CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14895_p7 (12104)

Formula C₂₆H₂₉N₄O₃

MW 445.54

InChIKey DJXRIQMCROIRCZ-MVAWCVBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.382

PSA 100.83

MR 131.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.07168

PM7_Total_Energy_ev -5209.7342

PM7_Electronic_Energy_ev -45785.88326

PM7_Dipole_Debye 18.24487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.135

PM7_LUMO_Energy_ev -3.266

PM7_COSMO_Area_square_ang 457.99

PM7_COSMO_Volue_cubic_ang 537.89

PM7_Electron_Affinity_ev 3.266

PM7_Ionization_Energy_ev 11.135

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -7.2005

PM7_Electronigativity_ev 7.2005

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 6.58879149193036

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

SMILES c1ccc(cc1)C(C2CCC([NH2+]2)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]([NH2+]1)[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)/p+1/fC26H29N4O3/h28-29H/q+1

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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:12.7469,9.5846,0;13.3367,8.777,0;11.752,9.4834,0;12.9274,7.8589,0;11.3427,8.5653,0;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;11.9284,7.7484,0;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;9.6028,4.152,0;10.5987,4.2573,0;2.6938,.311,0;9.1979,5.0663,0;10.8087,5.2366,0;7.6824,4.1913,0;11.5212,6.835,0;.868,-1.5037,0;9.9386,5.7387,0;1.736,0,0;4.2093,2.186,0;.868,1.5079,0;5.0754,.686,0;12.4346,6.4279,0;12.9505,10.0413,0;13.8339,8.8298,0;11.4589,9.8885,0;13.2223,7.4551,0;10.8453,8.5147,0;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;9.7066,3.6629,0;9.1271,3.9981,0;11.0959,4.2046,0;10.5986,3.7573,0;2.4905,.7678,0;8.9032,5.4702,0;11.2841,5.0816,0;7.4324,4.6243,0;7.9324,3.7583,0;11.0645,7.0386,0;9.5661,6.0723,0;3.7763,2.436,0;12.4866,5.9306,0;10.2319,6.1437,0;

Duplicates DB14895_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p7.sdf

Formula	C₂₆H₂₉N₄O₃
MW	445.54
InChIKey	DJXRIQMCROIRCZ-MVAWCVBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.382
PSA	100.83
MR	131.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.07168
PM7_Total_Energy_ev	-5209.7342
PM7_Electronic_Energy_ev	-45785.88326
PM7_Dipole_Debye	18.24487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.135
PM7_LUMO_Energy_ev	-3.266
PM7_COSMO_Area_square_ang	457.99
PM7_COSMO_Volue_cubic_ang	537.89
PM7_Electron_Affinity_ev	3.266
PM7_Ionization_Energy_ev	11.135
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-7.2005
PM7_Electronigativity_ev	7.2005
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	6.58879149193036
OPENEYE_Name	(6~{S})-~{N}-[4-[[(2~{S},5~{R})-5-[(~{R})-hydroxy(phenyl)methyl]pyrrolidin-1-ium-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6~{H}-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES	c1ccc(cc1)C(C2CCC([NH2+]2)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]([NH2+]1)[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)/p+1/fC26H29N4O3/h28-29H/q+1
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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:12.7469,9.5846,0;13.3367,8.777,0;11.752,9.4834,0;12.9274,7.8589,0;11.3427,8.5653,0;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;11.9284,7.7484,0;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;9.6028,4.152,0;10.5987,4.2573,0;2.6938,.311,0;9.1979,5.0663,0;10.8087,5.2366,0;7.6824,4.1913,0;11.5212,6.835,0;.868,-1.5037,0;9.9386,5.7387,0;1.736,0,0;4.2093,2.186,0;.868,1.5079,0;5.0754,.686,0;12.4346,6.4279,0;12.9505,10.0413,0;13.8339,8.8298,0;11.4589,9.8885,0;13.2223,7.4551,0;10.8453,8.5147,0;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;9.7066,3.6629,0;9.1271,3.9981,0;11.0959,4.2046,0;10.5986,3.7573,0;2.4905,.7678,0;8.9032,5.4702,0;11.2841,5.0816,0;7.4324,4.6243,0;7.9324,3.7583,0;11.0645,7.0386,0;9.5661,6.0723,0;3.7763,2.436,0;12.4866,5.9306,0;10.2319,6.1437,0;
Duplicates	DB14895_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14895_p7.sdf