CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16240_p7 (12942)

Formula C₂₅H₄₁N₈O₂

MW 485.65

InChIKey CMVHFGNTABZQJU-WIAYJRBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 1.6241

PSA 121.13

MR 141.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.26397

PM7_Total_Energy_ev -5698.1318

PM7_Electronic_Energy_ev -58491.63261

PM7_Dipole_Debye 26.98192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.801

PM7_LUMO_Energy_ev -3.433

PM7_COSMO_Area_square_ang 497.65

PM7_COSMO_Volue_cubic_ang 628.57

PM7_Electron_Affinity_ev 3.433

PM7_Ionization_Energy_ev 10.801

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.117

PM7_Electronigativity_ev 7.117

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 6.874550624321389

OPENEYE_Name [(1~{R},3~{R},4~{S})-3-acetamido-4-[(3~{S})-3-[(7-~{tert}-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxo-pyrrolidin-1-yl]cyclohexyl]-~{tert}-butyl-ammonium

SMILES c1c(nn2c1ncnc2NC3C(=O)N(CC3)C4CCC(CC4NC(=O)C)[NH2+]C(C)(C)C)C(C)(C)C

Canonical_SMILES CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2n1nc(c2)C(C)(C)C)[NH2+]C(C)(C)C

InChI 1/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/p+1/fC25H41N8O2/h28-30H/q+1

InChI_3D 1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/p+1/t16-,17+,18-,19+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,9,8,10,12,11,1,4,7,15,13,16,14,2,3,5,6,24,25,27,28,32,31,33,26,30,29,35,34/E:(2,3,4)(5,6,7)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s8;;;s10;s5s10;s8;s9s11;s11s14;s7;;;;;;;s2s18s19s20;s21s22s23;d2;s3d4;s4d6;s3s6s26;s5s12s14;s6s13;s7s16;s15s25;d5;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s32;s33;s33;/rC:2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;;-.9495,-3.3133,0;.868,-1.5037,0;-1.2363,-7.8833,0;-2.8094,-4.4325,0;-3.8068,-4.3607,0;.5886,-3.8143,0;-3.9363,-6.091,0;.0007,-4.6251,0;.0011,-3.0032,0;-2.3732,-5.3381,0;-4.3725,-5.1854,0;-2.9345,-6.172,0;-.324,-8.2928,0;5.0357,.4965,0;5.0359,-1.5035,0;6.0358,-.5034,0;-7.4193,-7.3716,0;-7.1898,-5.9762,0;-6.0238,-7.6011,0;5.0358,-.5035,0;-6.6068,-6.7886,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.9544,-4.3137,0;.8674,-2.5037,0;-1.3379,-6.8885,0;-5.7944,-6.2056,0;-1.7574,-2.7241,0;-2.0471,-8.4687,0;2.8483,.7865,0;-.4337,.2487,0;-2.8602,-3.9351,0;-2.3282,-4.2966,0;-4.2624,-4.1547,0;-3.684,-3.8761,0;.9603,-4.1488,0;.9604,-3.48,0;-3.8885,-6.5887,0;-4.4179,-6.2255,0;-.2028,-5.0818,0;.4338,-4.875,0;-.2024,-2.5465,0;-2.0139,-5.6858,0;-4.7298,-4.8356,0;-3.0588,-6.6563,0;-.5287,-8.7489,0;-.1193,-7.8366,0;.1322,-8.4975,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0359,-2.0035,0;6.0358,-.0034,0;6.0358,-1.0034,0;6.5358,-.5034,0;-7.1278,-7.7779,0;-7.7108,-6.9654,0;-7.8255,-7.6631,0;-7.5961,-6.2677,0;-6.7836,-5.6847,0;-7.4813,-5.5699,0;-5.6176,-7.3096,0;-6.4301,-7.8926,0;-5.7323,-8.0073,0;1.3003,-2.7539,0;-.9325,-6.5958,0;-6.0859,-5.7994,0;-5.5029,-6.6119,0;

