CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03444_t1 (3727)

Formula C₁₆H₁₀BrN₃O₂

MW 356.18

InChIKey SAQUSDSPQYQNBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.1822

PSA 81.24

MR 90.7694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.96795

PM7_Total_Energy_ev -3468.42558

PM7_Electronic_Energy_ev -23853.67646

PM7_Dipole_Debye 7.99438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 308.45

PM7_COSMO_Volue_cubic_ang 340.19

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 2.949983237107991

OPENEYE_Name 6-bromo-3-(3-nitroso-1~{H}-indol-2-yl)-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)c(c([nH]2)c3c4ccc(cc4[nH]c3O)Br)N=O

Canonical_SMILES O=Nc1c([nH]c2c1cccc2)c1c(O)[nH]c2c1ccc(c2)Br

InChI 1/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18-19,21H

InChI_3D 1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18-19,21H

AuxInfo 1/0/N:1,2,3,5,6,4,7,12,8,9,10,11,13,14,15,16,22,18,19,17,20,21/rA:32nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;d5s9;s7d8;s6d7;s8;s9;s13d14;d13;s14;s10s15;s11s16;s16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;4.6736,2.2961,0;.868,1.5138,0;5.4152,2.9679,0;6.5868,1.6747,0;4.8778,1.3171,0;1.736,-.0012,0;1.736,1.0058,0;5.8355,1.0061,0;6.3718,2.6572,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.569,-1.2635,0;2.3336,-2.0067,0;7.1129,3.3286,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1981,2.4508,0;.868,2.0138,0;5.3105,3.4568,0;7.0623,1.5202,0;2.8483,1.7924,0;6.24,-.2948,0;4.9036,-1.635,0;

Duplicates DB03444_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t1.sdf

Formula	C₁₆H₁₀BrN₃O₂
MW	356.18
InChIKey	SAQUSDSPQYQNBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.1822
PSA	81.24
MR	90.7694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.96795
PM7_Total_Energy_ev	-3468.42558
PM7_Electronic_Energy_ev	-23853.67646
PM7_Dipole_Debye	7.99438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	308.45
PM7_COSMO_Volue_cubic_ang	340.19
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	2.949983237107991
OPENEYE_Name	6-bromo-3-(3-nitroso-1~{H}-indol-2-yl)-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)c(c([nH]2)c3c4ccc(cc4[nH]c3O)Br)N=O
Canonical_SMILES	O=Nc1c([nH]c2c1cccc2)c1c(O)[nH]c2c1ccc(c2)Br
InChI	1/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18-19,21H
InChI_3D	1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18-19,21H
AuxInfo	1/0/N:1,2,3,5,6,4,7,12,8,9,10,11,13,14,15,16,22,18,19,17,20,21/rA:32nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;d5s9;s7d8;s6d7;s8;s9;s13d14;d13;s14;s10s15;s11s16;s16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;4.6736,2.2961,0;.868,1.5138,0;5.4152,2.9679,0;6.5868,1.6747,0;4.8778,1.3171,0;1.736,-.0012,0;1.736,1.0058,0;5.8355,1.0061,0;6.3718,2.6572,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.569,-1.2635,0;2.3336,-2.0067,0;7.1129,3.3286,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1981,2.4508,0;.868,2.0138,0;5.3105,3.4568,0;7.0623,1.5202,0;2.8483,1.7924,0;6.24,-.2948,0;4.9036,-1.635,0;
Duplicates	DB03444_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t1.sdf