CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102251_t0 (2404)

Formula C₁₇H₁₁N₃O₄

MW 321.29

InChIKey BTNYAACDFHYWSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 3.7631

PSA 97.69

MR 89.3195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.93668

PM7_Total_Energy_ev -3971.34006

PM7_Electronic_Energy_ev -27911.11115

PM7_Dipole_Debye 3.09416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -2

PM7_COSMO_Area_square_ang 314.16

PM7_COSMO_Volue_cubic_ang 347.18

PM7_Electron_Affinity_ev 2

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -5.85

PM7_Electronigativity_ev 5.85

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 4.4444805194805195

OPENEYE_Name 3-methyl-1-(4-nitrophenyl)chromeno[3,4-d]pyrazol-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)[N+](=O)[O-])C)c(=O)o2

Canonical_SMILES O[N](=O)c1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C

InChI 1/C17H11N3O4/c1-10-15-16(13-4-2-3-5-14(13)24-17(15)21)19(18-10)11-6-8-12(9-7-11)20(22)23/h2-9H,1H3

InChI_3D 1S/C17H12N3O4/c1-10-15-16(13-4-2-3-5-14(13)24-17(15)21)19(18-10)11-6-8-12(9-7-11)20(22)23/h2-9H,1H3,(H,22,23)

AuxInfo 1/0/N:17,1,2,3,8,4,5,6,7,15,11,12,9,13,10,14,16,18,19,20,22,21,23,24/E:(6,7)(8,9)(22,23)/CRV:20.5/rA:35nCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;s4d5;s6d7;d8s9;s9d10;s10;s10;s15;d15;s11s14s18;s12;s20;d16;d20;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;.3067,5.3001,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;-.3601,6.0454,0;-1.3389,5.8406,0;4.341,-.4975,0;-.048,6.9955,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;

Duplicates CHEMBL102251_t0;CHEMBL102251_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102251_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102251_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102251_t0.sdf

Formula	C₁₇H₁₁N₃O₄
MW	321.29
InChIKey	BTNYAACDFHYWSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	3.7631
PSA	97.69
MR	89.3195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.93668
PM7_Total_Energy_ev	-3971.34006
PM7_Electronic_Energy_ev	-27911.11115
PM7_Dipole_Debye	3.09416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-2
PM7_COSMO_Area_square_ang	314.16
PM7_COSMO_Volue_cubic_ang	347.18
PM7_Electron_Affinity_ev	2
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-5.85
PM7_Electronigativity_ev	5.85
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	4.4444805194805195
OPENEYE_Name	3-methyl-1-(4-nitrophenyl)chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)[N+](=O)[O-])C)c(=O)o2
Canonical_SMILES	O[N](=O)c1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C
InChI	1/C17H11N3O4/c1-10-15-16(13-4-2-3-5-14(13)24-17(15)21)19(18-10)11-6-8-12(9-7-11)20(22)23/h2-9H,1H3
InChI_3D	1S/C17H12N3O4/c1-10-15-16(13-4-2-3-5-14(13)24-17(15)21)19(18-10)11-6-8-12(9-7-11)20(22)23/h2-9H,1H3,(H,22,23)
AuxInfo	1/0/N:17,1,2,3,8,4,5,6,7,15,11,12,9,13,10,14,16,18,19,20,22,21,23,24/E:(6,7)(8,9)(22,23)/CRV:20.5/rA:35nCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;s4d5;s6d7;d8s9;s9d10;s10;s10;s15;d15;s11s14s18;s12;s20;d16;d20;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;.3067,5.3001,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;-.3601,6.0454,0;-1.3389,5.8406,0;4.341,-.4975,0;-.048,6.9955,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;
Duplicates	CHEMBL102251_t0;CHEMBL102251_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102251_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102251_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102251_t0.sdf