CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39083_p0 (12640)

Formula C₃₀H₃₄N₈O

MW 522.65

InChIKey GYQHZALGPJRESJ-XWQTZBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 4.6413

PSA 112.3

MR 162.01

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.04393

PM7_Total_Energy_ev -5927.11891

PM7_Electronic_Energy_ev -56974.90763

PM7_Dipole_Debye 4.45899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 551.52

PM7_COSMO_Volue_cubic_ang 649.93

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.8371842397699045

OPENEYE_Name 4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)CN5CCN(CC5)CCN

Canonical_SMILES NCCN1CCN(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)/f/h34,36H

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)

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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;.8654,4.504,0;1.7329,6.0065,0;-.0051,5.0066,0;.8624,6.5091,0;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;.8661,4.004,0;2.1663,6.2559,0;-.4374,4.7553,0;.8639,7.0091,0;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;-6.515,9.2669,0;-6.082,10.0169,0;4.7666,.2454,0;2.163,3.2565,0;

Duplicates ChEBI39083_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p0.sdf

Formula	C₃₀H₃₄N₈O
MW	522.65
InChIKey	GYQHZALGPJRESJ-XWQTZBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	4.6413
PSA	112.3
MR	162.01
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.04393
PM7_Total_Energy_ev	-5927.11891
PM7_Electronic_Energy_ev	-56974.90763
PM7_Dipole_Debye	4.45899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	551.52
PM7_COSMO_Volue_cubic_ang	649.93
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.8371842397699045
OPENEYE_Name	4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)CN5CCN(CC5)CCN
Canonical_SMILES	NCCN1CCN(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)/f/h34,36H
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)
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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;.8654,4.504,0;1.7329,6.0065,0;-.0051,5.0066,0;.8624,6.5091,0;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;.8661,4.004,0;2.1663,6.2559,0;-.4374,4.7553,0;.8639,7.0091,0;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;-6.515,9.2669,0;-6.082,10.0169,0;4.7666,.2454,0;2.163,3.2565,0;
Duplicates	ChEBI39083_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39083_p0.sdf