CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12367 (10124)

Formula C₁₆H₁₉N₅O₄S

MW 377.42

InChIKey MCECSFFXUPEPDB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.8706

PSA 127.23

MR 99.8994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.28686

PM7_Total_Energy_ev -4509.59026

PM7_Electronic_Energy_ev -35546.33221

PM7_Dipole_Debye 6.68805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 360.18

PM7_COSMO_Volue_cubic_ang 423.91

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.3938226068773236

OPENEYE_Name ~{N}-[7-isopropyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1~{H}-quinazolin-3-yl]methanesulfonamide

SMILES c1cnn(c1c2cc3c(cc2C(C)C)[nH]c(=O)n(c3=O)NS(=O)(=O)C)C

Canonical_SMILES CC(c1cc2[nH]c(=O)n(c(=O)c2cc1c1ccnn1C)NS(=O)(=O)C)C

InChI 1/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)/f/h18H

InChI_3D 1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)

AuxInfo 1/1/N:12,13,14,15,1,4,2,3,16,7,5,6,8,9,10,11,17,19,21,18,20,22,23,24,25,26/E:(1,2)(24,25)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s1;d2;s2;d3s5;s3d6;d1s5;s6;;;;;;s7s12s13;d4;s9s14s17;s8s11;s10s11;s20;d10;d11;;;s15s21d24d25;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s21;/rC:-1.7803,-.0942,0;.8679,-.4977,0;.8679,1.5135,0;-2.4473,-.8392,0;;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.0207,2.7436,0;-2.3856,2.3736,0;-.2231,-2.1655,0;6.7224,.1271,0;-1.5181,1.8761,0;-1.9498,-1.7071,0;-.9673,-1.4976,0;2.6012,1.5123,0;3.4748,.0023,0;4.9903,-.8728,0;2.6037,-1.4989,0;4.3394,1.5082,0;6.3563,-1.2389,0;5.3564,.4932,0;5.8563,-.3729,0;-1.885,.3948,0;.8677,-.9977,0;.8679,2.0135,0;-2.9445,-.7868,0;-.5869,2.4949,0;-1.4544,2.9924,0;-.7719,3.1774,0;-2.1369,2.8073,0;-2.6343,1.9399,0;-2.8193,2.6223,0;.1109,-1.7934,0;.1491,-2.4995,0;-.557,-2.5377,0;6.4724,.5601,0;6.9724,-.306,0;7.1554,.377,0;-1.7668,1.4424,0;2.5998,2.0123,0;4.9902,-1.3728,0;

Duplicates DB12367

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12367.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12367.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12367.sdf

Formula	C₁₆H₁₉N₅O₄S
MW	377.42
InChIKey	MCECSFFXUPEPDB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.8706
PSA	127.23
MR	99.8994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.28686
PM7_Total_Energy_ev	-4509.59026
PM7_Electronic_Energy_ev	-35546.33221
PM7_Dipole_Debye	6.68805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	360.18
PM7_COSMO_Volue_cubic_ang	423.91
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.3938226068773236
OPENEYE_Name	~{N}-[7-isopropyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1~{H}-quinazolin-3-yl]methanesulfonamide
SMILES	c1cnn(c1c2cc3c(cc2C(C)C)[nH]c(=O)n(c3=O)NS(=O)(=O)C)C
Canonical_SMILES	CC(c1cc2[nH]c(=O)n(c(=O)c2cc1c1ccnn1C)NS(=O)(=O)C)C
InChI	1/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)/f/h18H
InChI_3D	1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)
AuxInfo	1/1/N:12,13,14,15,1,4,2,3,16,7,5,6,8,9,10,11,17,19,21,18,20,22,23,24,25,26/E:(1,2)(24,25)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s1;d2;s2;d3s5;s3d6;d1s5;s6;;;;;;s7s12s13;d4;s9s14s17;s8s11;s10s11;s20;d10;d11;;;s15s21d24d25;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s21;/rC:-1.7803,-.0942,0;.8679,-.4977,0;.8679,1.5135,0;-2.4473,-.8392,0;;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.0207,2.7436,0;-2.3856,2.3736,0;-.2231,-2.1655,0;6.7224,.1271,0;-1.5181,1.8761,0;-1.9498,-1.7071,0;-.9673,-1.4976,0;2.6012,1.5123,0;3.4748,.0023,0;4.9903,-.8728,0;2.6037,-1.4989,0;4.3394,1.5082,0;6.3563,-1.2389,0;5.3564,.4932,0;5.8563,-.3729,0;-1.885,.3948,0;.8677,-.9977,0;.8679,2.0135,0;-2.9445,-.7868,0;-.5869,2.4949,0;-1.4544,2.9924,0;-.7719,3.1774,0;-2.1369,2.8073,0;-2.6343,1.9399,0;-2.8193,2.6223,0;.1109,-1.7934,0;.1491,-2.4995,0;-.557,-2.5377,0;6.4724,.5601,0;6.9724,-.306,0;7.1554,.377,0;-1.7668,1.4424,0;2.5998,2.0123,0;4.9902,-1.3728,0;
Duplicates	DB12367
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12367.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12367.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12367.sdf