CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101199 (1278)

Formula C₁₆H₁₁N₇

MW 301.31

InChIKey BAOWEJYUGUDTDA-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 2.8913

PSA 98.93

MR 86.5581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.25574

PM7_Total_Energy_ev -3414.57289

PM7_Electronic_Energy_ev -24905.19461

PM7_Dipole_Debye 2.66735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 300.87

PM7_COSMO_Volue_cubic_ang 323.55

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.42970756183268

OPENEYE_Name 1,4-bis(1~{H}-imidazol-2-yl)-5~{H}-pyridazino[4,5-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)c(nnc3c4ncc[nH]4)c5ncc[nH]5

Canonical_SMILES c1cnc([nH]1)c1nnc(c2c1c1ccccc1[nH]2)c1ncc[nH]1

InChI 1/C16H11N7/c1-2-4-10-9(3-1)11-12(21-10)14(16-19-7-8-20-16)23-22-13(11)15-17-5-6-18-15/h1-8,21H,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H11N7/c1-2-4-10-9(3-1)11-12(21-10)14(16-19-7-8-20-16)23-22-13(11)15-17-5-6-18-15/h1-8,21H,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,11,10,12,13,14,15,16,17,21,18,22,23,19,20/E:(5,6)(7,8)(17,18)(19,20)/F:1,2,3,4,7,5,8,6,9,11,10,12,13,14,15,16,21,17,22,18,23,19,20/rA:34nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s9;d4s9;d10;s10;s12;s13;s14;s5d15;s6d16;d13;d14s19;s7s15;s8s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-2.3966,-3.4163,0;-5.5136,3.0387,0;-3.3491,-3.7209,0;-4.5602,3.3406,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-3.3459,-2.1013,0;-4.568,1.721,0;-2.3947,-2.4149,0;-5.5184,2.0373,0;-4.6369,-.9329,0;-4.9434,.0258,0;-3.9382,-2.9125,0;-3.9734,2.5306,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-1.9931,-3.7115,0;-5.9163,3.3351,0;-3.5044,-4.1962,0;-4.4036,3.8155,0;-4.4382,-2.9123,0;-3.4734,2.5289,0;-2.4775,1.6478,0;

Duplicates CHEMBL101199

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101199.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101199.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101199.sdf

Formula	C₁₆H₁₁N₇
MW	301.31
InChIKey	BAOWEJYUGUDTDA-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	2.8913
PSA	98.93
MR	86.5581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.25574
PM7_Total_Energy_ev	-3414.57289
PM7_Electronic_Energy_ev	-24905.19461
PM7_Dipole_Debye	2.66735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	300.87
PM7_COSMO_Volue_cubic_ang	323.55
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.42970756183268
OPENEYE_Name	1,4-bis(1~{H}-imidazol-2-yl)-5~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)c(nnc3c4ncc[nH]4)c5ncc[nH]5
Canonical_SMILES	c1cnc([nH]1)c1nnc(c2c1c1ccccc1[nH]2)c1ncc[nH]1
InChI	1/C16H11N7/c1-2-4-10-9(3-1)11-12(21-10)14(16-19-7-8-20-16)23-22-13(11)15-17-5-6-18-15/h1-8,21H,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H11N7/c1-2-4-10-9(3-1)11-12(21-10)14(16-19-7-8-20-16)23-22-13(11)15-17-5-6-18-15/h1-8,21H,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,11,10,12,13,14,15,16,17,21,18,22,23,19,20/E:(5,6)(7,8)(17,18)(19,20)/F:1,2,3,4,7,5,8,6,9,11,10,12,13,14,15,16,21,17,22,18,23,19,20/rA:34nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s9;d4s9;d10;s10;s12;s13;s14;s5d15;s6d16;d13;d14s19;s7s15;s8s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-2.3966,-3.4163,0;-5.5136,3.0387,0;-3.3491,-3.7209,0;-4.5602,3.3406,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-3.3459,-2.1013,0;-4.568,1.721,0;-2.3947,-2.4149,0;-5.5184,2.0373,0;-4.6369,-.9329,0;-4.9434,.0258,0;-3.9382,-2.9125,0;-3.9734,2.5306,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-1.9931,-3.7115,0;-5.9163,3.3351,0;-3.5044,-4.1962,0;-4.4036,3.8155,0;-4.4382,-2.9123,0;-3.4734,2.5289,0;-2.4775,1.6478,0;
Duplicates	CHEMBL101199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101199.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101199.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101199.sdf