CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08310 (7895)

Formula C₁₉H₂₅N₃O₄

MW 359.42

InChIKey QDDZLTVSNABZIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.7191

PSA 86.88

MR 100.963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.26608

PM7_Total_Energy_ev -4409.21101

PM7_Electronic_Energy_ev -36267.61347

PM7_Dipole_Debye 6.62101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 379.54

PM7_COSMO_Volue_cubic_ang 440.53

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 2.8381460559218006

OPENEYE_Name ~{N}-[(2~{R})-2-[(2~{S})-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-~{N}-hydroxy-formamide

SMILES c1ccc2c(c1)nc(o2)C3CCCN3C(=O)C(CCCC)CN(C=O)O

Canonical_SMILES CCCC[C@@H](C(=O)N1CCC[C@H]1c1nc2c(o1)cccc2)CN(C=O)O

InChI 1/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3

InChI_3D 1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1

AuxInfo 1/0/N:14,15,16,1,2,10,17,3,11,4,12,18,8,19,5,13,6,7,9,20,22,21,23,24,26,25/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s14;s15;s16;;s9s17s18;s5d7;s9s12s13;s8s18;d8;d9;s6s7;s22;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.7595,3.2417,0;6.7356,2.3064,0;5.8461,-.9026,0;4.9318,-.4938,0;6.5145,-.1589,0;5.0358,.5024,0;9.394,5.4581,0;8.5831,4.8729,0;7.7722,4.2877,0;6.9613,3.7025,0;5.3395,2.5321,0;6.1504,3.1173,0;2.6938,-.3125,0;6.0187,.71,0;4.7544,3.343,0;3.1743,4.0526,0;7.7305,2.4077,0;2.6938,1.3169,0;5.164,4.2553,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.5547,2.7856,0;5.5957,-1.3355,0;6.2506,-1.1965,0;4.4428,-.3898,0;4.7769,-.9692,0;6.8486,-.5309,0;6.9199,.1337,0;4.9838,.9997,0;9.6866,5.0526,0;9.1014,5.8635,0;9.7995,5.7506,0;8.2905,5.2783,0;8.8757,4.4674,0;7.4796,4.6931,0;8.0648,3.8822,0;6.6687,4.1079,0;7.2539,3.297,0;4.9341,2.2395,0;5.6321,2.1267,0;5.8578,3.5228,0;4.8714,4.6607,0;

Duplicates DB08310

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08310.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08310.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08310.sdf

Formula	C₁₉H₂₅N₃O₄
MW	359.42
InChIKey	QDDZLTVSNABZIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.7191
PSA	86.88
MR	100.963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.26608
PM7_Total_Energy_ev	-4409.21101
PM7_Electronic_Energy_ev	-36267.61347
PM7_Dipole_Debye	6.62101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	379.54
PM7_COSMO_Volue_cubic_ang	440.53
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	2.8381460559218006
OPENEYE_Name	~{N}-[(2~{R})-2-[(2~{S})-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-~{N}-hydroxy-formamide
SMILES	c1ccc2c(c1)nc(o2)C3CCCN3C(=O)C(CCCC)CN(C=O)O
Canonical_SMILES	CCCC[C@@H](C(=O)N1CCC[C@H]1c1nc2c(o1)cccc2)CN(C=O)O
InChI	1/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3
InChI_3D	1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1
AuxInfo	1/0/N:14,15,16,1,2,10,17,3,11,4,12,18,8,19,5,13,6,7,9,20,22,21,23,24,26,25/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s14;s15;s16;;s9s17s18;s5d7;s9s12s13;s8s18;d8;d9;s6s7;s22;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.7595,3.2417,0;6.7356,2.3064,0;5.8461,-.9026,0;4.9318,-.4938,0;6.5145,-.1589,0;5.0358,.5024,0;9.394,5.4581,0;8.5831,4.8729,0;7.7722,4.2877,0;6.9613,3.7025,0;5.3395,2.5321,0;6.1504,3.1173,0;2.6938,-.3125,0;6.0187,.71,0;4.7544,3.343,0;3.1743,4.0526,0;7.7305,2.4077,0;2.6938,1.3169,0;5.164,4.2553,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.5547,2.7856,0;5.5957,-1.3355,0;6.2506,-1.1965,0;4.4428,-.3898,0;4.7769,-.9692,0;6.8486,-.5309,0;6.9199,.1337,0;4.9838,.9997,0;9.6866,5.0526,0;9.1014,5.8635,0;9.7995,5.7506,0;8.2905,5.2783,0;8.8757,4.4674,0;7.4796,4.6931,0;8.0648,3.8822,0;6.6687,4.1079,0;7.2539,3.297,0;4.9341,2.2395,0;5.6321,2.1267,0;5.8578,3.5228,0;4.8714,4.6607,0;
Duplicates	DB08310
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08310.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08310.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08310.sdf