CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190306_p7_t0 (2532506)

Formula C₃₀H₃₄N₆O₂

MW 510.64

InChIKey NFSWEKHHLDFRBT-IQLGEBCMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 2.7509

PSA 122.51

MR 156.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 406.76773

PM7_Total_Energy_ev -5834.23058

PM7_Electronic_Energy_ev -57399.36608

PM7_Dipole_Debye 31.55983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.876

PM7_LUMO_Energy_ev -8.273

PM7_COSMO_Area_square_ang 529.53

PM7_COSMO_Volue_cubic_ang 626.95

PM7_Electron_Affinity_ev 8.273

PM7_Ionization_Energy_ev 11.876

PM7_Energy_Gap_ev 3.603

PM7_Global_Hardness_ev 1.8015

PM7_Global_Softness_ev 0.5550929780738274

PM7_Chemical_Potential_ev -10.0745

PM7_Electronigativity_ev 10.0745

PM7_Back_Donation_Energy_ev -0.450375

PM7_Electrophilicity_ev 28.169733624757146

OPENEYE_Name [8-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-7-oxo-6-(3-phenylpropyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-1-ium-5-yl]-methyl-ammonium

SMILES c1ccc(cc1)CCCC2=C(N3C(=[NH+]CC3)N(C2=O)Cc4ccc(cc4)C(=O)Nc5ccccc5N)[NH2+]C

Canonical_SMILES C[NH2+]c1c(CCCc2ccccc2)c(=O)n(c2=[NH]CCn12)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C30H32N6O2/c1-32-27-24(11-7-10-21-8-3-2-4-9-21)29(38)36(30-33-18-19-35(27)30)20-22-14-16-23(17-15-22)28(37)34-26-13-6-5-12-25(26)31/h2-6,8-9,12-17,32H,7,10-11,18-20,31H2,1H3,(H,34,37)/p+2/fC30H34N6O2/h32-34H/q+2

InChI_3D 1S/C30H33N6O2/c1-32-27-24(11-7-10-21-8-3-2-4-9-21)29(38)36(30-33-18-19-35(27)30)20-22-14-16-23(17-15-22)28(37)34-26-13-6-5-12-25(26)31/h2-6,8-9,12-17,32-33H,7,10-11,18-20,31H2,1H3,(H,34,37)/p+1

AuxInfo 1/1/N:26,1,2,3,4,5,30,8,9,27,29,12,13,10,11,6,7,24,25,28,15,16,14,19,17,18,20,23,21,22,34,36,31,35,32,33,38,37/E:(3,4)(8,9)(14,15)(16,17)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;d13s17;;d19;s19;;s14;;s24;;s15;s16;s19;s27s29;d22s24;s20s22s25;s21s22s28;s17;s18s23;s20s26;d21;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s34;s35;s36;s31;s36;/rC:-5.2139,2.99,0;-4.3508,3.4951,0;-5.2139,1.99,0;1.7292,-10.025,0;.862,-9.527,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-3.4788,2.995,0;-4.3419,1.4899,0;-.0009,-4.0109,0;1.7341,-4.0119,0;2.597,-9.528,0;.8626,-8.5218,0;.8657,-5.5141,0;-3.4699,1.9899,0;.8669,-3.5037,0;2.5976,-8.5228,0;1.7304,-8.0146,0;;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8652,-6.5141,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.5079,0;-2.6024,1.4924,0;.8674,-2.5037,0;-.8675,.4975,0;-1.735,.995,0;2.6938,-1.3184,0;1.736,0,0;.868,-1.5037,0;3.4653,-8.0258,0;1.7309,-7.0146,0;.868,1.5079,0;-.8653,-1.507,0;-.0011,-7.0136,0;-5.6476,3.2388,0;-4.3529,3.9951,0;-5.6465,1.7394,0;1.7289,-10.525,0;.4292,-9.7774,0;-.4343,-5.2665,0;2.166,-5.268,0;-3.0472,3.2475,0;-4.3419,.9899,0;-.4345,-3.7619,0;2.168,-3.7634,0;3.0295,-9.7788,0;.429,-8.2728,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;.368,2.5079,0;1.368,2.5079,0;.868,3.0079,0;-2.3537,1.9262,0;-2.8512,1.0587,0;1.3674,-2.504,0;.3674,-2.5034,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;3.4671,-7.5258,0;3.8975,-8.2773,0;2.1641,-6.7648,0;.368,1.5079,0;2.8483,-1.7939,0;1.368,1.5079,0;

Duplicates CHEMBL5190306_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190306_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190306_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190306_p7_t0.sdf

