CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193644_p7_t0 (2536157)

Formula C₂₉H₃₁N₇O₃

MW 525.61

InChIKey ASMPKFJHQFXYAE-CTCQAOJGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2

logP 1.9877

PSA 162.64

MR 154.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 385.02557

PM7_Total_Energy_ev -6152.18623

PM7_Electronic_Energy_ev -58894.01953

PM7_Dipole_Debye 28.27063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.786

PM7_LUMO_Energy_ev -8.357

PM7_COSMO_Area_square_ang 534.07

PM7_COSMO_Volue_cubic_ang 619.97

PM7_Electron_Affinity_ev 8.357

PM7_Ionization_Energy_ev 11.786

PM7_Energy_Gap_ev 3.429

PM7_Global_Hardness_ev 1.7145

PM7_Global_Softness_ev 0.5832604257801108

PM7_Chemical_Potential_ev -10.0715

PM7_Electronigativity_ev 10.0715

PM7_Back_Donation_Energy_ev -0.428625

PM7_Electrophilicity_ev 29.581543379994166

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

SMILES c1ccc(cc1)C(=O)NCCC2=C(N3C(=[NH+]CC3)N(C2=O)Cc4ccc(cc4)C(=O)Nc5ccccc5N)[NH3+]

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c(CCNC(=O)c2ccccc2)c(n2c1=[NH]CC2)[NH3+])Nc1ccccc1N

InChI 1/C29H29N7O3/c30-23-8-4-5-9-24(23)34-27(38)21-12-10-19(11-13-21)18-36-28(39)22(25(31)35-17-16-33-29(35)36)14-15-32-26(37)20-6-2-1-3-7-20/h1-13H,14-18,30-31H2,(H,32,37)(H,34,38)/p+2/fC29H31N7O3/h31-34H/q+2

InChI_3D 1S/C29H30N7O3/c30-23-8-4-5-9-24(23)34-27(38)21-12-10-19(11-13-21)18-36-28(39)22(25(31)35-17-16-33-29(35)36)14-15-32-26(37)20-6-2-1-3-7-20/h1-13,33H,14-18,30-31H2,(H,32,37)(H,34,38)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,10,11,8,9,28,29,25,26,27,16,14,15,19,17,18,20,24,23,21,22,33,34,36,30,35,31,32,39,38,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;d13s17;;d19;s19;;s15;s14;;s25;s16;s19;s28;d22s25;s20s22s26;s21s22s27;s17;s20;s18s23;s24s29;d21;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s33;s34;s34;s35;s36;s30;s34;/rC:-6.0784,2.4875,0;-5.2153,2.9926,0;-6.0784,1.4875,0;1.7292,-10.025,0;.862,-9.527,0;-4.3433,2.4925,0;-5.2065,.9874,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-.0009,-4.0109,0;1.7341,-4.0119,0;2.597,-9.528,0;.8626,-8.5218,0;-4.3345,1.4874,0;.8657,-5.5141,0;.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;-3.467,.9899,0;3.2858,-.5036,0;2.6938,.311,0;.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;.868,1.5079,0;1.7309,-7.0146,0;-2.6024,1.4924,0;-.8653,-1.507,0;-.0011,-7.0136,0;-3.4641,-.0101,0;-6.5122,2.7363,0;-5.2175,3.4926,0;-6.5111,1.2369,0;1.7289,-10.525,0;.4292,-9.7774,0;-3.9118,2.745,0;-5.2065,.4874,0;-.4343,-5.2665,0;2.166,-5.268,0;-.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;1.3674,-2.504,0;.3674,-2.5034,0;-1.1162,.0637,0;-.6187,.9312,0;-1.9837,.5612,0;-1.4862,1.4287,0;3.4671,-7.5258,0;3.8975,-8.2773,0;.368,1.5079,0;1.368,1.5079,0;2.1641,-6.7648,0;-2.6039,1.9924,0;2.8483,-1.7939,0;.868,2.0079,0;

Duplicates CHEMBL5193644_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193644_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193644_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193644_p7_t0.sdf

