CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14895_p0 (12103)

Formula C₂₆H₂₈N₄O₃

MW 444.53

InChIKey DJXRIQMCROIRCZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.1678

PSA 96.25

MR 130.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.35195

PM7_Total_Energy_ev -5202.0178

PM7_Electronic_Energy_ev -44924.77925

PM7_Dipole_Debye 4.80954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 460.55

PM7_COSMO_Volue_cubic_ang 533.7

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.0109303153611395

OPENEYE_Name (6~{S})-~{N}-[4-[[(2~{S},5~{R})-5-[(~{R})-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6~{H}-pyrrolo[1,2-a]pyrimidine-6-carboxamide

SMILES c1ccc(cc1)C(C2CCC(N2)Cc3ccc(cc3)NC(=O)C4CCc5n4c(=O)ccn5)O

Canonical_SMILES O=C([C@@H]1CCc2n1c(=O)ccn2)Nc1ccc(cc1)C[C@@H]1CC[C@@H](N1)[C@@H](c1ccccc1)O

InChI 1/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/f/h29H

InChI_3D 1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,20,21,19,18,13,14,25,10,11,12,23,24,22,16,15,26,17,27,28,30,29,31,33,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;;;s16;s18;;s20;s17s19;s20;s21;s10s23;s11s24;s14d16;s23s24;s15s16s22;s12s17;d15;d17;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s28;s30;s33;/rC:5.0834,9.0765,0;5.9493,9.5769,0;5.0781,8.0765,0;6.8186,9.0721,0;5.9474,7.5717,0;6.8193,2.6912,0;5.9518,4.1938,0;5.9488,2.1886,0;5.0812,3.6912,0;6.8164,3.6913,0;6.822,8.067,0;5.0753,2.686,0;;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;4.2093,1.186,0;2.6938,-1.3184,0;3.2858,-.5036,0;10.1501,5.3715,0;10.1515,6.373,0;2.6938,.311,0;9.1979,5.0663,0;9.2002,6.6861,0;7.6824,4.1913,0;7.6868,7.5649,0;.868,-1.5037,0;8.6082,5.8745,0;1.736,0,0;4.2093,2.186,0;.868,1.5079,0;5.0754,.686,0;8.1889,8.4296,0;4.6511,9.3276,0;5.9498,10.0769,0;4.6441,7.8282,0;7.2515,9.3223,0;5.9446,7.0717,0;7.2527,2.4419,0;5.9525,4.6938,0;5.9503,1.6886,0;4.649,3.9424,0;-.4337,.2487,0;-.4327,-1.2564,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;10.6475,5.4226,0;10.2526,4.8821,0;10.257,6.8617,0;10.6487,6.3196,0;2.4905,.7678,0;9.4004,4.6091,0;9.405,7.1423,0;7.4324,4.6243,0;7.9324,3.7583,0;7.4357,7.1325,0;8.1082,5.8744,0;3.7763,2.436,0;8.6889,8.4284,0;

Duplicates DB14895_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p0.sdf

Formula	C₂₆H₂₈N₄O₃
MW	444.53
InChIKey	DJXRIQMCROIRCZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.1678
PSA	96.25
MR	130.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.35195
PM7_Total_Energy_ev	-5202.0178
PM7_Electronic_Energy_ev	-44924.77925
PM7_Dipole_Debye	4.80954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	460.55
PM7_COSMO_Volue_cubic_ang	533.7
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.0109303153611395
OPENEYE_Name	(6~{S})-~{N}-[4-[[(2~{S},5~{R})-5-[(~{R})-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6~{H}-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES	c1ccc(cc1)C(C2CCC(N2)Cc3ccc(cc3)NC(=O)C4CCc5n4c(=O)ccn5)O
Canonical_SMILES	O=C([C@@H]1CCc2n1c(=O)ccn2)Nc1ccc(cc1)C[C@@H]1CC[C@@H](N1)[C@@H](c1ccccc1)O
InChI	1/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/f/h29H
InChI_3D	1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,20,21,19,18,13,14,25,10,11,12,23,24,22,16,15,26,17,27,28,30,29,31,33,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;;;s16;s18;;s20;s17s19;s20;s21;s10s23;s11s24;s14d16;s23s24;s15s16s22;s12s17;d15;d17;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s28;s30;s33;/rC:5.0834,9.0765,0;5.9493,9.5769,0;5.0781,8.0765,0;6.8186,9.0721,0;5.9474,7.5717,0;6.8193,2.6912,0;5.9518,4.1938,0;5.9488,2.1886,0;5.0812,3.6912,0;6.8164,3.6913,0;6.822,8.067,0;5.0753,2.686,0;;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;4.2093,1.186,0;2.6938,-1.3184,0;3.2858,-.5036,0;10.1501,5.3715,0;10.1515,6.373,0;2.6938,.311,0;9.1979,5.0663,0;9.2002,6.6861,0;7.6824,4.1913,0;7.6868,7.5649,0;.868,-1.5037,0;8.6082,5.8745,0;1.736,0,0;4.2093,2.186,0;.868,1.5079,0;5.0754,.686,0;8.1889,8.4296,0;4.6511,9.3276,0;5.9498,10.0769,0;4.6441,7.8282,0;7.2515,9.3223,0;5.9446,7.0717,0;7.2527,2.4419,0;5.9525,4.6938,0;5.9503,1.6886,0;4.649,3.9424,0;-.4337,.2487,0;-.4327,-1.2564,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;10.6475,5.4226,0;10.2526,4.8821,0;10.257,6.8617,0;10.6487,6.3196,0;2.4905,.7678,0;9.4004,4.6091,0;9.405,7.1423,0;7.4324,4.6243,0;7.9324,3.7583,0;7.4357,7.1325,0;8.1082,5.8744,0;3.7763,2.436,0;8.6889,8.4284,0;
Duplicates	DB14895_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p0.sdf