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

SMILES c1ccc(cc1)Cn2cncc2Cn3cc(c(c3)C(=O)N4CCOCC4)c5cccc6c5cccc6

Canonical_SMILES O=C(c1cn(cc1c1cccc2c1cccc2)Cc1cncn1Cc1ccccc1)N1CCOCC1

InChI 1/C30H28N4O2/c35-30(33-13-15-36-16-14-33)29-21-32(19-25-17-31-22-34(25)18-23-7-2-1-3-8-23)20-28(29)27-12-6-10-24-9-4-5-11-26(24)27/h1-12,17,20-22H,13-16,18-19H2

InChI_3D 1S/C30H28N4O2/c35-30(33-13-15-36-16-14-33)29-21-32(19-25-17-31-22-34(25)18-23-7-2-1-3-8-23)20-28(29)27-12-6-10-24-9-4-5-11-26(24)27/h1-12,17,20-22H,13-16,18-19H2

AuxInfo 1/0/N:1,4,5,2,3,6,11,12,7,9,8,10,25,26,27,28,13,29,30,14,15,16,22,17,23,18,19,20,21,24,31,32,34,33,35,36/E:(2,3)(7,8)(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;;;;;d7s9;d8s17;d10s18;d14s19;d15s20;d11s12;d13;s21;;;s25;s26;s22;s23;s13d16;s14s15s30;s16s23s29;s24s25s26;d24;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-2.4487,2.4002,0;.5736,-7.1081,0;-.1719,-6.4331,0;-3.4434,2.2969,0;-1.8573,1.5938,0;2.9042,-4.5308,0;1.5251,-6.7989,0;.0342,-5.4489,0;2.6911,-5.5128,0;2.1578,-3.8567,0;-3.8508,1.378,0;-2.2647,.6748,0;-4.2391,-2.8795,0;-1.0804,-3.2002,0;-.913,-1.589,0;-5.0558,-1.4784,0;1.7395,-5.8204,0;.9931,-5.1464,0;1.1984,-4.1648,0;-.102,-2.9936,0;.0015,-1.9975,0;-3.2635,.5623,0;-3.5742,-2.1325,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.6688,-.3519,0;-2.5794,-2.2343,0;-5.1551,-2.4751,0;-1.5846,-2.3361,0;-4.0741,-1.2661,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-2.2461,2.8573,0;.469,-7.597,0;-.6474,-6.5876,0;-3.7374,2.7014,0;-1.3602,1.6475,0;3.3802,-4.3777,0;1.8957,-7.1346,0;-.3365,-5.1133,0;3.0617,-5.8484,0;2.263,-3.3679,0;-4.3481,1.3264,0;-1.969,.2717,0;-4.1329,-3.3681,0;-1.283,-3.6573,0;-1.0169,-1.0999,0;-5.4289,-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;-4.1259,-.1493,0;-3.2117,-.5546,0;-2.5285,-1.7369,0;-2.6303,-2.7317,0;

Duplicates CHEMBL102435

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102435.sdf

Formula	C₃₀H₂₈N₄O₂
MW	476.58
InChIKey	KICVKKMBSGOHAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
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	4.03
logP	5.0117
PSA	52.29
MR	145.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.81508
PM7_Total_Energy_ev	-5396.13627
PM7_Electronic_Energy_ev	-55044.45954
PM7_Dipole_Debye	7.68698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	429.36
PM7_COSMO_Volue_cubic_ang	592.38
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	2.687094269691891
OPENEYE_Name	[1-[(3-benzylimidazol-4-yl)methyl]-4-(1-naphthyl)pyrrol-3-yl]-morpholino-methanone
SMILES	c1ccc(cc1)Cn2cncc2Cn3cc(c(c3)C(=O)N4CCOCC4)c5cccc6c5cccc6
Canonical_SMILES	O=C(c1cn(cc1c1cccc2c1cccc2)Cc1cncn1Cc1ccccc1)N1CCOCC1
InChI	1/C30H28N4O2/c35-30(33-13-15-36-16-14-33)29-21-32(19-25-17-31-22-34(25)18-23-7-2-1-3-8-23)20-28(29)27-12-6-10-24-9-4-5-11-26(24)27/h1-12,17,20-22H,13-16,18-19H2
InChI_3D	1S/C30H28N4O2/c35-30(33-13-15-36-16-14-33)29-21-32(19-25-17-31-22-34(25)18-23-7-2-1-3-8-23)20-28(29)27-12-6-10-24-9-4-5-11-26(24)27/h1-12,17,20-22H,13-16,18-19H2
AuxInfo	1/0/N:1,4,5,2,3,6,11,12,7,9,8,10,25,26,27,28,13,29,30,14,15,16,22,17,23,18,19,20,21,24,31,32,34,33,35,36/E:(2,3)(7,8)(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;;;;;d7s9;d8s17;d10s18;d14s19;d15s20;d11s12;d13;s21;;;s25;s26;s22;s23;s13d16;s14s15s30;s16s23s29;s24s25s26;d24;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-2.4487,2.4002,0;.5736,-7.1081,0;-.1719,-6.4331,0;-3.4434,2.2969,0;-1.8573,1.5938,0;2.9042,-4.5308,0;1.5251,-6.7989,0;.0342,-5.4489,0;2.6911,-5.5128,0;2.1578,-3.8567,0;-3.8508,1.378,0;-2.2647,.6748,0;-4.2391,-2.8795,0;-1.0804,-3.2002,0;-.913,-1.589,0;-5.0558,-1.4784,0;1.7395,-5.8204,0;.9931,-5.1464,0;1.1984,-4.1648,0;-.102,-2.9936,0;.0015,-1.9975,0;-3.2635,.5623,0;-3.5742,-2.1325,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.6688,-.3519,0;-2.5794,-2.2343,0;-5.1551,-2.4751,0;-1.5846,-2.3361,0;-4.0741,-1.2661,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-2.2461,2.8573,0;.469,-7.597,0;-.6474,-6.5876,0;-3.7374,2.7014,0;-1.3602,1.6475,0;3.3802,-4.3777,0;1.8957,-7.1346,0;-.3365,-5.1133,0;3.0617,-5.8484,0;2.263,-3.3679,0;-4.3481,1.3264,0;-1.969,.2717,0;-4.1329,-3.3681,0;-1.283,-3.6573,0;-1.0169,-1.0999,0;-5.4289,-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;-4.1259,-.1493,0;-3.2117,-.5546,0;-2.5285,-1.7369,0;-2.6303,-2.7317,0;
Duplicates	CHEMBL102435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102435.sdf