CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15205_p0 (12306)

Formula C₂₈H₃₅N₅O₄

MW 505.62

InChIKey KVLLHLWBPNCVNR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.38

logP 2.1173

PSA 117.33

MR 151.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.9005

PM7_Total_Energy_ev -6022.87238

PM7_Electronic_Energy_ev -60945.28814

PM7_Dipole_Debye 4.42194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 497.98

PM7_COSMO_Volue_cubic_ang 618.76

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 2.4718469291947422

OPENEYE_Name ~{N}-[(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]-2-amino-2-methyl-propanamide

SMILES c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccccc4)NC(=O)C(C)(C)N

Canonical_SMILES O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C(N)(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)/f/h30H

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.2478,5.7386,0;-6.9284,-2.0196,0;3.0568,5.1507,0;1.3319,5.3373,0;-6.0624,-2.5196,0;-6.9342,-1.0196,0;2.9487,4.1513,0;1.2238,4.3379,0;-5.1933,-2.0145,0;-6.0652,-.5144,0;2.0317,3.7399,0;-5.1903,-1.0093,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.2346,1.8624,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-2.8725,3.2295,0;-4.6016,2.2245,0;4.2858,.5023,0;1.9242,2.7457,0;-4.3257,-.5068,0;-2.5966,.4982,0;-1.732,1.0008,0;-3.7371,2.727,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-4.2396,3.5915,0;-2.2346,1.8653,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.732,.9949,0;-3.4612,-.0043,0;2.3016,6.2357,0;-7.3607,-2.2708,0;3.5139,5.3534,0;.9287,5.633,0;-6.0616,-3.0196,0;-7.3683,-.7715,0;3.3532,3.8574,0;.7658,4.1372,0;-4.7603,-2.2645,0;-6.0681,-.0144,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.6213,2.7972,0;-3.1238,3.6618,0;-2.4402,3.4808,0;-4.8529,2.6567,0;-4.3504,1.7922,0;-5.0339,1.9732,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-4.0745,-.9391,0;-4.577,-.0745,0;-2.8479,.9305,0;-2.3454,.066,0;-1.4808,.5685,0;-3.9909,4.0253,0;-4.7396,3.5901,0;-1.9858,2.2991,0;

Duplicates DB15205_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p0.sdf

Formula	C₂₈H₃₅N₅O₄
MW	505.62
InChIKey	KVLLHLWBPNCVNR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.38
logP	2.1173
PSA	117.33
MR	151.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.9005
PM7_Total_Energy_ev	-6022.87238
PM7_Electronic_Energy_ev	-60945.28814
PM7_Dipole_Debye	4.42194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	497.98
PM7_COSMO_Volue_cubic_ang	618.76
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	2.4718469291947422
OPENEYE_Name	~{N}-[(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]-2-amino-2-methyl-propanamide
SMILES	c1ccc(cc1)CC23C(=NN(C2=O)C)CCN(C3)C(=O)C(COCc4ccccc4)NC(=O)C(C)(C)N
Canonical_SMILES	O=C(N1CCC2=NN(C(=O)[C@@]2(C1)Cc1ccccc1)C)[C@H](NC(=O)C(N)(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)/f/h30H
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.2478,5.7386,0;-6.9284,-2.0196,0;3.0568,5.1507,0;1.3319,5.3373,0;-6.0624,-2.5196,0;-6.9342,-1.0196,0;2.9487,4.1513,0;1.2238,4.3379,0;-5.1933,-2.0145,0;-6.0652,-.5144,0;2.0317,3.7399,0;-5.1903,-1.0093,0;1.736,-.0013,0;2.6938,1.3168,0;-.8675,1.5033,0;-3.2346,1.8624,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;-2.8725,3.2295,0;-4.6016,2.2245,0;4.2858,.5023,0;1.9242,2.7457,0;-4.3257,-.5068,0;-2.5966,.4982,0;-1.732,1.0008,0;-3.7371,2.727,0;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;-4.2396,3.5915,0;-2.2346,1.8653,0;3.0028,2.2678,0;-.8704,2.5033,0;-3.732,.9949,0;-3.4612,-.0043,0;2.3016,6.2357,0;-7.3607,-2.2708,0;3.5139,5.3534,0;.9287,5.633,0;-6.0616,-3.0196,0;-7.3683,-.7715,0;3.3532,3.8574,0;.7658,4.1372,0;-4.7603,-2.2645,0;-6.0681,-.0144,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.6213,2.7972,0;-3.1238,3.6618,0;-2.4402,3.4808,0;-4.8529,2.6567,0;-4.3504,1.7922,0;-5.0339,1.9732,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;2.4213,2.6919,0;1.4271,2.7994,0;-4.0745,-.9391,0;-4.577,-.0745,0;-2.8479,.9305,0;-2.3454,.066,0;-1.4808,.5685,0;-3.9909,4.0253,0;-4.7396,3.5901,0;-1.9858,2.2991,0;
Duplicates	DB15205_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15205_p0.sdf