CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00670_p0 (732)

Formula C₁₉H₂₁N₅O₂

MW 351.41

InChIKey RMHMFHUVIITRHF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.2034

PSA 74.23

MR 108.707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.50298

PM7_Total_Energy_ev -4137.41577

PM7_Electronic_Energy_ev -34303.14033

PM7_Dipole_Debye 2.71886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 355.58

PM7_COSMO_Volue_cubic_ang 416.04

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 2.9715539968754068

OPENEYE_Name 11-[2-(4-methylpiperazin-1-yl)acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)CN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2

InChI 1/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/f/h21H

InChI_3D 1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)

AuxInfo 1/1/N:18,1,2,3,4,6,5,7,14,15,16,17,19,8,10,9,13,11,12,20,21,23,24,22,26,25/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8;;;;s14;s15;;s13;d7s11;s10s12;s9s11s13;s14s15s18;s16s17s19;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;/rC:;-.2102,-.9833,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8122,-2.0582,0;-5.4095,-4.5771,0;-6.2835,-3.0785,0;-4.5413,-4.0707,0;-5.4152,-2.5722,0;-7.1401,-4.5823,0;-3.676,-2.562,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-6.2763,-4.0785,0;-4.5399,-3.0658,0;-1.8947,2.0529,0;-1.944,-2.5544,0;.4759,.1535,0;.1605,-1.3188,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-5.7299,-4.9609,0;-5.0868,-4.959,0;-6.457,-2.6096,0;-6.7753,-3.1684,0;-4.3691,-4.5402,0;-4.0489,-3.9836,0;-5.097,-2.1865,0;-5.739,-2.1912,0;-7.392,-4.1504,0;-6.8882,-5.0142,0;-7.5721,-4.8342,0;-3.4241,-2.9939,0;-3.9279,-2.1301,0;-3.5498,1.6003,0;

Duplicates DB00670_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p0.sdf

Formula	C₁₉H₂₁N₅O₂
MW	351.41
InChIKey	RMHMFHUVIITRHF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.2034
PSA	74.23
MR	108.707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.50298
PM7_Total_Energy_ev	-4137.41577
PM7_Electronic_Energy_ev	-34303.14033
PM7_Dipole_Debye	2.71886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	355.58
PM7_COSMO_Volue_cubic_ang	416.04
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	2.9715539968754068
OPENEYE_Name	11-[2-(4-methylpiperazin-1-yl)acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)CN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
InChI	1/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/f/h21H
InChI_3D	1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
AuxInfo	1/1/N:18,1,2,3,4,6,5,7,14,15,16,17,19,8,10,9,13,11,12,20,21,23,24,22,26,25/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8;;;;s14;s15;;s13;d7s11;s10s12;s9s11s13;s14s15s18;s16s17s19;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;/rC:;-.2102,-.9833,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8122,-2.0582,0;-5.4095,-4.5771,0;-6.2835,-3.0785,0;-4.5413,-4.0707,0;-5.4152,-2.5722,0;-7.1401,-4.5823,0;-3.676,-2.562,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-6.2763,-4.0785,0;-4.5399,-3.0658,0;-1.8947,2.0529,0;-1.944,-2.5544,0;.4759,.1535,0;.1605,-1.3188,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-5.7299,-4.9609,0;-5.0868,-4.959,0;-6.457,-2.6096,0;-6.7753,-3.1684,0;-4.3691,-4.5402,0;-4.0489,-3.9836,0;-5.097,-2.1865,0;-5.739,-2.1912,0;-7.392,-4.1504,0;-6.8882,-5.0142,0;-7.5721,-4.8342,0;-3.4241,-2.9939,0;-3.9279,-2.1301,0;-3.5498,1.6003,0;
Duplicates	DB00670_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p0.sdf