CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185912_t0 (2527731)

Formula C₂₄H₁₈N₆O₃S

MW 470.5

InChIKey PMBZETPSODIEQH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.18

logP 5.0265

PSA 150.6

MR 131.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.96775

PM7_Total_Energy_ev -5365.9776

PM7_Electronic_Energy_ev -46946.81815

PM7_Dipole_Debye 7.56149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 421.82

PM7_COSMO_Volue_cubic_ang 531.15

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -5.541

PM7_Electronigativity_ev 5.541

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 4.040889839431429

OPENEYE_Name 2-benzyl-3-[[5-(4-nitroanilino)-1,3,4-thiadiazol-2-yl]methyl]quinazolin-4-one

SMILES c1ccc(cc1)Cc2nc3ccccc3c(=O)n2Cc4nnc(s4)Nc5ccc(cc5)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)Nc1nnc(s1)Cn1c(Cc2ccccc2)nc2c(c1=O)cccc2

InChI 1/C24H18N6O3S/c31-23-19-8-4-5-9-20(19)26-21(14-16-6-2-1-3-7-16)29(23)15-22-27-28-24(34-22)25-17-10-12-18(13-11-17)30(32)33/h1-13H,14-15H2,(H,25,28)/f/h25H

InChI_3D 1S/C24H19N6O3S/c31-23-19-8-4-5-9-20(19)26-21(14-16-6-2-1-3-7-16)29(23)15-22-27-28-24(34-22)25-17-10-12-18(13-11-17)30(32)33/h1-13H,14-15H2,(H,25,28)(H,32,33)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,13,23,24,15,17,18,14,16,22,19,21,20,29,27,25,26,28,30,32,31,33,34/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:30.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;;;s14;;s15s22;s19;d19;d20s25;s16d22;s21s22s24;s17s20;s18;s30;d21;d30;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s29;/rC:6.946,3.0142,0;;6.9492,2.0142,0;6.0812,3.5164,0;0,1.0056,0;.8679,-.4977,0;6.0788,1.5113,0;5.2109,3.0136,0;.8679,1.5135,0;6.5252,-4.8347,0;5.1197,-3.8173,0;5.9357,-5.6489,0;4.5303,-4.6316,0;1.7371,0,0;5.2052,2.0084,0;1.7358,1.0056,0;6.1142,-3.923,0;4.9353,-5.5515,0;5.2068,-.9978,0;6.2922,-2.2001,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;4.3408,-.4978,0;6.1222,-.5914,0;6.7933,-1.3348,0;2.6012,1.5123,0;3.4748,.0023,0;6.7006,-3.113,0;4.3489,-6.3615,0;4.7573,-7.2744,0;2.6037,-1.4989,0;3.3542,-6.2587,0;5.3127,-1.9968,0;7.3789,3.2643,0;-.4326,-.2506,0;7.3826,1.7649,0;6.0818,4.0164,0;-.4337,1.2543,0;.8677,-.9977,0;6.0805,1.0113,0;4.7785,3.2647,0;.8679,2.0135,0;7.0226,-4.8854,0;4.9162,-3.3606,0;6.1412,-6.1048,0;4.0331,-4.5787,0;4.5895,1.0752,0;4.0892,1.9411,0;4.0908,-.9308,0;4.5908,-.0648,0;7.1979,-3.1644,0;

Duplicates CHEMBL5185912_t0;CHEMBL5185912_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185912_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185912_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185912_t0.sdf

Formula	C₂₄H₁₈N₆O₃S
MW	470.5
InChIKey	PMBZETPSODIEQH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.18
logP	5.0265
PSA	150.6
MR	131.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.96775
PM7_Total_Energy_ev	-5365.9776
PM7_Electronic_Energy_ev	-46946.81815
PM7_Dipole_Debye	7.56149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	421.82
PM7_COSMO_Volue_cubic_ang	531.15
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-5.541
PM7_Electronigativity_ev	5.541
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	4.040889839431429
OPENEYE_Name	2-benzyl-3-[[5-(4-nitroanilino)-1,3,4-thiadiazol-2-yl]methyl]quinazolin-4-one
SMILES	c1ccc(cc1)Cc2nc3ccccc3c(=O)n2Cc4nnc(s4)Nc5ccc(cc5)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)Nc1nnc(s1)Cn1c(Cc2ccccc2)nc2c(c1=O)cccc2
InChI	1/C24H18N6O3S/c31-23-19-8-4-5-9-20(19)26-21(14-16-6-2-1-3-7-16)29(23)15-22-27-28-24(34-22)25-17-10-12-18(13-11-17)30(32)33/h1-13H,14-15H2,(H,25,28)/f/h25H
InChI_3D	1S/C24H19N6O3S/c31-23-19-8-4-5-9-20(19)26-21(14-16-6-2-1-3-7-16)29(23)15-22-27-28-24(34-22)25-17-10-12-18(13-11-17)30(32)33/h1-13H,14-15H2,(H,25,28)(H,32,33)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,13,23,24,15,17,18,14,16,22,19,21,20,29,27,25,26,28,30,32,31,33,34/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:30.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;;;s14;;s15s22;s19;d19;d20s25;s16d22;s21s22s24;s17s20;s18;s30;d21;d30;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s29;/rC:6.946,3.0142,0;;6.9492,2.0142,0;6.0812,3.5164,0;0,1.0056,0;.8679,-.4977,0;6.0788,1.5113,0;5.2109,3.0136,0;.8679,1.5135,0;6.5252,-4.8347,0;5.1197,-3.8173,0;5.9357,-5.6489,0;4.5303,-4.6316,0;1.7371,0,0;5.2052,2.0084,0;1.7358,1.0056,0;6.1142,-3.923,0;4.9353,-5.5515,0;5.2068,-.9978,0;6.2922,-2.2001,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;4.3408,-.4978,0;6.1222,-.5914,0;6.7933,-1.3348,0;2.6012,1.5123,0;3.4748,.0023,0;6.7006,-3.113,0;4.3489,-6.3615,0;4.7573,-7.2744,0;2.6037,-1.4989,0;3.3542,-6.2587,0;5.3127,-1.9968,0;7.3789,3.2643,0;-.4326,-.2506,0;7.3826,1.7649,0;6.0818,4.0164,0;-.4337,1.2543,0;.8677,-.9977,0;6.0805,1.0113,0;4.7785,3.2647,0;.8679,2.0135,0;7.0226,-4.8854,0;4.9162,-3.3606,0;6.1412,-6.1048,0;4.0331,-4.5787,0;4.5895,1.0752,0;4.0892,1.9411,0;4.0908,-.9308,0;4.5908,-.0648,0;7.1979,-3.1644,0;
Duplicates	CHEMBL5185912_t0;CHEMBL5185912_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185912_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185912_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185912_t0.sdf