CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07586 (7053)

Formula C₂₄H₂₃N₃O₄

MW 417.46

InChIKey DOPFUKKMSDUVTQ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.199

PSA 98.74

MR 117.874

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.79867

PM7_Total_Energy_ev -4996.9073

PM7_Electronic_Energy_ev -40120.02071

PM7_Dipole_Debye 5.38148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 445.97

PM7_COSMO_Volue_cubic_ang 495.01

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.1399368766723423

OPENEYE_Name 3-[4-(hydroxycarbamoyl)phenyl]-~{N},~{N}-dimethyl-5-[(4-methylbenzoyl)amino]benzamide

SMILES c1cc(ccc1c2cc(cc(c2)NC(=O)c3ccc(cc3)C)C(=O)N(C)C)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)c1cc(NC(=O)c2ccc(cc2)C)cc(c1)C(=O)N(C)C

InChI 1/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:22,23,24,7,8,5,6,1,2,3,4,9,10,11,17,12,15,14,13,16,18,19,20,21,25,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s5d6;s9d11;s7d8;d10s11;s15;s14;s16;s17;;;s18s19;s20;s21s23s24;d19;d20;d21;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3369,-2.5115,0;3.4673,-4.0128,0;5.2067,-3.0154,0;4.3371,-4.5167,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;3.4716,-3.0128,0;-.8697,-2.5013,0;5.2112,-4.0205,0;.8743,-2.509,0;2.6063,-2.5115,0;0,3.0104,0;-2.3878,-3.3719,0;6.0765,-4.5217,0;-3.2581,-4.8694,0;-1.5261,-4.8744,0;1.7396,-3.0103,0;-.866,3.5104,0;-2.3907,-4.3719,0;2.6078,-1.5115,0;.866,3.5104,0;-3.2523,-2.8694,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3369,-2.0115,0;3.0335,-4.2615,0;5.6394,-2.7647,0;4.3349,-5.0166,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;6.3271,-4.0891,0;5.8259,-4.9544,0;6.5092,-4.7724,0;-3.5069,-4.4356,0;-3.0094,-5.3031,0;-3.6919,-5.1181,0;-1.7773,-5.3067,0;-1.2748,-4.4421,0;-1.0938,-5.1257,0;1.7388,-3.5103,0;-1.299,3.2604,0;-1.299,4.7604,0;

Duplicates DB07586

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07586.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07586.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07586.sdf

Formula	C₂₄H₂₃N₃O₄
MW	417.46
InChIKey	DOPFUKKMSDUVTQ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.199
PSA	98.74
MR	117.874
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.79867
PM7_Total_Energy_ev	-4996.9073
PM7_Electronic_Energy_ev	-40120.02071
PM7_Dipole_Debye	5.38148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	445.97
PM7_COSMO_Volue_cubic_ang	495.01
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.1399368766723423
OPENEYE_Name	3-[4-(hydroxycarbamoyl)phenyl]-~{N},~{N}-dimethyl-5-[(4-methylbenzoyl)amino]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)NC(=O)c3ccc(cc3)C)C(=O)N(C)C)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)c1cc(NC(=O)c2ccc(cc2)C)cc(c1)C(=O)N(C)C
InChI	1/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:22,23,24,7,8,5,6,1,2,3,4,9,10,11,17,12,15,14,13,16,18,19,20,21,25,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s5d6;s9d11;s7d8;d10s11;s15;s14;s16;s17;;;s18s19;s20;s21s23s24;d19;d20;d21;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3369,-2.5115,0;3.4673,-4.0128,0;5.2067,-3.0154,0;4.3371,-4.5167,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;3.4716,-3.0128,0;-.8697,-2.5013,0;5.2112,-4.0205,0;.8743,-2.509,0;2.6063,-2.5115,0;0,3.0104,0;-2.3878,-3.3719,0;6.0765,-4.5217,0;-3.2581,-4.8694,0;-1.5261,-4.8744,0;1.7396,-3.0103,0;-.866,3.5104,0;-2.3907,-4.3719,0;2.6078,-1.5115,0;.866,3.5104,0;-3.2523,-2.8694,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3369,-2.0115,0;3.0335,-4.2615,0;5.6394,-2.7647,0;4.3349,-5.0166,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;6.3271,-4.0891,0;5.8259,-4.9544,0;6.5092,-4.7724,0;-3.5069,-4.4356,0;-3.0094,-5.3031,0;-3.6919,-5.1181,0;-1.7773,-5.3067,0;-1.2748,-4.4421,0;-1.0938,-5.1257,0;1.7388,-3.5103,0;-1.299,3.2604,0;-1.299,4.7604,0;
Duplicates	DB07586
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07586.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07586.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07586.sdf