CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16846_p0 (13140)

Formula C₂₇H₂₇N₇O₂S

MW 513.62

InChIKey XGPBJCHFROADCK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 3.6265

PSA 123.97

MR 153.457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.26476

PM7_Total_Energy_ev -5750.56939

PM7_Electronic_Energy_ev -54945.01755

PM7_Dipole_Debye 8.51294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 490.86

PM7_COSMO_Volue_cubic_ang 588.48

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 2.918854678515421

OPENEYE_Name 2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

SMILES c1ccc2c(c1)n3c4c(ccc(n4)N5CCCN(CC5)C)c(=O)c(c3s2)C(=O)NCc6cnc(cn6)C

Canonical_SMILES CN1CCCN(CC1)c1ccc2c(n1)n1c(c(c2=O)C(=O)NCc2cnc(cn2)C)sc2c1cccc2

InChI 1/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)/f/h30H

InChI_3D 1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)

AuxInfo 1/1/N:25,26,1,2,20,4,5,3,6,22,21,24,23,7,8,27,12,13,9,10,11,14,17,16,15,19,18,28,29,34,30,33,32,31,35,36,37/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;d5s10;d7;s8;s6;d9;s9;s16;d17;s17;;s20;s20;;s23;s12;;s13;d8s12;s7d13;d14s15;s10s15s18;s14s21s23;s22s24s26;s19s27;d16;d19;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;.0036,-1.0051,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;;1.6356,-4.6738,0;.6294,-6.408,0;-.8634,-1.5098,0;-4.3639,-1.5167,0;-4.367,-2.5302,0;2.1349,-5.5461,0;.13,-5.5357,0;-.8777,.4983,0;-1.7352,-1.0093,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;-1.7349,-4.0343,0;-2.0225,2.9059,0;-1.789,1.9264,0;-1.4078,3.6985,0;.018,1.9431,0;.2323,2.9264,0;3.1349,-5.5511,0;.0206,4.6098,0;-.87,-5.535,0;1.6294,-6.4089,0;.6306,-4.6643,0;-1.741,-.0093,0;-2.6076,-1.5144,0;-.8853,1.4983,0;-.4047,3.7048,0;-.8692,-4.535,0;.0114,-3.0257,0;-2.6013,-4.5336,0;-3.4873,-3.0381,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;.4375,-1.2535,0;-5.2377,-.5093,0;-5.2394,-3.5345,0;.4317,.2523,0;1.8884,-4.2425,0;.3784,-6.8404,0;-2.4706,2.684,0;-2.339,3.2929,0;-1.8966,1.4382,0;-2.289,1.9222,0;-1.8606,3.9104,0;-1.3007,4.1869,0;.518,1.9479,0;.1337,1.4567,0;.5394,3.3209,0;.6851,2.7143,0;3.1324,-6.0511,0;3.1374,-5.0511,0;3.6349,-5.5536,0;-.4319,4.8225,0;.2333,5.0623,0;.4732,4.3971,0;-1.37,-5.5346,0;-.8704,-6.035,0;-.436,-4.2853,0;

Duplicates DB16846_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16846_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16846_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16846_p0.sdf

Formula	C₂₇H₂₇N₇O₂S
MW	513.62
InChIKey	XGPBJCHFROADCK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	3.6265
PSA	123.97
MR	153.457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.26476
PM7_Total_Energy_ev	-5750.56939
PM7_Electronic_Energy_ev	-54945.01755
PM7_Dipole_Debye	8.51294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	490.86
PM7_COSMO_Volue_cubic_ang	588.48
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	2.918854678515421
OPENEYE_Name	2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILES	c1ccc2c(c1)n3c4c(ccc(n4)N5CCCN(CC5)C)c(=O)c(c3s2)C(=O)NCc6cnc(cn6)C
Canonical_SMILES	CN1CCCN(CC1)c1ccc2c(n1)n1c(c(c2=O)C(=O)NCc2cnc(cn2)C)sc2c1cccc2
InChI	1/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)/f/h30H
InChI_3D	1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)
AuxInfo	1/1/N:25,26,1,2,20,4,5,3,6,22,21,24,23,7,8,27,12,13,9,10,11,14,17,16,15,19,18,28,29,34,30,33,32,31,35,36,37/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;d5s10;d7;s8;s6;d9;s9;s16;d17;s17;;s20;s20;;s23;s12;;s13;d8s12;s7d13;d14s15;s10s15s18;s14s21s23;s22s24s26;s19s27;d16;d19;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;.0036,-1.0051,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;;1.6356,-4.6738,0;.6294,-6.408,0;-.8634,-1.5098,0;-4.3639,-1.5167,0;-4.367,-2.5302,0;2.1349,-5.5461,0;.13,-5.5357,0;-.8777,.4983,0;-1.7352,-1.0093,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;-1.7349,-4.0343,0;-2.0225,2.9059,0;-1.789,1.9264,0;-1.4078,3.6985,0;.018,1.9431,0;.2323,2.9264,0;3.1349,-5.5511,0;.0206,4.6098,0;-.87,-5.535,0;1.6294,-6.4089,0;.6306,-4.6643,0;-1.741,-.0093,0;-2.6076,-1.5144,0;-.8853,1.4983,0;-.4047,3.7048,0;-.8692,-4.535,0;.0114,-3.0257,0;-2.6013,-4.5336,0;-3.4873,-3.0381,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;.4375,-1.2535,0;-5.2377,-.5093,0;-5.2394,-3.5345,0;.4317,.2523,0;1.8884,-4.2425,0;.3784,-6.8404,0;-2.4706,2.684,0;-2.339,3.2929,0;-1.8966,1.4382,0;-2.289,1.9222,0;-1.8606,3.9104,0;-1.3007,4.1869,0;.518,1.9479,0;.1337,1.4567,0;.5394,3.3209,0;.6851,2.7143,0;3.1324,-6.0511,0;3.1374,-5.0511,0;3.6349,-5.5536,0;-.4319,4.8225,0;.2333,5.0623,0;.4732,4.3971,0;-1.37,-5.5346,0;-.8704,-6.035,0;-.436,-4.2853,0;
Duplicates	DB16846_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16846_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16846_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16846_p0.sdf