CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12745_p0 (10534)

Formula C₂₁H₂₇N₇O₃

MW 425.49

InChIKey KGPGFQWBCSZGEL-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.4942

PSA 137.14

MR 119.979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.47138

PM7_Total_Energy_ev -5128.44841

PM7_Electronic_Energy_ev -44534.03706

PM7_Dipole_Debye 5.30751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 442.08

PM7_COSMO_Volue_cubic_ang 509.39

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.26615625

OPENEYE_Name 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3~{S})-3-piperidyl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-yn-2-ol

SMILES C(#CC(C)(C)O)c1c2c(c(cn1)OCC3CCCNC3)n(c(n2)c4c(non4)N)CC

Canonical_SMILES CCn1c(nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(O)(C)C)c1nonc1N

InChI 1/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/f/h22H2

InChI_3D 1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1

AuxInfo 1/1/N:16,17,18,20,11,12,1,2,13,14,3,19,15,4,7,5,8,6,9,10,21,28,27,22,23,24,25,26,30,31,29/E:(2,3)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;s4;d5;d3s6;;s8;s8;;s11;s11;;s12s14;;;;s15;s16;s2s17s18;s3d4;s5d10;d8;d9;s6s10s20;s13s14;s9;s24s25;s21;s7s19;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s27;s28;s28;s30;/rC:.8674,-2.5037,0;.8669,-3.5037,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;4.2858,-.5035,0;4.8756,-1.313,0;3.2858,-.5036,0;-2.8437,3.9968,0;-2.4981,3.0585,0;-2.1984,4.7675,0;-.8682,3.6536,0;-1.5136,2.8829,0;3.3119,2.2131,0;-.1337,-4.5031,0;1.8663,-4.5043,0;.002,2.0079,0;3.0028,1.262,0;.8663,-4.5037,0;0,-1.0058,0;2.6938,-1.3184,0;4.8746,.3047,0;5.8284,-1.0045,0;2.6938,.311,0;-1.2073,4.5998,0;4.3351,-2.9774,0;5.8275,.0001,0;.8657,-5.5037,0;.868,1.5079,0;-.4337,.2487,0;-3.276,3.7456,0;-3.1659,4.3792,0;-2.4981,2.5585,0;-2.9903,2.9707,0;-2.6321,5.0162,0;-2.0296,5.2382,0;-.4344,3.9023,0;-.5472,3.2702,0;-1.685,2.4132,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-.1334,-4.0031,0;-.134,-5.0031,0;-.6337,-4.5029,0;1.866,-5.0043,0;1.8666,-4.0043,0;2.3663,-4.5045,0;.252,2.4409,0;-.248,1.5749,0;3.4784,1.1075,0;2.5273,1.4166,0;-.8863,4.9831,0;4.6697,-3.3489,0;3.846,-3.0814,0;.4326,-5.7535,0;

Duplicates DB12745_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12745_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12745_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12745_p0.sdf

Formula	C₂₁H₂₇N₇O₃
MW	425.49
InChIKey	KGPGFQWBCSZGEL-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.4942
PSA	137.14
MR	119.979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.47138
PM7_Total_Energy_ev	-5128.44841
PM7_Electronic_Energy_ev	-44534.03706
PM7_Dipole_Debye	5.30751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	442.08
PM7_COSMO_Volue_cubic_ang	509.39
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.26615625
OPENEYE_Name	4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3~{S})-3-piperidyl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-yn-2-ol
SMILES	C(#CC(C)(C)O)c1c2c(c(cn1)OCC3CCCNC3)n(c(n2)c4c(non4)N)CC
Canonical_SMILES	CCn1c(nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(O)(C)C)c1nonc1N
InChI	1/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/f/h22H2
InChI_3D	1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
AuxInfo	1/1/N:16,17,18,20,11,12,1,2,13,14,3,19,15,4,7,5,8,6,9,10,21,28,27,22,23,24,25,26,30,31,29/E:(2,3)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;s4;d5;d3s6;;s8;s8;;s11;s11;;s12s14;;;;s15;s16;s2s17s18;s3d4;s5d10;d8;d9;s6s10s20;s13s14;s9;s24s25;s21;s7s19;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s27;s28;s28;s30;/rC:.8674,-2.5037,0;.8669,-3.5037,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;4.2858,-.5035,0;4.8756,-1.313,0;3.2858,-.5036,0;-2.8437,3.9968,0;-2.4981,3.0585,0;-2.1984,4.7675,0;-.8682,3.6536,0;-1.5136,2.8829,0;3.3119,2.2131,0;-.1337,-4.5031,0;1.8663,-4.5043,0;.002,2.0079,0;3.0028,1.262,0;.8663,-4.5037,0;0,-1.0058,0;2.6938,-1.3184,0;4.8746,.3047,0;5.8284,-1.0045,0;2.6938,.311,0;-1.2073,4.5998,0;4.3351,-2.9774,0;5.8275,.0001,0;.8657,-5.5037,0;.868,1.5079,0;-.4337,.2487,0;-3.276,3.7456,0;-3.1659,4.3792,0;-2.4981,2.5585,0;-2.9903,2.9707,0;-2.6321,5.0162,0;-2.0296,5.2382,0;-.4344,3.9023,0;-.5472,3.2702,0;-1.685,2.4132,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-.1334,-4.0031,0;-.134,-5.0031,0;-.6337,-4.5029,0;1.866,-5.0043,0;1.8666,-4.0043,0;2.3663,-4.5045,0;.252,2.4409,0;-.248,1.5749,0;3.4784,1.1075,0;2.5273,1.4166,0;-.8863,4.9831,0;4.6697,-3.3489,0;3.846,-3.0814,0;.4326,-5.7535,0;
Duplicates	DB12745_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12745_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12745_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12745_p0.sdf