CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17029 (13273)

Formula C₂₄H₁₈N₄O

MW 378.43

InChIKey VWVYILCFSYNJHF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 4

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 3.74

logP 4.92528

PSA 62.75

MR 119.289

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.35239

PM7_Total_Energy_ev -4228.0608

PM7_Electronic_Energy_ev -36774.12171

PM7_Dipole_Debye 5.78068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 370.07

PM7_COSMO_Volue_cubic_ang 439.71

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 2.8087568359375

OPENEYE_Name 3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

SMILES C(#N)CCn1c2ccccc2c3c1c4c(c5ccccc5n4C)c6c3CNC6=O

Canonical_SMILES N#CCCn1c2ccccc2c2c1c1c(c3c2CNC3=O)c2c(n1C)cccc2

InChI 1/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)

AuxInfo 1/1/N:22,2,3,4,5,23,6,7,8,9,1,24,21,10,11,15,16,17,13,12,14,18,19,20,25,28,26,27,29/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;d6;d7;s10;s11;d12;d13s14;d8s10;d9s11;s12;s13d18;s14;s15;;s1;s23;t1;s16s18s22;s17s19s24;s20s21;d20;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:;3.5352,5.0924,0;5.0741,-2.1473,0;2.5407,4.9879,0;4.123,-2.4563,0;4.123,4.2834,0;5.282,-1.1691,0;2.134,4.0743,0;3.3799,-1.7872,0;3.7163,3.3698,0;4.5388,-.5,0;4.123,2.4563,0;4.5388,.5,0;5.0741,2.1473,0;5.282,1.1691,0;2.7218,3.2653,0;3.5878,-.809,0;3.3799,1.7872,0;3.5878,.809,0;5.9401,2.6473,0;6.2765,1.0646,0;1.6003,1.8804,0;1,0,0;2,0,0;-1,0,0;2.5138,2.2872,0;3,0,0;6.6832,1.9782,0;6.0446,3.6418,0;3.7386,5.5492,0;5.4456,-2.4818,0;2.2468,5.3924,0;4.0191,-2.9454,0;4.6203,4.3356,0;5.7575,-1.0146,0;1.6367,4.0221,0;2.9043,-1.9417,0;6.752,.9101,0;6.1726,.5755,0;1.8037,1.4237,0;1.3969,2.3372,0;1.1435,1.6771,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;7.1723,2.0821,0;

Duplicates DB17029

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17029.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17029.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17029.sdf

Formula	C₂₄H₁₈N₄O
MW	378.43
InChIKey	VWVYILCFSYNJHF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	4
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	3.74
logP	4.92528
PSA	62.75
MR	119.289
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.35239
PM7_Total_Energy_ev	-4228.0608
PM7_Electronic_Energy_ev	-36774.12171
PM7_Dipole_Debye	5.78068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	370.07
PM7_COSMO_Volue_cubic_ang	439.71
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	2.8087568359375
OPENEYE_Name	3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile
SMILES	C(#N)CCn1c2ccccc2c3c1c4c(c5ccccc5n4C)c6c3CNC6=O
Canonical_SMILES	N#CCCn1c2ccccc2c2c1c1c(c3c2CNC3=O)c2c(n1C)cccc2
InChI	1/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
AuxInfo	1/1/N:22,2,3,4,5,23,6,7,8,9,1,24,21,10,11,15,16,17,13,12,14,18,19,20,25,28,26,27,29/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;d6;d7;s10;s11;d12;d13s14;d8s10;d9s11;s12;s13d18;s14;s15;;s1;s23;t1;s16s18s22;s17s19s24;s20s21;d20;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:;3.5352,5.0924,0;5.0741,-2.1473,0;2.5407,4.9879,0;4.123,-2.4563,0;4.123,4.2834,0;5.282,-1.1691,0;2.134,4.0743,0;3.3799,-1.7872,0;3.7163,3.3698,0;4.5388,-.5,0;4.123,2.4563,0;4.5388,.5,0;5.0741,2.1473,0;5.282,1.1691,0;2.7218,3.2653,0;3.5878,-.809,0;3.3799,1.7872,0;3.5878,.809,0;5.9401,2.6473,0;6.2765,1.0646,0;1.6003,1.8804,0;1,0,0;2,0,0;-1,0,0;2.5138,2.2872,0;3,0,0;6.6832,1.9782,0;6.0446,3.6418,0;3.7386,5.5492,0;5.4456,-2.4818,0;2.2468,5.3924,0;4.0191,-2.9454,0;4.6203,4.3356,0;5.7575,-1.0146,0;1.6367,4.0221,0;2.9043,-1.9417,0;6.752,.9101,0;6.1726,.5755,0;1.8037,1.4237,0;1.3969,2.3372,0;1.1435,1.6771,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;7.1723,2.0821,0;
Duplicates	DB17029
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17029.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17029.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17029.sdf