CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16240_p0 (12941)

Formula C₂₅H₄₀N₈O₂

MW 484.64

InChIKey CMVHFGNTABZQJU-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.0412

PSA 116.55

MR 140.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.44244

PM7_Total_Energy_ev -5690.93285

PM7_Electronic_Energy_ev -58573.21462

PM7_Dipole_Debye 4.60748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 496.35

PM7_COSMO_Volue_cubic_ang 622.17

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.7545862641201815

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

SMILES c1c(nn2c1ncnc2NC3C(=O)N(CC3)C4CCC(CC4NC(=O)C)NC(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)NC(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)/f/h28-29H

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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;;-1.5992,-3.688,0;.868,-1.5037,0;-5.0811,-3.8328,0;-2.3006,-6.4118,0;-2.5463,-7.3811,0;-.0611,-4.1889,0;-4.2294,-6.9596,0;-.649,-4.9998,0;-.6486,-3.3778,0;-3.0229,-5.7128,0;-3.507,-7.6586,0;-3.991,-5.9831,0;-5.8919,-4.4181,0;5.0357,.4965,0;5.0359,-1.5035,0;6.0358,-.5034,0;-4.7139,-10.6762,0;-3.8238,-9.5772,0;-5.8129,-9.7862,0;5.0358,-.5035,0;-4.8184,-9.6817,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-1.6041,-4.6883,0;.8674,-2.5037,0;-4.1688,-4.2422,0;-4.9228,-8.6872,0;-2.4072,-3.0987,0;-5.1827,-2.8379,0;2.8483,.7865,0;-.4337,.2487,0;-1.8444,-6.6165,0;-2.0201,-5.9978,0;-2.494,-7.8784,0;-2.0476,-7.417,0;.3105,-4.5234,0;.3107,-3.8546,0;-4.6868,-6.7576,0;-4.5086,-7.3744,0;-.8526,-5.4565,0;-.2159,-5.2497,0;-.8521,-2.9211,0;-3.2399,-5.2623,0;-3.2874,-8.1078,0;-4.4898,-5.9488,0;-6.1846,-4.0128,0;-5.5992,-4.8235,0;-6.2973,-4.7108,0;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;-5.2111,-10.7285,0;-4.2166,-10.624,0;-4.6616,-11.1735,0;-3.7716,-10.0745,0;-3.8761,-9.08,0;-3.3266,-9.525,0;-5.8651,-9.2889,0;-5.7606,-10.2835,0;-6.3101,-9.8385,0;1.3003,-2.7539,0;-3.7634,-3.9495,0;-5.3796,-8.4838,0;

Duplicates DB16240_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p0.sdf

Formula	C₂₅H₄₀N₈O₂
MW	484.64
InChIKey	CMVHFGNTABZQJU-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.0412
PSA	116.55
MR	140.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.44244
PM7_Total_Energy_ev	-5690.93285
PM7_Electronic_Energy_ev	-58573.21462
PM7_Dipole_Debye	4.60748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	496.35
PM7_COSMO_Volue_cubic_ang	622.17
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.7545862641201815
OPENEYE_Name	~{N}-[(1~{R},2~{S},5~{R})-5-(~{tert}-butylamino)-2-[(3~{S})-3-[(7-~{tert}-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxo-pyrrolidin-1-yl]cyclohexyl]acetamide
SMILES	c1c(nn2c1ncnc2NC3C(=O)N(CC3)C4CCC(CC4NC(=O)C)NC(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)NC(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)/f/h28-29H
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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;;-1.5992,-3.688,0;.868,-1.5037,0;-5.0811,-3.8328,0;-2.3006,-6.4118,0;-2.5463,-7.3811,0;-.0611,-4.1889,0;-4.2294,-6.9596,0;-.649,-4.9998,0;-.6486,-3.3778,0;-3.0229,-5.7128,0;-3.507,-7.6586,0;-3.991,-5.9831,0;-5.8919,-4.4181,0;5.0357,.4965,0;5.0359,-1.5035,0;6.0358,-.5034,0;-4.7139,-10.6762,0;-3.8238,-9.5772,0;-5.8129,-9.7862,0;5.0358,-.5035,0;-4.8184,-9.6817,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-1.6041,-4.6883,0;.8674,-2.5037,0;-4.1688,-4.2422,0;-4.9228,-8.6872,0;-2.4072,-3.0987,0;-5.1827,-2.8379,0;2.8483,.7865,0;-.4337,.2487,0;-1.8444,-6.6165,0;-2.0201,-5.9978,0;-2.494,-7.8784,0;-2.0476,-7.417,0;.3105,-4.5234,0;.3107,-3.8546,0;-4.6868,-6.7576,0;-4.5086,-7.3744,0;-.8526,-5.4565,0;-.2159,-5.2497,0;-.8521,-2.9211,0;-3.2399,-5.2623,0;-3.2874,-8.1078,0;-4.4898,-5.9488,0;-6.1846,-4.0128,0;-5.5992,-4.8235,0;-6.2973,-4.7108,0;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;-5.2111,-10.7285,0;-4.2166,-10.624,0;-4.6616,-11.1735,0;-3.7716,-10.0745,0;-3.8761,-9.08,0;-3.3266,-9.525,0;-5.8651,-9.2889,0;-5.7606,-10.2835,0;-6.3101,-9.8385,0;1.3003,-2.7539,0;-3.7634,-3.9495,0;-5.3796,-8.4838,0;
Duplicates	DB16240_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16240_p0.sdf