Formula	C₂₉H₃₁N₇O₃
MW	525.61
InChIKey	ASMPKFJHQFXYAE-CTCQAOJGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2
logP	1.9877
PSA	162.64
MR	154.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	385.02557
PM7_Total_Energy_ev	-6152.18623
PM7_Electronic_Energy_ev	-58894.01953
PM7_Dipole_Debye	28.27063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.786
PM7_LUMO_Energy_ev	-8.357
PM7_COSMO_Area_square_ang	534.07
PM7_COSMO_Volue_cubic_ang	619.97
PM7_Electron_Affinity_ev	8.357
PM7_Ionization_Energy_ev	11.786
PM7_Energy_Gap_ev	3.429
PM7_Global_Hardness_ev	1.7145
PM7_Global_Softness_ev	0.5832604257801108
PM7_Chemical_Potential_ev	-10.0715
PM7_Electronigativity_ev	10.0715
PM7_Back_Donation_Energy_ev	-0.428625
PM7_Electrophilicity_ev	29.581543379994166
OPENEYE_Name	[8-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-(2-benzamidoethyl)-7-oxo-2,3-dihydroimidazo[1,2-a]pyrimidin-1-ium-5-yl]ammonium
SMILES	c1ccc(cc1)C(=O)NCCC2=C(N3C(=[NH+]CC3)N(C2=O)Cc4ccc(cc4)C(=O)Nc5ccccc5N)[NH3+]
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c(CCNC(=O)c2ccccc2)c(n2c1=[NH]CC2)[NH3+])Nc1ccccc1N
InChI	1/C29H29N7O3/c30-23-8-4-5-9-24(23)34-27(38)21-12-10-19(11-13-21)18-36-28(39)22(25(31)35-17-16-33-29(35)36)14-15-32-26(37)20-6-2-1-3-7-20/h1-13H,14-18,30-31H2,(H,32,37)(H,34,38)/p+2/fC29H31N7O3/h31-34H/q+2
InChI_3D	1S/C29H30N7O3/c30-23-8-4-5-9-24(23)34-27(38)21-12-10-19(11-13-21)18-36-28(39)22(25(31)35-17-16-33-29(35)36)14-15-32-26(37)20-6-2-1-3-7-20/h1-13,33H,14-18,30-31H2,(H,32,37)(H,34,38)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,10,11,8,9,28,29,25,26,27,16,14,15,19,17,18,20,24,23,21,22,33,34,36,30,35,31,32,39,38,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;d13s17;;d19;s19;;s15;s14;;s25;s16;s19;s28;d22s25;s20s22s26;s21s22s27;s17;s20;s18s23;s24s29;d21;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s33;s34;s34;s35;s36;s30;s34;/rC:-6.0784,2.4875,0;-5.2153,2.9926,0;-6.0784,1.4875,0;1.7292,-10.025,0;.862,-9.527,0;-4.3433,2.4925,0;-5.2065,.9874,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-.0009,-4.0109,0;1.7341,-4.0119,0;2.597,-9.528,0;.8626,-8.5218,0;-4.3345,1.4874,0;.8657,-5.5141,0;.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;-3.467,.9899,0;3.2858,-.5036,0;2.6938,.311,0;.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;.868,1.5079,0;1.7309,-7.0146,0;-2.6024,1.4924,0;-.8653,-1.507,0;-.0011,-7.0136,0;-3.4641,-.0101,0;-6.5122,2.7363,0;-5.2175,3.4926,0;-6.5111,1.2369,0;1.7289,-10.525,0;.4292,-9.7774,0;-3.9118,2.745,0;-5.2065,.4874,0;-.4343,-5.2665,0;2.166,-5.268,0;-.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;1.3674,-2.504,0;.3674,-2.5034,0;-1.1162,.0637,0;-.6187,.9312,0;-1.9837,.5612,0;-1.4862,1.4287,0;3.4671,-7.5258,0;3.8975,-8.2773,0;.368,1.5079,0;1.368,1.5079,0;2.1641,-6.7648,0;-2.6039,1.9924,0;2.8483,-1.7939,0;.868,2.0079,0;
Duplicates	CHEMBL5193644_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193644_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193644_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193644_p7_t0.sdf