CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192175_t0 (2534544)

Formula C₁₇H₁₅N₅O

MW 305.34

InChIKey PQMOIHGRUNZCIJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.0726

PSA 68.62

MR 88.5607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.59264

PM7_Total_Energy_ev -3513.31132

PM7_Electronic_Energy_ev -26640.36312

PM7_Dipole_Debye 8.67206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 314.19

PM7_COSMO_Volue_cubic_ang 359.8

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.7831339023142823

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

SMILES c1ccc2c(c1)c3c(n2CC=C)cccc3OCc4nnn[nH]4

Canonical_SMILES C=CCn1c2cccc(c2c2c1cccc2)OCc1nnn[nH]1

InChI 1/C17H15N5O/c1-2-10-22-13-7-4-3-6-12(13)17-14(22)8-5-9-15(17)23-11-16-18-20-21-19-16/h2-9H,1,10-11H2,(H,18,19,20,21)/f/h18H

InChI_3D 1S/C17H15N5O/c1-2-10-22-13-7-4-3-6-12(13)17-14(22)8-5-9-15(17)23-11-16-18-20-21-19-16/h2-9H,1,10-11H2,(H,18,19,20,21)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,17,16,8,10,11,12,13,9,18,21,19,20,22,23/E:(18,19)(20,21)/F:14,15,1,2,3,4,5,6,7,17,16,8,10,11,12,13,9,21,18,20,19,22,23/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;d14;s13;s15;d13;s18;d19;s13s20;s10s11s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s17;s17;s21;/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;1.5971,3.6208,0;2.4638,3.122,0;3.9755,-2.8836,0;2.4652,2.122,0;4.4178,-4.6085,0;5.2803,-5.1176,0;6.0327,-4.4563,0;5.6333,-3.5344,0;2.4666,1.122,0;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;1.5964,4.1208,0;1.1645,3.3702,0;2.8965,3.3726,0;3.6009,-3.2148,0;4.3501,-2.5525,0;1.9652,2.1213,0;2.9652,2.1227,0;5.8868,-3.1035,0;

Duplicates CHEMBL5192175_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192175_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192175_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192175_t0.sdf

Formula	C₁₇H₁₅N₅O
MW	305.34
InChIKey	PQMOIHGRUNZCIJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.0726
PSA	68.62
MR	88.5607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.59264
PM7_Total_Energy_ev	-3513.31132
PM7_Electronic_Energy_ev	-26640.36312
PM7_Dipole_Debye	8.67206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	314.19
PM7_COSMO_Volue_cubic_ang	359.8
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.7831339023142823
OPENEYE_Name	9-allyl-4-(1~{H}-tetrazol-5-ylmethoxy)carbazole
SMILES	c1ccc2c(c1)c3c(n2CC=C)cccc3OCc4nnn[nH]4
Canonical_SMILES	C=CCn1c2cccc(c2c2c1cccc2)OCc1nnn[nH]1
InChI	1/C17H15N5O/c1-2-10-22-13-7-4-3-6-12(13)17-14(22)8-5-9-15(17)23-11-16-18-20-21-19-16/h2-9H,1,10-11H2,(H,18,19,20,21)/f/h18H
InChI_3D	1S/C17H15N5O/c1-2-10-22-13-7-4-3-6-12(13)17-14(22)8-5-9-15(17)23-11-16-18-20-21-19-16/h2-9H,1,10-11H2,(H,18,19,20,21)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,17,16,8,10,11,12,13,9,18,21,19,20,22,23/E:(18,19)(20,21)/F:14,15,1,2,3,4,5,6,7,17,16,8,10,11,12,13,9,21,18,20,19,22,23/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;d14;s13;s15;d13;s18;d19;s13s20;s10s11s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s17;s17;s21;/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;1.5971,3.6208,0;2.4638,3.122,0;3.9755,-2.8836,0;2.4652,2.122,0;4.4178,-4.6085,0;5.2803,-5.1176,0;6.0327,-4.4563,0;5.6333,-3.5344,0;2.4666,1.122,0;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;1.5964,4.1208,0;1.1645,3.3702,0;2.8965,3.3726,0;3.6009,-3.2148,0;4.3501,-2.5525,0;1.9652,2.1213,0;2.9652,2.1227,0;5.8868,-3.1035,0;
Duplicates	CHEMBL5192175_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192175_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192175_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192175_t0.sdf