CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199160_t0 (2542107)

Formula C₁₇H₁₂N₄O₂

MW 304.31

InChIKey ODXXVGQWRVSUNB-NPVYFSBINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

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 1.88

logP 4.8555

PSA 90.37

MR 90.3849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.06753

PM7_Total_Energy_ev -3581.40967

PM7_Electronic_Energy_ev -25685.515

PM7_Dipole_Debye 3.64108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 306.05

PM7_COSMO_Volue_cubic_ang 337.47

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 3.487846291208791

OPENEYE_Name ~{N}-(2-nitrophenyl)-9~{H}-pyrido[2,3-b]indol-4-amine

SMILES c1ccc2c(c1)c3c(ccnc3[nH]2)Nc4ccccc4[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1Nc1ccnc2c1c1ccccc1[nH]2

InChI 1/C17H12N4O2/c22-21(23)15-8-4-3-7-13(15)19-14-9-10-18-17-16(14)11-5-1-2-6-12(11)20-17/h1-10H,(H2,18,19,20)/f/h19-20H

InChI_3D 1S/C17H13N4O2/c22-21(23)15-8-4-3-7-13(15)19-14-9-10-18-17-16(14)11-5-1-2-6-12(11)20-17/h1-10H,(H,22,23)(H2,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,17,18,20,19,21,22,23/E:(22,23)/F:m/E:m/CRV:21.5/rA:35nCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5;s11;d6s11;d7;s9d12;d8s14;s12;s10d17;s13s17;s14s15;s16;s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:-.3205,-.9605,0;;-6.1748,-3.9237,0;-5.8745,-4.8775,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.5031,-3.1827,0;-4.8926,-5.0927,0;-4.6369,-.9329,0;-4.9434,.0258,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-4.5212,-3.3979,0;-3.6518,-1.1492,0;-4.2109,-4.354,0;-3.2868,.5554,0;-4.2648,.7681,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-3.2341,-4.568,0;-2.9311,-5.521,0;-2.5604,-3.829,0;.0106,-1.3351,0;.49,.0996,0;-6.6632,-3.8167,0;-6.2119,-5.2465,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.6553,-2.7065,0;-4.7424,-5.5696,0;-4.9736,-1.3026,0;-5.4318,.1328,0;-2.4775,1.6478,0;-2.8572,-2.2068,0;

Duplicates CHEMBL5199160_t0;CHEMBL5199160_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199160_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199160_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199160_t0.sdf

Formula	C₁₇H₁₂N₄O₂
MW	304.31
InChIKey	ODXXVGQWRVSUNB-NPVYFSBINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
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	1.88
logP	4.8555
PSA	90.37
MR	90.3849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.06753
PM7_Total_Energy_ev	-3581.40967
PM7_Electronic_Energy_ev	-25685.515
PM7_Dipole_Debye	3.64108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	306.05
PM7_COSMO_Volue_cubic_ang	337.47
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	3.487846291208791
OPENEYE_Name	~{N}-(2-nitrophenyl)-9~{H}-pyrido[2,3-b]indol-4-amine
SMILES	c1ccc2c(c1)c3c(ccnc3[nH]2)Nc4ccccc4[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1Nc1ccnc2c1c1ccccc1[nH]2
InChI	1/C17H12N4O2/c22-21(23)15-8-4-3-7-13(15)19-14-9-10-18-17-16(14)11-5-1-2-6-12(11)20-17/h1-10H,(H2,18,19,20)/f/h19-20H
InChI_3D	1S/C17H13N4O2/c22-21(23)15-8-4-3-7-13(15)19-14-9-10-18-17-16(14)11-5-1-2-6-12(11)20-17/h1-10H,(H,22,23)(H2,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,17,18,20,19,21,22,23/E:(22,23)/F:m/E:m/CRV:21.5/rA:35nCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5;s11;d6s11;d7;s9d12;d8s14;s12;s10d17;s13s17;s14s15;s16;s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:-.3205,-.9605,0;;-6.1748,-3.9237,0;-5.8745,-4.8775,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.5031,-3.1827,0;-4.8926,-5.0927,0;-4.6369,-.9329,0;-4.9434,.0258,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-4.5212,-3.3979,0;-3.6518,-1.1492,0;-4.2109,-4.354,0;-3.2868,.5554,0;-4.2648,.7681,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-3.2341,-4.568,0;-2.9311,-5.521,0;-2.5604,-3.829,0;.0106,-1.3351,0;.49,.0996,0;-6.6632,-3.8167,0;-6.2119,-5.2465,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.6553,-2.7065,0;-4.7424,-5.5696,0;-4.9736,-1.3026,0;-5.4318,.1328,0;-2.4775,1.6478,0;-2.8572,-2.2068,0;
Duplicates	CHEMBL5199160_t0;CHEMBL5199160_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199160_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199160_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199160_t0.sdf