CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03159 (3433)

Formula C₂₁H₁₇N₃O

MW 327.38

InChIKey GAVRMVQHHVMXFD-KCXCKTAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 5.5058

PSA 88.06

MR 103.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.13834

PM7_Total_Energy_ev -3660.15499

PM7_Electronic_Energy_ev -27351.6051

PM7_Dipole_Debye 27.97407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.582

PM7_LUMO_Energy_ev -1.972

PM7_COSMO_Area_square_ang 353.66

PM7_COSMO_Volue_cubic_ang 389.23

PM7_Electron_Affinity_ev 1.972

PM7_Ionization_Energy_ev 6.582

PM7_Energy_Gap_ev 4.61

PM7_Global_Hardness_ev 2.305

PM7_Global_Softness_ev 0.43383947939262474

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -0.57625

PM7_Electrophilicity_ev 3.9680540130151845

OPENEYE_Name 2-[5-[amino(azaniumylidene)methyl]-1~{H}-indol-2-yl]-6-phenyl-phenolate

SMILES c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N

Canonical_SMILES Oc1c(cccc1c1cc2c([nH]1)ccc(c2)C(=[NH2])N)c1ccccc1

InChI 1/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)/f/h25h,22-23H2

InChI_3D 1S/C21H18N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,22-23H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,17,13,15,16,18,20,19,21,23,24,22,25/E:(2,3)(5,6)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNN+O-HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;s11s12;d5s6;s7s14;d8;s9d11;s10d13;d15s16;d12s16;s17;s18s20;s21;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s24;s24;/rC:7.3117,-2.9587,0;6.3117,-2.9675,0;7.809,-2.0911,0;5.7858,1.3745,0;5.8039,-2.1,0;7.3013,-1.2236,0;6.2909,.5114,0;4.7858,1.3744,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2961,-1.2236,0;5.791,-.3606,0;4.2858,.5024,0;;1.736,1.0058,0;4.7859,-.3696,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2885,-1.2371,0;7.5642,-3.3902,0;6.0649,-3.4024,0;8.309,-2.0889,0;6.0345,1.8083,0;5.3039,-2.1045,0;7.55,-.7898,0;6.7909,.5137,0;4.5351,1.807,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;

Duplicates DB03159

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03159.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03159.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03159.sdf

Formula	C₂₁H₁₇N₃O
MW	327.38
InChIKey	GAVRMVQHHVMXFD-KCXCKTAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	5.5058
PSA	88.06
MR	103.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.13834
PM7_Total_Energy_ev	-3660.15499
PM7_Electronic_Energy_ev	-27351.6051
PM7_Dipole_Debye	27.97407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.582
PM7_LUMO_Energy_ev	-1.972
PM7_COSMO_Area_square_ang	353.66
PM7_COSMO_Volue_cubic_ang	389.23
PM7_Electron_Affinity_ev	1.972
PM7_Ionization_Energy_ev	6.582
PM7_Energy_Gap_ev	4.61
PM7_Global_Hardness_ev	2.305
PM7_Global_Softness_ev	0.43383947939262474
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-0.57625
PM7_Electrophilicity_ev	3.9680540130151845
OPENEYE_Name	2-[5-[amino(azaniumylidene)methyl]-1~{H}-indol-2-yl]-6-phenyl-phenolate
SMILES	c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
Canonical_SMILES	Oc1c(cccc1c1cc2c([nH]1)ccc(c2)C(=[NH2])N)c1ccccc1
InChI	1/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)/f/h25h,22-23H2
InChI_3D	1S/C21H18N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,22-23H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,17,13,15,16,18,20,19,21,23,24,22,25/E:(2,3)(5,6)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNN+O-HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;s11s12;d5s6;s7s14;d8;s9d11;s10d13;d15s16;d12s16;s17;s18s20;s21;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s24;s24;/rC:7.3117,-2.9587,0;6.3117,-2.9675,0;7.809,-2.0911,0;5.7858,1.3745,0;5.8039,-2.1,0;7.3013,-1.2236,0;6.2909,.5114,0;4.7858,1.3744,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.2961,-1.2236,0;5.791,-.3606,0;4.2858,.5024,0;;1.736,1.0058,0;4.7859,-.3696,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2885,-1.2371,0;7.5642,-3.3902,0;6.0649,-3.4024,0;8.309,-2.0889,0;6.0345,1.8083,0;5.3039,-2.1045,0;7.55,-.7898,0;6.7909,.5137,0;4.5351,1.807,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;
Duplicates	DB03159
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03159.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03159.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03159.sdf