CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12141_p0 (9882)

Formula C₂₉H₄₄N₈O₃

MW 552.72

InChIKey GYQYAJJFPNQOOW-WYSJODPONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.56

logP 3.4843

PSA 121.11

MR 168.432

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.00688

PM7_Total_Energy_ev -6530.70653

PM7_Electronic_Energy_ev -68311.08167

PM7_Dipole_Debye 2.83984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.582

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 555.58

PM7_COSMO_Volue_cubic_ang 684.46

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 7.582

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -4.119

PM7_Electronigativity_ev 4.119

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 2.4496334103378574

OPENEYE_Name 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]-5-(tetrahydropyran-4-ylamino)pyrazine-2-carboxamide

SMILES c1cc(cc(c1N2CCC(CC2)N3CCN(CC3)C)OC)Nc4c(nc(c(n4)NC5CCOCC5)CC)C(=O)N

Canonical_SMILES COc1cc(ccc1N1CCC(CC1)N1CCN(CC1)C)Nc1nc(NC2CCOCC2)c(nc1C(=O)N)CC

InChI 1/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)/f/h31-32H,30H2

InChI_3D 1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

AuxInfo 1/1/N:26,27,28,29,2,1,12,13,14,15,16,17,20,21,18,19,22,23,3,25,5,24,8,4,6,7,11,10,9,35,37,36,30,31,34,33,32,38,40,39/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;d7;s8;s7;;;;;s12;s13;;;s18;s19;s14;s15;s12s13;s14s15;;;;s8s26;s7d8;s9d10;s4s16s17;s18s19s24;s20s21s27;s11;s5s9;s10s25;d11;s22s23;s6s28;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s35;s36;s37;/rC:-.005,4.0064,0;-.0065,3.0064,0;-1.7416,3.0039,0;-.8763,4.5077,0;-.8704,2.5026,0;-1.749,4.0091,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.74,7.0219,0;-.005,7.0193,0;2.2644,4.192,0;3.5913,3.0742,0;-1.7415,6.0167,0;-.0065,6.0141,0;1.2381,8.6812,0;-.0902,9.797,0;1.8846,9.4508,0;.5563,10.5666,0;2.912,4.9608,0;4.2389,3.843,0;-.8717,7.5181,0;2.6073,3.2526,0;3.4655,-1.0024,0;2.1901,11.163,0;-3.481,4.0066,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.8748,5.5077,0;.2539,8.8581,0;1.5469,10.3973,0;-.864,-1.5012,0;-.8675,1.5026,0;2.6023,1.5026,0;-1.732,-.0024,0;3.9025,4.7902,0;-2.6157,4.5078,0;.428,4.2564,0;.4269,2.757,0;-2.1735,2.752,0;-1.9094,7.4924,0;-2.2326,6.9363,0;.4874,6.9322,0;.1658,7.4892,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;-2.2336,6.1053,0;-1.9151,5.5478,0;.1657,5.5447,0;.4859,6.1012,0;1.066,8.2118,0;1.6708,8.4306,0;-.4118,10.1799,0;-.5229,9.5465,0;2.205,9.067,0;2.3187,9.6989,0;.7257,11.037,0;.1229,10.816,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;-1.1922,7.902,0;2.1148,3.1662,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;2.5729,10.8414,0;1.8072,11.4846,0;2.5117,11.5458,0;-3.2304,3.5739,0;-3.7317,4.4392,0;-3.9137,3.7559,0;2.3495,-.9339,0;2.8507,-.0685,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates DB12141_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12141_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12141_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12141_p0.sdf

Formula	C₂₉H₄₄N₈O₃
MW	552.72
InChIKey	GYQYAJJFPNQOOW-WYSJODPONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.56
logP	3.4843
PSA	121.11
MR	168.432
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.00688
PM7_Total_Energy_ev	-6530.70653
PM7_Electronic_Energy_ev	-68311.08167
PM7_Dipole_Debye	2.83984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.582
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	555.58
PM7_COSMO_Volue_cubic_ang	684.46
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	7.582
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-4.119
PM7_Electronigativity_ev	4.119
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	2.4496334103378574
OPENEYE_Name	6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]-5-(tetrahydropyran-4-ylamino)pyrazine-2-carboxamide
SMILES	c1cc(cc(c1N2CCC(CC2)N3CCN(CC3)C)OC)Nc4c(nc(c(n4)NC5CCOCC5)CC)C(=O)N
Canonical_SMILES	COc1cc(ccc1N1CCC(CC1)N1CCN(CC1)C)Nc1nc(NC2CCOCC2)c(nc1C(=O)N)CC
InChI	1/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)/f/h31-32H,30H2
InChI_3D	1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
AuxInfo	1/1/N:26,27,28,29,2,1,12,13,14,15,16,17,20,21,18,19,22,23,3,25,5,24,8,4,6,7,11,10,9,35,37,36,30,31,34,33,32,38,40,39/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;d7;s8;s7;;;;;s12;s13;;;s18;s19;s14;s15;s12s13;s14s15;;;;s8s26;s7d8;s9d10;s4s16s17;s18s19s24;s20s21s27;s11;s5s9;s10s25;d11;s22s23;s6s28;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s35;s36;s37;/rC:-.005,4.0064,0;-.0065,3.0064,0;-1.7416,3.0039,0;-.8763,4.5077,0;-.8704,2.5026,0;-1.749,4.0091,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.74,7.0219,0;-.005,7.0193,0;2.2644,4.192,0;3.5913,3.0742,0;-1.7415,6.0167,0;-.0065,6.0141,0;1.2381,8.6812,0;-.0902,9.797,0;1.8846,9.4508,0;.5563,10.5666,0;2.912,4.9608,0;4.2389,3.843,0;-.8717,7.5181,0;2.6073,3.2526,0;3.4655,-1.0024,0;2.1901,11.163,0;-3.481,4.0066,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.8748,5.5077,0;.2539,8.8581,0;1.5469,10.3973,0;-.864,-1.5012,0;-.8675,1.5026,0;2.6023,1.5026,0;-1.732,-.0024,0;3.9025,4.7902,0;-2.6157,4.5078,0;.428,4.2564,0;.4269,2.757,0;-2.1735,2.752,0;-1.9094,7.4924,0;-2.2326,6.9363,0;.4874,6.9322,0;.1658,7.4892,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;-2.2336,6.1053,0;-1.9151,5.5478,0;.1657,5.5447,0;.4859,6.1012,0;1.066,8.2118,0;1.6708,8.4306,0;-.4118,10.1799,0;-.5229,9.5465,0;2.205,9.067,0;2.3187,9.6989,0;.7257,11.037,0;.1229,10.816,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;-1.1922,7.902,0;2.1148,3.1662,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;2.5729,10.8414,0;1.8072,11.4846,0;2.5117,11.5458,0;-3.2304,3.5739,0;-3.7317,4.4392,0;-3.9137,3.7559,0;2.3495,-.9339,0;2.8507,-.0685,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	DB12141_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12141_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12141_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12141_p0.sdf