CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197381_t0 (2540249)

Formula C₁₄H₁₁N₅O

MW 265.27

InChIKey GHBWBQAODPCIMI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.4132

PSA 79.48

MR 74.5194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.09065

PM7_Total_Energy_ev -3091.52816

PM7_Electronic_Energy_ev -21246.97723

PM7_Dipole_Debye 8.06749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 268.87

PM7_COSMO_Volue_cubic_ang 299.13

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.9235881852551984

OPENEYE_Name 4-(1~{H}-tetrazol-5-ylmethoxy)-9~{H}-carbazole

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCc4nnn[nH]4

Canonical_SMILES n1nnc([nH]1)COc1cccc2c1c1ccccc1[nH]2

InChI 1/C14H11N5O/c1-2-5-10-9(4-1)14-11(15-10)6-3-7-12(14)20-8-13-16-18-19-17-13/h1-7,15H,8H2,(H,16,17,18,19)/f/h16H

InChI_3D 1S/C14H11N5O/c1-2-5-10-9(4-1)14-11(15-10)6-3-7-12(14)20-8-13-16-18-19-17-13/h1-7,15H,8H2,(H,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,8,10,11,12,13,9,18,15,19,16,17,20/E:(16,17)(18,19)/F:1,2,3,4,5,6,7,14,8,10,11,12,13,9,18,19,15,17,16,20/rA:31nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;s13;d13;s15;d16;s10s11;s13s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s19;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.6377,-3.6329,0;3.9755,-2.8836,0;4.4178,-4.6085,0;5.2803,-5.1176,0;6.0327,-4.4563,0;2.4666,1.122,0;5.6333,-3.5344,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.4659,1.622,0;5.8868,-3.1035,0;

Duplicates CHEMBL5197381_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197381_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197381_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197381_t0.sdf

Formula	C₁₄H₁₁N₅O
MW	265.27
InChIKey	GHBWBQAODPCIMI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.4132
PSA	79.48
MR	74.5194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.09065
PM7_Total_Energy_ev	-3091.52816
PM7_Electronic_Energy_ev	-21246.97723
PM7_Dipole_Debye	8.06749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	268.87
PM7_COSMO_Volue_cubic_ang	299.13
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.9235881852551984
OPENEYE_Name	4-(1~{H}-tetrazol-5-ylmethoxy)-9~{H}-carbazole
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCc4nnn[nH]4
Canonical_SMILES	n1nnc([nH]1)COc1cccc2c1c1ccccc1[nH]2
InChI	1/C14H11N5O/c1-2-5-10-9(4-1)14-11(15-10)6-3-7-12(14)20-8-13-16-18-19-17-13/h1-7,15H,8H2,(H,16,17,18,19)/f/h16H
InChI_3D	1S/C14H11N5O/c1-2-5-10-9(4-1)14-11(15-10)6-3-7-12(14)20-8-13-16-18-19-17-13/h1-7,15H,8H2,(H,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,8,10,11,12,13,9,18,15,19,16,17,20/E:(16,17)(18,19)/F:1,2,3,4,5,6,7,14,8,10,11,12,13,9,18,19,15,17,16,20/rA:31nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;s13;d13;s15;d16;s10s11;s13s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s19;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.6377,-3.6329,0;3.9755,-2.8836,0;4.4178,-4.6085,0;5.2803,-5.1176,0;6.0327,-4.4563,0;2.4666,1.122,0;5.6333,-3.5344,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.4659,1.622,0;5.8868,-3.1035,0;
Duplicates	CHEMBL5197381_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197381_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197381_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197381_t0.sdf