CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183753 (98534)

Formula C₁₂H₁₁N₅O₂

MW 257.25

InChIKey CBEHDZXCPSGRMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

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 1.66

logP 1.3379

PSA 72.62

MR 67.879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.3131

PM7_Total_Energy_ev -3141.27636

PM7_Electronic_Energy_ev -20174.59345

PM7_Dipole_Debye 6.18753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 272.12

PM7_COSMO_Volue_cubic_ang 286.21

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -5.579

PM7_Electronigativity_ev 5.579

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 3.896499874812218

OPENEYE_Name pyrazolo[5,1-c][1,2,4]benzotriazin-8-yl ~{N},~{N}-dimethylcarbamate

SMILES c1cc(cc2c1nnc3n2ncc3)OC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)Oc1ccc2c(c1)n1nccc1nn2

InChI 1/C12H11N5O2/c1-16(2)12(18)19-8-3-4-9-10(7-8)17-11(15-14-9)5-6-13-17/h3-7H,1-2H3

InChI_3D 1S/C12H11N5O2/c1-16(2)12(18)19-8-3-4-9-10(7-8)17-11(15-14-9)5-6-13-17/h3-7H,1-2H3

AuxInfo 1/0/N:11,12,2,1,3,5,4,8,6,7,9,10,13,14,15,17,16,18,19/E:(1,2)/rA:30nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;;;s3;s1;s4d6;s2d4;d3;;;;d5;s6;s9d14;s7s9s13;s10s11s12;d10;s8s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;;4.224,1.6775,0;.8679,1.5134,0;3.817,2.5999,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;-.8704,2.5031,0;-2.6024,2.4981,0;-1.7407,4.0006,0;2.814,2.4976,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;-1.7378,3.0006,0;-.0058,3.0056,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;4.7127,1.5719,0;.8679,2.0134,0;4.0684,3.0321,0;-2.3512,2.0658,0;-2.8537,2.9304,0;-3.0347,2.2468,0;-2.2407,3.9991,0;-1.2407,4.002,0;-1.7422,4.5006,0;

Duplicates ChEBI183753

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183753.sdf

Formula	C₁₂H₁₁N₅O₂
MW	257.25
InChIKey	CBEHDZXCPSGRMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
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	1.66
logP	1.3379
PSA	72.62
MR	67.879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.3131
PM7_Total_Energy_ev	-3141.27636
PM7_Electronic_Energy_ev	-20174.59345
PM7_Dipole_Debye	6.18753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	272.12
PM7_COSMO_Volue_cubic_ang	286.21
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-5.579
PM7_Electronigativity_ev	5.579
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	3.896499874812218
OPENEYE_Name	pyrazolo[5,1-c][1,2,4]benzotriazin-8-yl ~{N},~{N}-dimethylcarbamate
SMILES	c1cc(cc2c1nnc3n2ncc3)OC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)Oc1ccc2c(c1)n1nccc1nn2
InChI	1/C12H11N5O2/c1-16(2)12(18)19-8-3-4-9-10(7-8)17-11(15-14-9)5-6-13-17/h3-7H,1-2H3
InChI_3D	1S/C12H11N5O2/c1-16(2)12(18)19-8-3-4-9-10(7-8)17-11(15-14-9)5-6-13-17/h3-7H,1-2H3
AuxInfo	1/0/N:11,12,2,1,3,5,4,8,6,7,9,10,13,14,15,17,16,18,19/E:(1,2)/rA:30nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;;;s3;s1;s4d6;s2d4;d3;;;;d5;s6;s9d14;s7s9s13;s10s11s12;d10;s8s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;;4.224,1.6775,0;.8679,1.5134,0;3.817,2.5999,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;-.8704,2.5031,0;-2.6024,2.4981,0;-1.7407,4.0006,0;2.814,2.4976,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;-1.7378,3.0006,0;-.0058,3.0056,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;4.7127,1.5719,0;.8679,2.0134,0;4.0684,3.0321,0;-2.3512,2.0658,0;-2.8537,2.9304,0;-3.0347,2.2468,0;-2.2407,3.9991,0;-1.2407,4.002,0;-1.7422,4.5006,0;
Duplicates	ChEBI183753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183753.sdf