CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12191_t1 (9934)

Formula C₂₀H₁₉N₃O

MW 317.39

InChIKey BELKGVZAXTUUHW-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 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.0472

PSA 56.6

MR 98.6751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.60464

PM7_Total_Energy_ev -3564.16888

PM7_Electronic_Energy_ev -27287.52515

PM7_Dipole_Debye 1.88912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.854

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 352.22

PM7_COSMO_Volue_cubic_ang 389.77

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 7.854

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 2.7375975111174866

OPENEYE_Name 2-[4-methoxy-5-[(~{E})-(3-methyl-5-methylene-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]-1~{H}-indole

SMILES c1ccc2c(c1)cc([nH]2)c3cc(c([nH]3)C=c4c(cc(=C)[nH]4)C)OC

Canonical_SMILES COc1cc([nH]c1/C=c1/[nH]c(=C)cc1C)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/h4-11,21-23H,2H2,1,3H3

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/h4-11,21-23H,2H2,1,3H3/b16-10+

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;d6;d4s7;d5;s8;s6;;s10d13;s13;d15;w11s16;s8;d12;;s14s16;s9s10;s11s12;s15s20;s1;s2;s3;s4;s5;s6;s13;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;6.8745,-3.1642,0;1.736,-.0012,0;7.2789,-2.248,0;1.736,1.0058,0;3.2858,.5023,0;6.534,-1.5785,0;5.88,-3.0604,0;4.871,1.3131,0;4.2858,.5024,0;5.8237,1.0041,0;5.8266,.0025,0;6.6367,-.5837,0;8.2566,-2.0381,0;5.2136,-3.806,0;6.5255,2.5876,0;4.8714,-.3087,0;2.6938,1.3169,0;5.6655,-2.0833,0;6.6317,1.5932,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.1254,-3.5968,0;4.7157,1.7884,0;7.0931,-.3795,0;8.1516,-1.5492,0;8.3616,-2.5269,0;8.7455,-1.9331,0;5.3699,-4.2809,0;4.7242,-3.7038,0;7.0227,2.6407,0;6.0283,2.5345,0;6.4724,3.0848,0;4.7164,-.7841,0;2.8483,1.7924,0;5.2077,-1.8821,0;

Duplicates DB12191_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t1.sdf

Formula	C₂₀H₁₉N₃O
MW	317.39
InChIKey	BELKGVZAXTUUHW-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	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.0472
PSA	56.6
MR	98.6751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.60464
PM7_Total_Energy_ev	-3564.16888
PM7_Electronic_Energy_ev	-27287.52515
PM7_Dipole_Debye	1.88912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.854
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	352.22
PM7_COSMO_Volue_cubic_ang	389.77
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	7.854
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	2.7375975111174866
OPENEYE_Name	2-[4-methoxy-5-[(~{E})-(3-methyl-5-methylene-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]-1~{H}-indole
SMILES	c1ccc2c(c1)cc([nH]2)c3cc(c([nH]3)C=c4c(cc(=C)[nH]4)C)OC
Canonical_SMILES	COc1cc([nH]c1/C=c1/[nH]c(=C)cc1C)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/h4-11,21-23H,2H2,1,3H3
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/h4-11,21-23H,2H2,1,3H3/b16-10+
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;d6;d4s7;d5;s8;s6;;s10d13;s13;d15;w11s16;s8;d12;;s14s16;s9s10;s11s12;s15s20;s1;s2;s3;s4;s5;s6;s13;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;6.8745,-3.1642,0;1.736,-.0012,0;7.2789,-2.248,0;1.736,1.0058,0;3.2858,.5023,0;6.534,-1.5785,0;5.88,-3.0604,0;4.871,1.3131,0;4.2858,.5024,0;5.8237,1.0041,0;5.8266,.0025,0;6.6367,-.5837,0;8.2566,-2.0381,0;5.2136,-3.806,0;6.5255,2.5876,0;4.8714,-.3087,0;2.6938,1.3169,0;5.6655,-2.0833,0;6.6317,1.5932,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.1254,-3.5968,0;4.7157,1.7884,0;7.0931,-.3795,0;8.1516,-1.5492,0;8.3616,-2.5269,0;8.7455,-1.9331,0;5.3699,-4.2809,0;4.7242,-3.7038,0;7.0227,2.6407,0;6.0283,2.5345,0;6.4724,3.0848,0;4.7164,-.7841,0;2.8483,1.7924,0;5.2077,-1.8821,0;
Duplicates	DB12191_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12191_t1.sdf