CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07602_p7 (7073)

Formula C₂₀H₂₁N₅O₃S

MW 411.48

InChIKey NLVZTRZPMRTVRC-YZXVHXDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 2.2763

PSA 157.15

MR 115.95

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.97807

PM7_Total_Energy_ev -4732.40278

PM7_Electronic_Energy_ev -36072.60594

PM7_Dipole_Debye 9.03248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 428.74

PM7_COSMO_Volue_cubic_ang 469.03

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 3.549805438891222

OPENEYE_Name (2~{R})-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxo-propyl]sulfanyl-2-azaniumyl-propanoate

SMILES c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(Nc1ccc2c(c1)c(ncn2)Nc1ccccc1)CCSC[C@@H](C(=O)O)[NH3+]

InChI 1/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/f/h21,24-25H

InChI_3D 1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,7,4,17,18,8,19,9,12,13,10,20,11,15,14,16,23,21,22,25,24,26,27,28,29/E:(2,3)(4,5)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+NNOOO-SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;s10;;;s15;s17;;s16s19;d9s11;s9d14;s20;s12s14;s13s15;d15;d16;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s25;s23;/rC:5.2107,-3.0043,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-.8638,-1.5013,0;-5.6916,-3.1423,0;-1.7291,-2.0025,0;-2.5944,-2.5038,0;-4.325,-3.5063,0;-5.1903,-4.0076,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0556,-4.5089,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-5.1928,-2.2756,0;-6.6916,-3.1438,0;-3.4597,-3.0051,0;5.6437,-3.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-2.3438,-2.9364,0;-2.845,-2.0712,0;-4.5756,-3.0737,0;-4.0744,-3.939,0;-4.9397,-4.4402,0;-5.805,-4.9415,0;-6.3062,-4.0762,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-6.4882,-4.7595,0;

Duplicates DB07602_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p7.sdf

Formula	C₂₀H₂₁N₅O₃S
MW	411.48
InChIKey	NLVZTRZPMRTVRC-YZXVHXDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	2.2763
PSA	157.15
MR	115.95
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.97807
PM7_Total_Energy_ev	-4732.40278
PM7_Electronic_Energy_ev	-36072.60594
PM7_Dipole_Debye	9.03248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	428.74
PM7_COSMO_Volue_cubic_ang	469.03
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	3.549805438891222
OPENEYE_Name	(2~{R})-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxo-propyl]sulfanyl-2-azaniumyl-propanoate
SMILES	c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(ncn2)Nc1ccccc1)CCSC[C@@H](C(=O)O)[NH3+]
InChI	1/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/f/h21,24-25H
InChI_3D	1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,7,4,17,18,8,19,9,12,13,10,20,11,15,14,16,23,21,22,25,24,26,27,28,29/E:(2,3)(4,5)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+NNOOO-SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;s10;;;s15;s17;;s16s19;d9s11;s9d14;s20;s12s14;s13s15;d15;d16;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s25;s23;/rC:5.2107,-3.0043,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-.8638,-1.5013,0;-5.6916,-3.1423,0;-1.7291,-2.0025,0;-2.5944,-2.5038,0;-4.325,-3.5063,0;-5.1903,-4.0076,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0556,-4.5089,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-5.1928,-2.2756,0;-6.6916,-3.1438,0;-3.4597,-3.0051,0;5.6437,-3.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-2.3438,-2.9364,0;-2.845,-2.0712,0;-4.5756,-3.0737,0;-4.0744,-3.939,0;-4.9397,-4.4402,0;-5.805,-4.9415,0;-6.3062,-4.0762,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-6.4882,-4.7595,0;
Duplicates	DB07602_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p7.sdf