Formula	C₃₀H₃₄N₆O₂
MW	510.64
InChIKey	NFSWEKHHLDFRBT-IQLGEBCMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	2.7509
PSA	122.51
MR	156.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	406.76773
PM7_Total_Energy_ev	-5834.23058
PM7_Electronic_Energy_ev	-57399.36608
PM7_Dipole_Debye	31.55983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.876
PM7_LUMO_Energy_ev	-8.273
PM7_COSMO_Area_square_ang	529.53
PM7_COSMO_Volue_cubic_ang	626.95
PM7_Electron_Affinity_ev	8.273
PM7_Ionization_Energy_ev	11.876
PM7_Energy_Gap_ev	3.603
PM7_Global_Hardness_ev	1.8015
PM7_Global_Softness_ev	0.5550929780738274
PM7_Chemical_Potential_ev	-10.0745
PM7_Electronigativity_ev	10.0745
PM7_Back_Donation_Energy_ev	-0.450375
PM7_Electrophilicity_ev	28.169733624757146
OPENEYE_Name	[8-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-7-oxo-6-(3-phenylpropyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-1-ium-5-yl]-methyl-ammonium
SMILES	c1ccc(cc1)CCCC2=C(N3C(=[NH+]CC3)N(C2=O)Cc4ccc(cc4)C(=O)Nc5ccccc5N)[NH2+]C
Canonical_SMILES	C[NH2+]c1c(CCCc2ccccc2)c(=O)n(c2=[NH]CCn12)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C30H32N6O2/c1-32-27-24(11-7-10-21-8-3-2-4-9-21)29(38)36(30-33-18-19-35(27)30)20-22-14-16-23(17-15-22)28(37)34-26-13-6-5-12-25(26)31/h2-6,8-9,12-17,32H,7,10-11,18-20,31H2,1H3,(H,34,37)/p+2/fC30H34N6O2/h32-34H/q+2
InChI_3D	1S/C30H33N6O2/c1-32-27-24(11-7-10-21-8-3-2-4-9-21)29(38)36(30-33-18-19-35(27)30)20-22-14-16-23(17-15-22)28(37)34-26-13-6-5-12-25(26)31/h2-6,8-9,12-17,32-33H,7,10-11,18-20,31H2,1H3,(H,34,37)/p+1
AuxInfo	1/1/N:26,1,2,3,4,5,30,8,9,27,29,12,13,10,11,6,7,24,25,28,15,16,14,19,17,18,20,23,21,22,34,36,31,35,32,33,38,37/E:(3,4)(8,9)(14,15)(16,17)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;d13s17;;d19;s19;;s14;;s24;;s15;s16;s19;s27s29;d22s24;s20s22s25;s21s22s28;s17;s18s23;s20s26;d21;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s34;s35;s36;s31;s36;/rC:-5.2139,2.99,0;-4.3508,3.4951,0;-5.2139,1.99,0;1.7292,-10.025,0;.862,-9.527,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-3.4788,2.995,0;-4.3419,1.4899,0;-.0009,-4.0109,0;1.7341,-4.0119,0;2.597,-9.528,0;.8626,-8.5218,0;.8657,-5.5141,0;-3.4699,1.9899,0;.8669,-3.5037,0;2.5976,-8.5228,0;1.7304,-8.0146,0;;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8652,-6.5141,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.5079,0;-2.6024,1.4924,0;.8674,-2.5037,0;-.8675,.4975,0;-1.735,.995,0;2.6938,-1.3184,0;1.736,0,0;.868,-1.5037,0;3.4653,-8.0258,0;1.7309,-7.0146,0;.868,1.5079,0;-.8653,-1.507,0;-.0011,-7.0136,0;-5.6476,3.2388,0;-4.3529,3.9951,0;-5.6465,1.7394,0;1.7289,-10.525,0;.4292,-9.7774,0;-.4343,-5.2665,0;2.166,-5.268,0;-3.0472,3.2475,0;-4.3419,.9899,0;-.4345,-3.7619,0;2.168,-3.7634,0;3.0295,-9.7788,0;.429,-8.2728,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;.368,2.5079,0;1.368,2.5079,0;.868,3.0079,0;-2.3537,1.9262,0;-2.8512,1.0587,0;1.3674,-2.504,0;.3674,-2.5034,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;3.4671,-7.5258,0;3.8975,-8.2773,0;2.1641,-6.7648,0;.368,1.5079,0;2.8483,-1.7939,0;1.368,1.5079,0;
Duplicates	CHEMBL5190306_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190306_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190306_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190306_p7_t0.sdf