CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12191_t0 (9933)

Formula C₂₀H₁₉N₃O

MW 317.39

InChIKey RFTSSZJZXOSICM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.9225

PSA 53.17

MR 101.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.34883

PM7_Total_Energy_ev -3564.23492

PM7_Electronic_Energy_ev -27169.72277

PM7_Dipole_Debye 4.7377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 354.54

PM7_COSMO_Volue_cubic_ang 386.89

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 6.815

PM7_Global_Hardness_ev 3.4075

PM7_Global_Softness_ev 0.293470286133529

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -0.851875

PM7_Electrophilicity_ev 3.3058345194424064

OPENEYE_Name 2-[(5~{Z})-5-[(3,5-dimethyl-1~{H}-pyrrol-2-yl)methylene]-4-methoxy-pyrrol-2-yl]-1~{H}-indole

SMILES c1ccc2c(c1)cc([nH]2)C3=NC(=Cc4c(cc([nH]4)C)C)C(=C3)OC

Canonical_SMILES COC1=CC(=N/C/1=Cc1[nH]c(cc1C)C)c1cc2c([nH]1)cccc2

InChI 1/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3

InChI_3D 1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10-

AuxInfo 1/0/N:18,19,20,1,2,3,4,6,5,17,13,8,12,7,9,11,10,14,16,15,23,22,21,24/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;s6;d4s7;d5;d8;d6;;s10s13;d13;s15;s11w16;s8;s12;;d14s16;s9s10;s11s12;s15s20;s1;s2;s3;s4;s5;s6;s13;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;6.797,4.9153,0;1.736,-.0012,0;7.2015,3.9991,0;1.736,1.0058,0;3.2858,.5023,0;6.4567,3.3295,0;5.8025,4.8113,0;4.8711,-.3084,0;4.2858,.5024,0;5.8237,.0008,0;5.8265,1.0024,0;6.6365,1.5887,0;8.1792,3.7893,0;5.136,5.5568,0;7.546,-.1829,0;4.8713,1.3135,0;2.6938,1.3169,0;5.5881,3.8342,0;6.6318,-.5883,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.0478,5.3478,0;4.7158,-.7836,0;7.093,1.3846,0;8.0743,3.3004,0;8.2841,4.2781,0;8.6681,3.6844,0;5.5088,5.8901,0;4.7633,5.2236,0;4.8028,5.9296,0;7.3433,.2741,0;7.7487,-.64,0;8.0031,.0197,0;2.8483,1.7924,0;5.1303,3.6329,0;

Duplicates DB12191_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t0.sdf

Formula	C₂₀H₁₉N₃O
MW	317.39
InChIKey	RFTSSZJZXOSICM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.9225
PSA	53.17
MR	101.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.34883
PM7_Total_Energy_ev	-3564.23492
PM7_Electronic_Energy_ev	-27169.72277
PM7_Dipole_Debye	4.7377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	354.54
PM7_COSMO_Volue_cubic_ang	386.89
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	6.815
PM7_Global_Hardness_ev	3.4075
PM7_Global_Softness_ev	0.293470286133529
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-0.851875
PM7_Electrophilicity_ev	3.3058345194424064
OPENEYE_Name	2-[(5~{Z})-5-[(3,5-dimethyl-1~{H}-pyrrol-2-yl)methylene]-4-methoxy-pyrrol-2-yl]-1~{H}-indole
SMILES	c1ccc2c(c1)cc([nH]2)C3=NC(=Cc4c(cc([nH]4)C)C)C(=C3)OC
Canonical_SMILES	COC1=CC(=N/C/1=Cc1[nH]c(cc1C)C)c1cc2c([nH]1)cccc2
InChI	1/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3
InChI_3D	1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10-
AuxInfo	1/0/N:18,19,20,1,2,3,4,6,5,17,13,8,12,7,9,11,10,14,16,15,23,22,21,24/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;s6;d4s7;d5;d8;d6;;s10s13;d13;s15;s11w16;s8;s12;;d14s16;s9s10;s11s12;s15s20;s1;s2;s3;s4;s5;s6;s13;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;6.797,4.9153,0;1.736,-.0012,0;7.2015,3.9991,0;1.736,1.0058,0;3.2858,.5023,0;6.4567,3.3295,0;5.8025,4.8113,0;4.8711,-.3084,0;4.2858,.5024,0;5.8237,.0008,0;5.8265,1.0024,0;6.6365,1.5887,0;8.1792,3.7893,0;5.136,5.5568,0;7.546,-.1829,0;4.8713,1.3135,0;2.6938,1.3169,0;5.5881,3.8342,0;6.6318,-.5883,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.0478,5.3478,0;4.7158,-.7836,0;7.093,1.3846,0;8.0743,3.3004,0;8.2841,4.2781,0;8.6681,3.6844,0;5.5088,5.8901,0;4.7633,5.2236,0;4.8028,5.9296,0;7.3433,.2741,0;7.7487,-.64,0;8.0031,.0197,0;2.8483,1.7924,0;5.1303,3.6329,0;
Duplicates	DB12191_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t0.sdf