CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12174 (9913)

Formula C₂₄H₂₆N₄O₄

MW 434.49

InChIKey PLIVFNIUGLLCEK-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.6619

PSA 105.6

MR 122.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.44358

PM7_Total_Energy_ev -5221.22386

PM7_Electronic_Energy_ev -47320.19981

PM7_Dipole_Debye 6.68746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 433.28

PM7_COSMO_Volue_cubic_ang 521.28

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 2.922756652331676

OPENEYE_Name 7-[4-(3-ethynylanilino)-7-methoxy-quinazolin-6-yl]oxyheptanehydroxamic acid

SMILES C#Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCOc1cc2c(ncnc2cc1OC)Nc1cccc(c1)C#C

InChI 1/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)/f/h27-28H

InChI_3D 1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)

AuxInfo 1/1/N:1,18,2,21,22,20,23,3,4,5,19,24,6,7,8,9,10,13,11,12,15,14,17,16,25,26,27,28,29,30,31,32/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;s2s4d6;d7;d8s11;d5s6;s7;s8d14;s11;;;s17;s19;s20;s21;s22;s23;d9s12;s9d16;s13s16;s17;d17;s28;s15s18;s14s24;s1;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:4.3488,-5.5068,0;4.3474,-4.5068,0;5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;3.4756,-3.0041,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;4.3461,-3.5068,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;2.6038,-.4989,0;-6.9326,2.9899,0;-.8704,2.5031,0;-6.0658,2.4911,0;-5.1991,1.9924,0;-4.3323,1.4937,0;-3.4656,.9949,0;-2.5988,.4962,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-6.9341,3.9899,0;-7.7979,2.4886,0;-7.8008,4.4886,0;-.8675,1.5031,0;-.8653,-.5013,0;4.3495,-6.0068,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;3.0433,-3.2553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-6.3152,2.0577,0;-5.8165,2.9245,0;-5.4484,1.559,0;-4.9497,2.4258,0;-4.5817,1.0603,0;-4.083,1.927,0;-3.7149,.5616,0;-3.2162,1.4283,0;-2.8482,.0628,0;-2.3494,.9296,0;-1.9814,-.4359,0;-1.4827,.4308,0;2.1707,-1.7489,0;-6.5014,4.2405,0;-7.8015,4.9886,0;

Duplicates DB12174

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12174.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12174.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12174.sdf

Formula	C₂₄H₂₆N₄O₄
MW	434.49
InChIKey	PLIVFNIUGLLCEK-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.6619
PSA	105.6
MR	122.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.44358
PM7_Total_Energy_ev	-5221.22386
PM7_Electronic_Energy_ev	-47320.19981
PM7_Dipole_Debye	6.68746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	433.28
PM7_COSMO_Volue_cubic_ang	521.28
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	2.922756652331676
OPENEYE_Name	7-[4-(3-ethynylanilino)-7-methoxy-quinazolin-6-yl]oxyheptanehydroxamic acid
SMILES	C#Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCOc1cc2c(ncnc2cc1OC)Nc1cccc(c1)C#C
InChI	1/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)/f/h27-28H
InChI_3D	1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)
AuxInfo	1/1/N:1,18,2,21,22,20,23,3,4,5,19,24,6,7,8,9,10,13,11,12,15,14,17,16,25,26,27,28,29,30,31,32/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;s2s4d6;d7;d8s11;d5s6;s7;s8d14;s11;;;s17;s19;s20;s21;s22;s23;d9s12;s9d16;s13s16;s17;d17;s28;s15s18;s14s24;s1;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:4.3488,-5.5068,0;4.3474,-4.5068,0;5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;3.4756,-3.0041,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;4.3461,-3.5068,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;2.6038,-.4989,0;-6.9326,2.9899,0;-.8704,2.5031,0;-6.0658,2.4911,0;-5.1991,1.9924,0;-4.3323,1.4937,0;-3.4656,.9949,0;-2.5988,.4962,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-6.9341,3.9899,0;-7.7979,2.4886,0;-7.8008,4.4886,0;-.8675,1.5031,0;-.8653,-.5013,0;4.3495,-6.0068,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;3.0433,-3.2553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-6.3152,2.0577,0;-5.8165,2.9245,0;-5.4484,1.559,0;-4.9497,2.4258,0;-4.5817,1.0603,0;-4.083,1.927,0;-3.7149,.5616,0;-3.2162,1.4283,0;-2.8482,.0628,0;-2.3494,.9296,0;-1.9814,-.4359,0;-1.4827,.4308,0;2.1707,-1.7489,0;-6.5014,4.2405,0;-7.8015,4.9886,0;
Duplicates	DB12174
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12174.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12174.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12174.sdf