CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00969 (1139)

Formula C₁₇H₁₈N₄O

MW 294.36

InChIKey JSWZEAMFRNKZNL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.3462

PSA 53.92

MR 89.4632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.33736

PM7_Total_Energy_ev -3370.66354

PM7_Electronic_Energy_ev -25810.90378

PM7_Dipole_Debye 4.95696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 307.41

PM7_COSMO_Volue_cubic_ang 355.53

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.1540728508984945

OPENEYE_Name 5-methyl-2-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one

SMILES c1ccc2c(c1)c3c(n2C)CCN(C3=O)Cc4c([nH]cn4)C

Canonical_SMILES O=C1N(CCc2c1c1ccccc1n2C)Cc1nc[nH]c1C

InChI 1/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,2,3,4,13,14,17,5,11,6,10,8,9,7,12,19,18,20,21,22/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d7;;d10;s7;s9;s13;s11;;s10;d5s10;s5s11;s8s9s16;s12s14s17;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.5937,-3.9724,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;5.9474,-2.4849,0;6.943,-2.3909,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;7.4495,-1.5286,0;2.4652,2.122,0;5.2851,-1.7356,0;5.7314,-3.4627,0;7.3457,-3.3065,0;2.4666,1.122,0;4.6229,-.9863,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;6.6414,-4.4701,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;7.0184,-1.2754,0;7.8806,-1.7819,0;7.7027,-1.0975,0;1.9652,2.1213,0;2.9652,2.1227,0;2.4645,2.622,0;4.9105,-2.0667,0;5.6598,-1.4045,0;7.8341,-3.4135,0;

Duplicates DB00969

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00969.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00969.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00969.sdf

Formula	C₁₇H₁₈N₄O
MW	294.36
InChIKey	JSWZEAMFRNKZNL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.3462
PSA	53.92
MR	89.4632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.33736
PM7_Total_Energy_ev	-3370.66354
PM7_Electronic_Energy_ev	-25810.90378
PM7_Dipole_Debye	4.95696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	307.41
PM7_COSMO_Volue_cubic_ang	355.53
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.1540728508984945
OPENEYE_Name	5-methyl-2-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
SMILES	c1ccc2c(c1)c3c(n2C)CCN(C3=O)Cc4c([nH]cn4)C
Canonical_SMILES	O=C1N(CCc2c1c1ccccc1n2C)Cc1nc[nH]c1C
InChI	1/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,2,3,4,13,14,17,5,11,6,10,8,9,7,12,19,18,20,21,22/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d7;;d10;s7;s9;s13;s11;;s10;d5s10;s5s11;s8s9s16;s12s14s17;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.5937,-3.9724,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;5.9474,-2.4849,0;6.943,-2.3909,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;7.4495,-1.5286,0;2.4652,2.122,0;5.2851,-1.7356,0;5.7314,-3.4627,0;7.3457,-3.3065,0;2.4666,1.122,0;4.6229,-.9863,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;6.6414,-4.4701,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;7.0184,-1.2754,0;7.8806,-1.7819,0;7.7027,-1.0975,0;1.9652,2.1213,0;2.9652,2.1227,0;2.4645,2.622,0;4.9105,-2.0667,0;5.6598,-1.4045,0;7.8341,-3.4135,0;
Duplicates	DB00969
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00969.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00969.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00969.sdf