Duplicates DB16240_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p7.sdf

Formula	C₂₅H₄₁N₈O₂
MW	485.65
InChIKey	CMVHFGNTABZQJU-WIAYJRBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	1.6241
PSA	121.13
MR	141.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.26397
PM7_Total_Energy_ev	-5698.1318
PM7_Electronic_Energy_ev	-58491.63261
PM7_Dipole_Debye	26.98192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.801
PM7_LUMO_Energy_ev	-3.433
PM7_COSMO_Area_square_ang	497.65
PM7_COSMO_Volue_cubic_ang	628.57
PM7_Electron_Affinity_ev	3.433
PM7_Ionization_Energy_ev	10.801
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.117
PM7_Electronigativity_ev	7.117
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	6.874550624321389
OPENEYE_Name	[(1~{R},3~{R},4~{S})-3-acetamido-4-[(3~{S})-3-[(7-~{tert}-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxo-pyrrolidin-1-yl]cyclohexyl]-~{tert}-butyl-ammonium
SMILES	c1c(nn2c1ncnc2NC3C(=O)N(CC3)C4CCC(CC4NC(=O)C)[NH2+]C(C)(C)C)C(C)(C)C
Canonical_SMILES	CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2n1nc(c2)C(C)(C)C)[NH2+]C(C)(C)C
InChI	1/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/p+1/fC25H41N8O2/h28-30H/q+1
InChI_3D	1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/p+1/t16-,17+,18-,19+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,9,8,10,12,11,1,4,7,15,13,16,14,2,3,5,6,24,25,27,28,32,31,33,26,30,29,35,34/E:(2,3,4)(5,6,7)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s8;;;s10;s5s10;s8;s9s11;s11s14;s7;;;;;;;s2s18s19s20;s21s22s23;d2;s3d4;s4d6;s3s6s26;s5s12s14;s6s13;s7s16;s15s25;d5;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s32;s33;s33;/rC:2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;;-.9495,-3.3133,0;.868,-1.5037,0;-1.2363,-7.8833,0;-2.8094,-4.4325,0;-3.8068,-4.3607,0;.5886,-3.8143,0;-3.9363,-6.091,0;.0007,-4.6251,0;.0011,-3.0032,0;-2.3732,-5.3381,0;-4.3725,-5.1854,0;-2.9345,-6.172,0;-.324,-8.2928,0;5.0357,.4965,0;5.0359,-1.5035,0;6.0358,-.5034,0;-7.4193,-7.3716,0;-7.1898,-5.9762,0;-6.0238,-7.6011,0;5.0358,-.5035,0;-6.6068,-6.7886,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.9544,-4.3137,0;.8674,-2.5037,0;-1.3379,-6.8885,0;-5.7944,-6.2056,0;-1.7574,-2.7241,0;-2.0471,-8.4687,0;2.8483,.7865,0;-.4337,.2487,0;-2.8602,-3.9351,0;-2.3282,-4.2966,0;-4.2624,-4.1547,0;-3.684,-3.8761,0;.9603,-4.1488,0;.9604,-3.48,0;-3.8885,-6.5887,0;-4.4179,-6.2255,0;-.2028,-5.0818,0;.4338,-4.875,0;-.2024,-2.5465,0;-2.0139,-5.6858,0;-4.7298,-4.8356,0;-3.0588,-6.6563,0;-.5287,-8.7489,0;-.1193,-7.8366,0;.1322,-8.4975,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0359,-2.0035,0;6.0358,-.0034,0;6.0358,-1.0034,0;6.5358,-.5034,0;-7.1278,-7.7779,0;-7.7108,-6.9654,0;-7.8255,-7.6631,0;-7.5961,-6.2677,0;-6.7836,-5.6847,0;-7.4813,-5.5699,0;-5.6176,-7.3096,0;-6.4301,-7.8926,0;-5.7323,-8.0073,0;1.3003,-2.7539,0;-.9325,-6.5958,0;-6.0859,-5.7994,0;-5.5029,-6.6119,0;
Duplicates	DB16240_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p7.sdf