CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39083_p7 (12641)

Formula C₃₀H₃₅N₈O

MW 523.66

InChIKey GYQHZALGPJRESJ-KAHZFOSZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 3.2242

PSA 113.92

MR 163.268

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.51152

PM7_Total_Energy_ev -5933.91748

PM7_Electronic_Energy_ev -57345.53274

PM7_Dipole_Debye 55.06662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 554.44

PM7_COSMO_Volue_cubic_ang 650.12

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 5.413

PM7_Global_Hardness_ev 2.7065

PM7_Global_Softness_ev 0.36948087936449286

PM7_Chemical_Potential_ev -6.8025

PM7_Electronigativity_ev 6.8025

PM7_Back_Donation_Energy_ev -0.676625

PM7_Electrophilicity_ev 8.54868026048402

OPENEYE_Name 2-[4-[[4-[[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethylammonium

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)CN5CCN(CC5)CC[NH3+]

Canonical_SMILES [NH3+]CCN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C

InChI 1/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)/p+1/fC30H35N8O/h31,34,36H/q+1

InChI_3D 1S/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)/p+1

AuxInfo 1/1/N:27,1,2,7,5,6,3,4,8,9,30,11,12,29,25,26,23,24,10,13,28,17,16,15,14,18,20,19,22,21,36,31,32,38,33,37,35,34,39/E:(5,6)(7,8)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;d9;;s2d13;s3d4;s5d6;s7;s8d10;s10d17;s9s14;;s15;;;s23;s24;s17;s16;;s29;d11s13;s12d21;d20s21;s23s24s28;s25s26s29;s30;s19s21;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s37;s38;s36;/rC:-.8675,.4975,0;;1.7329,6.0065,0;.8654,4.504,0;.8624,6.5091,0;-.0051,5.0066,0;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.73,5.0065,0;-.011,6.0117,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;2.5961,4.5065,0;-2.6077,6.5093,0;-1.7403,8.0117,0;-3.4781,7.0119,0;-2.6107,8.5143,0;6.0667,1.5076,0;-.877,6.5117,0;-4.3499,8.5168,0;-5.216,9.0169,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;-1.7431,7.0117,0;-3.4839,8.0168,0;-6.082,9.5169,0;4.3332,.4948,0;2.596,3.5065,0;3.4621,5.0065,0;-1.3001,.2469,0;0,-.5,0;2.1663,6.2559,0;.8661,4.004,0;.8639,7.0091,0;-.4374,4.7553,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-2.2856,6.1269,0;-2.9287,6.126,0;-1.5688,8.4814,0;-1.248,7.924,0;-3.6482,6.5417,0;-3.9709,7.0968,0;-2.9306,8.8985,0;-2.2886,8.8967,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;-1.127,6.0787,0;-.627,6.9447,0;-4.0999,8.9499,0;-4.6,8.0838,0;-5.466,8.5838,0;-4.966,9.4499,0;-6.332,9.0839,0;-5.832,9.9499,0;4.7666,.2454,0;2.163,3.2565,0;-6.515,9.7669,0;

Duplicates ChEBI39083_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p7.sdf

Formula	C₃₀H₃₅N₈O
MW	523.66
InChIKey	GYQHZALGPJRESJ-KAHZFOSZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	3.2242
PSA	113.92
MR	163.268
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.51152
PM7_Total_Energy_ev	-5933.91748
PM7_Electronic_Energy_ev	-57345.53274
PM7_Dipole_Debye	55.06662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	554.44
PM7_COSMO_Volue_cubic_ang	650.12
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	5.413
PM7_Global_Hardness_ev	2.7065
PM7_Global_Softness_ev	0.36948087936449286
PM7_Chemical_Potential_ev	-6.8025
PM7_Electronigativity_ev	6.8025
PM7_Back_Donation_Energy_ev	-0.676625
PM7_Electrophilicity_ev	8.54868026048402
OPENEYE_Name	2-[4-[[4-[[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethylammonium
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)CN5CCN(CC5)CC[NH3+]
Canonical_SMILES	[NH3+]CCN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI	1/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)/p+1/fC30H35N8O/h31,34,36H/q+1
InChI_3D	1S/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)/p+1
AuxInfo	1/1/N:27,1,2,7,5,6,3,4,8,9,30,11,12,29,25,26,23,24,10,13,28,17,16,15,14,18,20,19,22,21,36,31,32,38,33,37,35,34,39/E:(5,6)(7,8)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;d9;;s2d13;s3d4;s5d6;s7;s8d10;s10d17;s9s14;;s15;;;s23;s24;s17;s16;;s29;d11s13;s12d21;d20s21;s23s24s28;s25s26s29;s30;s19s21;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s37;s38;s36;/rC:-.8675,.4975,0;;1.7329,6.0065,0;.8654,4.504,0;.8624,6.5091,0;-.0051,5.0066,0;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.73,5.0065,0;-.011,6.0117,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;2.5961,4.5065,0;-2.6077,6.5093,0;-1.7403,8.0117,0;-3.4781,7.0119,0;-2.6107,8.5143,0;6.0667,1.5076,0;-.877,6.5117,0;-4.3499,8.5168,0;-5.216,9.0169,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;-1.7431,7.0117,0;-3.4839,8.0168,0;-6.082,9.5169,0;4.3332,.4948,0;2.596,3.5065,0;3.4621,5.0065,0;-1.3001,.2469,0;0,-.5,0;2.1663,6.2559,0;.8661,4.004,0;.8639,7.0091,0;-.4374,4.7553,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-2.2856,6.1269,0;-2.9287,6.126,0;-1.5688,8.4814,0;-1.248,7.924,0;-3.6482,6.5417,0;-3.9709,7.0968,0;-2.9306,8.8985,0;-2.2886,8.8967,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;-1.127,6.0787,0;-.627,6.9447,0;-4.0999,8.9499,0;-4.6,8.0838,0;-5.466,8.5838,0;-4.966,9.4499,0;-6.332,9.0839,0;-5.832,9.9499,0;4.7666,.2454,0;2.163,3.2565,0;-6.515,9.7669,0;
Duplicates	ChEBI39083_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p7.sdf