CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15205_p7 (12307)

Formula C₂₈H₃₆N₅O₄

MW 506.62

InChIKey KVLLHLWBPNCVNR-NKTMDSGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.38

logP 0.7002

PSA 118.95

MR 152.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.65768

PM7_Total_Energy_ev -6030.27418

PM7_Electronic_Energy_ev -61410.86167

PM7_Dipole_Debye 23.34577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -3.392

PM7_COSMO_Area_square_ang 505.54

PM7_COSMO_Volue_cubic_ang 629.5

PM7_Electron_Affinity_ev 3.392

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -7.1715

PM7_Electronigativity_ev 7.1715

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 6.803864565418706

OPENEYE_Name [2-[[(1~{R})-2-[(3~{a}~{R})-3~{a}-benzyl-2-methyl-3-oxo-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-1-(benzyloxymethyl)-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccccc4)NC(=O)C(C)(C)[NH3+]

Canonical_SMILES O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C([NH3+])(C)C)COCc1ccccc1

InChI 1/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/p+1/fC28H36N5O4/h29-30H/q+1

InChI_3D 1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/p+1/t22-,28-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,17,18,24,25,26,19,11,12,27,13,15,16,14,28,20,32,33,29,30,31,35,36,34,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s17;;s13s14s19;;;;s11s20;s12;;s15s26;s16s21s22;d13;s14s23s29;s15s18s19;s28;s16s27;d14;d15;d16;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s32;/rC:2.2478,5.7386,0;-4.7524,6.1971,0;3.0568,5.1507,0;1.3319,5.3373,0;-5.2524,5.3311,0;-3.7524,6.203,0;2.9487,4.1513,0;1.2238,4.3379,0;-4.7473,4.462,0;-3.2472,5.3339,0;2.0317,3.7399,0;-3.7421,4.459,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.4641,.9957,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-4.8312,1.3578,0;-5.1932,-.0093,0;4.2858,.5023,0;1.9242,2.7457,0;-3.2396,3.5945,0;-2.2346,1.8653,0;-1.732,1.0008,0;-4.3287,.4932,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-3.8261,-.3714,0;-2.5966,.4982,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.467,1.9957,0;-2.7371,2.7299,0;2.3016,6.2357,0;-5.0036,6.6294,0;3.5139,5.3534,0;.9287,5.633,0;-5.7524,5.3304,0;-3.5043,6.6371,0;3.3532,3.8574,0;.7658,4.1372,0;-4.9973,4.029,0;-2.7472,5.3368,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-5.2635,1.1065,0;-4.3989,1.609,0;-5.0824,1.79,0;-4.942,-.4416,0;-5.4445,.423,0;-5.6255,-.2606,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-3.6719,3.3432,0;-2.8073,3.8457,0;-1.8023,2.1166,0;-2.6668,1.6141,0;-1.4808,.5685,0;-3.3939,-.1201,0;-4.2584,-.6226,0;-2.5952,-.0018,0;-3.5749,-.8037,0;

Duplicates DB15205_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p7.sdf

Formula	C₂₈H₃₆N₅O₄
MW	506.62
InChIKey	KVLLHLWBPNCVNR-NKTMDSGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.38
logP	0.7002
PSA	118.95
MR	152.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.65768
PM7_Total_Energy_ev	-6030.27418
PM7_Electronic_Energy_ev	-61410.86167
PM7_Dipole_Debye	23.34577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-3.392
PM7_COSMO_Area_square_ang	505.54
PM7_COSMO_Volue_cubic_ang	629.5
PM7_Electron_Affinity_ev	3.392
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-7.1715
PM7_Electronigativity_ev	7.1715
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	6.803864565418706
OPENEYE_Name	[2-[[(1~{R})-2-[(3~{a}~{R})-3~{a}-benzyl-2-methyl-3-oxo-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-1-(benzyloxymethyl)-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccccc4)NC(=O)C(C)(C)[NH3+]
Canonical_SMILES	O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C([NH3+])(C)C)COCc1ccccc1
InChI	1/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/p+1/fC28H36N5O4/h29-30H/q+1
InChI_3D	1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/p+1/t22-,28-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,17,18,24,25,26,19,11,12,27,13,15,16,14,28,20,32,33,29,30,31,35,36,34,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s17;;s13s14s19;;;;s11s20;s12;;s15s26;s16s21s22;d13;s14s23s29;s15s18s19;s28;s16s27;d14;d15;d16;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s32;/rC:2.2478,5.7386,0;-4.7524,6.1971,0;3.0568,5.1507,0;1.3319,5.3373,0;-5.2524,5.3311,0;-3.7524,6.203,0;2.9487,4.1513,0;1.2238,4.3379,0;-4.7473,4.462,0;-3.2472,5.3339,0;2.0317,3.7399,0;-3.7421,4.459,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.4641,.9957,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-4.8312,1.3578,0;-5.1932,-.0093,0;4.2858,.5023,0;1.9242,2.7457,0;-3.2396,3.5945,0;-2.2346,1.8653,0;-1.732,1.0008,0;-4.3287,.4932,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-3.8261,-.3714,0;-2.5966,.4982,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.467,1.9957,0;-2.7371,2.7299,0;2.3016,6.2357,0;-5.0036,6.6294,0;3.5139,5.3534,0;.9287,5.633,0;-5.7524,5.3304,0;-3.5043,6.6371,0;3.3532,3.8574,0;.7658,4.1372,0;-4.9973,4.029,0;-2.7472,5.3368,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-5.2635,1.1065,0;-4.3989,1.609,0;-5.0824,1.79,0;-4.942,-.4416,0;-5.4445,.423,0;-5.6255,-.2606,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-3.6719,3.3432,0;-2.8073,3.8457,0;-1.8023,2.1166,0;-2.6668,1.6141,0;-1.4808,.5685,0;-3.3939,-.1201,0;-4.2584,-.6226,0;-2.5952,-.0018,0;-3.5749,-.8037,0;
Duplicates	DB15205_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p7.sdf