CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01411 (1582)

Formula C₂₇H₂₃N₅O₄

MW 481.51

InChIKey NBQKINXMPLXUET-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.7001

PSA 123

MR 135.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.02075

PM7_Total_Energy_ev -5735.88469

PM7_Electronic_Energy_ev -47621.82603

PM7_Dipole_Debye 6.31561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 499.95

PM7_COSMO_Volue_cubic_ang 558.39

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -5.253

PM7_Electronigativity_ev 5.253

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.7248932235421166

OPENEYE_Name ~{N}-[4-oxo-2-(2~{H}-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

SMILES c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3oc(cc4=O)c5nn[nH]n5

Canonical_SMILES O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1nn[nH]n1

InChI 1/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)/f/h28,31H

InChI_3D 1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)

AuxInfo 1/1/N:1,2,3,25,26,4,8,9,24,5,10,6,7,11,12,27,20,15,14,18,13,16,21,22,17,19,23,32,28,29,30,31,33,34,36,35/E:(2,3)(7,8)(12,13)(14,15)(29,30)(31,32)/F:1,2,3,25,26,4,8,9,24,5,10,6,7,11,12,27,20,15,14,18,13,16,21,22,17,19,23,32,29,28,31,30,33,34,36,35/E:(2,3)(7,8)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;s5;s6d7;d8s9;d10;d13s16;s11d12;;;s13s20;s19d20;s14;s15;s24;s25;s26;s19;d19;d28;s29s30;s16s23;d21;d23;s17s22;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:-.3012,13.7798,0;.6518,13.4765,0;-1.0442,13.1105,0;-4.029,2.2129,0;-3.8154,1.2353,0;-1.2669,5.8828,0;-.1019,4.5971,0;.8638,12.494,0;-.8321,12.1279,0;-3.2835,2.8879,0;-.522,6.5577,0;.643,5.272,0;-2.8647,.9252,0;-1.0531,4.9059,0;.1229,11.8147,0;-2.3242,2.5855,0;-2.1174,1.6,0;.4367,6.2558,0;;-1.6985,-.3663,0;-2.6552,-.0541,0;-.9512,.3086,0;-1.7941,4.2344,0;.3339,10.8372,0;.5449,9.8597,0;.7558,8.8822,0;.9668,7.9047,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-1.5832,3.2569,0;-3.3983,-.7233,0;-2.7462,4.5405,0;-1.1604,1.2958,0;1.1778,6.9272,0;-.4067,14.2686,0;1.0218,13.8128,0;-1.52,13.2642,0;-4.5052,2.3654,0;-4.1862,.8999,0;-1.7431,6.0351,0;.0028,4.1082,0;1.3403,12.3423,0;-1.2037,11.7933,0;-3.3902,3.3764,0;-.6289,7.0462,0;1.1185,5.1176,0;-1.5945,-.8554,0;.8227,10.9427,0;-.1548,10.7317,0;1.0336,9.9652,0;.0561,9.7542,0;1.2446,8.9877,0;.2671,8.7767,0;1.4556,8.0102,0;.4781,7.7992,0;2.0955,.1538,0;-1.1072,3.1039,0;

Duplicates DB01411

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01411.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01411.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01411.sdf

Formula	C₂₇H₂₃N₅O₄
MW	481.51
InChIKey	NBQKINXMPLXUET-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.7001
PSA	123
MR	135.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.02075
PM7_Total_Energy_ev	-5735.88469
PM7_Electronic_Energy_ev	-47621.82603
PM7_Dipole_Debye	6.31561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	499.95
PM7_COSMO_Volue_cubic_ang	558.39
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-5.253
PM7_Electronigativity_ev	5.253
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.7248932235421166
OPENEYE_Name	~{N}-[4-oxo-2-(2~{H}-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
SMILES	c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3oc(cc4=O)c5nn[nH]n5
Canonical_SMILES	O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1nn[nH]n1
InChI	1/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)/f/h28,31H
InChI_3D	1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
AuxInfo	1/1/N:1,2,3,25,26,4,8,9,24,5,10,6,7,11,12,27,20,15,14,18,13,16,21,22,17,19,23,32,28,29,30,31,33,34,36,35/E:(2,3)(7,8)(12,13)(14,15)(29,30)(31,32)/F:1,2,3,25,26,4,8,9,24,5,10,6,7,11,12,27,20,15,14,18,13,16,21,22,17,19,23,32,29,28,31,30,33,34,36,35/E:(2,3)(7,8)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;s5;s6d7;d8s9;d10;d13s16;s11d12;;;s13s20;s19d20;s14;s15;s24;s25;s26;s19;d19;d28;s29s30;s16s23;d21;d23;s17s22;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:-.3012,13.7798,0;.6518,13.4765,0;-1.0442,13.1105,0;-4.029,2.2129,0;-3.8154,1.2353,0;-1.2669,5.8828,0;-.1019,4.5971,0;.8638,12.494,0;-.8321,12.1279,0;-3.2835,2.8879,0;-.522,6.5577,0;.643,5.272,0;-2.8647,.9252,0;-1.0531,4.9059,0;.1229,11.8147,0;-2.3242,2.5855,0;-2.1174,1.6,0;.4367,6.2558,0;;-1.6985,-.3663,0;-2.6552,-.0541,0;-.9512,.3086,0;-1.7941,4.2344,0;.3339,10.8372,0;.5449,9.8597,0;.7558,8.8822,0;.9668,7.9047,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-1.5832,3.2569,0;-3.3983,-.7233,0;-2.7462,4.5405,0;-1.1604,1.2958,0;1.1778,6.9272,0;-.4067,14.2686,0;1.0218,13.8128,0;-1.52,13.2642,0;-4.5052,2.3654,0;-4.1862,.8999,0;-1.7431,6.0351,0;.0028,4.1082,0;1.3403,12.3423,0;-1.2037,11.7933,0;-3.3902,3.3764,0;-.6289,7.0462,0;1.1185,5.1176,0;-1.5945,-.8554,0;.8227,10.9427,0;-.1548,10.7317,0;1.0336,9.9652,0;.0561,9.7542,0;1.2446,8.9877,0;.2671,8.7767,0;1.4556,8.0102,0;.4781,7.7992,0;2.0955,.1538,0;-1.1072,3.1039,0;
Duplicates	DB01411
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01411.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01411.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01411.sdf