CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12147_p0 (9889)

Formula C₂₅H₃₀N₆O₂

MW 446.55

InChIKey OLAHOMJCDNXHFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.5745

PSA 77.33

MR 131.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.36658

PM7_Total_Energy_ev -5180.56872

PM7_Electronic_Energy_ev -47149.78216

PM7_Dipole_Debye 3.98335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 484.29

PM7_COSMO_Volue_cubic_ang 551.08

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 3.191256617333144

OPENEYE_Name ~{N}'-(3,5-dimethoxyphenyl)-~{N}-isopropyl-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine

SMILES c1cc(cc2c1ncc(n2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CCNC(C)C

Canonical_SMILES COc1cc(OC)cc(c1)N(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)CCNC(C)C

InChI 1/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3

InChI_3D 1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,2,1,23,24,4,5,3,6,7,8,9,25,10,13,14,15,16,11,12,17,30,26,27,28,29,31,32,33/E:(1,2)(4,5)(10,11)(21,22)(32,33)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;;s23;s18s19;s8d11;d7;d12s17;s9s20s27;s23s25;s13s14s24;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;4.4465,-2.4979,0;3.4735,.0022,0;5.2563,-1.0976,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;-4.8321,.3535,0;-3.8296,-1.3772,0;6.9217,-1.7367,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-4.3308,-.5119,0;2.6012,.5067,0;5.424,-2.7107,0;2.6038,-1.5046,0;5.9272,-1.8412,0;-3.4655,-.0106,0;-.8653,-1.5069,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;4.0743,-2.8318,0;3.9064,.2523,0;5.3603,-.6085,0;-5.2647,.1028,0;-4.3994,.6041,0;-5.0827,.7861,0;-3.3969,-1.1266,0;-4.2623,-1.6278,0;-3.579,-1.8098,0;6.8695,-1.2395,0;6.974,-2.234,0;7.419,-1.6845,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-4.7635,-.7625,0;-3.4662,.4894,0;

Duplicates DB12147_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12147_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12147_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12147_p0.sdf

Formula	C₂₅H₃₀N₆O₂
MW	446.55
InChIKey	OLAHOMJCDNXHFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.5745
PSA	77.33
MR	131.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.36658
PM7_Total_Energy_ev	-5180.56872
PM7_Electronic_Energy_ev	-47149.78216
PM7_Dipole_Debye	3.98335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	484.29
PM7_COSMO_Volue_cubic_ang	551.08
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	3.191256617333144
OPENEYE_Name	~{N}'-(3,5-dimethoxyphenyl)-~{N}-isopropyl-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CCNC(C)C
Canonical_SMILES	COc1cc(OC)cc(c1)N(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)CCNC(C)C
InChI	1/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
InChI_3D	1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,2,1,23,24,4,5,3,6,7,8,9,25,10,13,14,15,16,11,12,17,30,26,27,28,29,31,32,33/E:(1,2)(4,5)(10,11)(21,22)(32,33)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;;s23;s18s19;s8d11;d7;d12s17;s9s20s27;s23s25;s13s14s24;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;4.4465,-2.4979,0;3.4735,.0022,0;5.2563,-1.0976,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;-4.8321,.3535,0;-3.8296,-1.3772,0;6.9217,-1.7367,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-4.3308,-.5119,0;2.6012,.5067,0;5.424,-2.7107,0;2.6038,-1.5046,0;5.9272,-1.8412,0;-3.4655,-.0106,0;-.8653,-1.5069,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;4.0743,-2.8318,0;3.9064,.2523,0;5.3603,-.6085,0;-5.2647,.1028,0;-4.3994,.6041,0;-5.0827,.7861,0;-3.3969,-1.1266,0;-4.2623,-1.6278,0;-3.579,-1.8098,0;6.8695,-1.2395,0;6.974,-2.234,0;7.419,-1.6845,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-4.7635,-.7625,0;-3.4662,.4894,0;
Duplicates	DB12147_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12147_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12147_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12147_p0.sdf