CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12108_p7 (9843)

Formula C₂₄H₂₉N₈O₂

MW 461.55

InChIKey BEUQXVWXFDOSAQ-BZRVCJNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.0887

PSA 121.57

MR 128.818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.58059

PM7_Total_Energy_ev -5411.1485

PM7_Electronic_Energy_ev -49186.90547

PM7_Dipole_Debye 7.00252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.837

PM7_LUMO_Energy_ev -4.502

PM7_COSMO_Area_square_ang 472.39

PM7_COSMO_Volue_cubic_ang 548.18

PM7_Electron_Affinity_ev 4.502

PM7_Ionization_Energy_ev 11.837

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -8.1695

PM7_Electronigativity_ev 8.1695

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 9.098940729379686

OPENEYE_Name 2-[4-[2-(2-isopropyl-5-methyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrazol-1-yl]-2-methyl-propanamide

SMILES c1cc-2c(cc1c3cnn(c3)C(C(=O)N)(C)C)OCCn4c2[nH+]c(c4)c5nc(nn5C(C)C)C

Canonical_SMILES Cc1nn(c(n1)c1cn2c([nH]1)c1ccc(cc1OCC2)c1cnn(c1)C(C(=O)N)(C)C)C(C)C

InChI 1/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)/p+1/fC24H29N8O2/h28H,25H2/q+1

InChI_3D 1S/C24H29N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14,28H,8-9H2,1-5H3,(H2,25,33)

AuxInfo 1/1/N:19,20,18,21,22,1,2,16,17,3,4,5,6,23,14,7,9,8,11,10,12,13,15,24,32,25,27,26,28,29,30,31,33,34/E:(1,2)(4,5)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s4d5s7;s3d8;d6;s8;s11;;;;s16;s14;;;;;s19s20;s15s21s22;d4;s11d12;d13s14;d14;s6s12s16;s5s24s25;s13s23s28;s15;d15;s10s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s32;s32;s26;/rC:-.1833,-1.7223,0;-.7722,-2.5306,0;-1.5832,-.7024,0;-.3065,.9518,0;1.0015,0,0;-3.3304,-4.4964,0;-.5888,-.8082,0;-1.7665,-2.4247,0;;-2.1721,-1.5107,0;-2.4236,-4.9179,0;-2.2283,-3.3117,0;-2.2317,-5.8993,0;-2.4288,-7.5049,0;3.2163,1.5672,0;-3.9717,-2.8561,0;-3.9405,-1.8566,0;-2.8518,-8.411,0;.4238,-5.3446,0;.0371,-6.705,0;2.5725,.308,0;1.9571,2.211,0;-.4497,-5.8315,0;2.2648,1.2595,0;.5008,1.5426,0;-1.7425,-4.1858,0;-2.915,-6.6294,0;-1.4453,-7.3154,0;-3.2097,-3.5037,0;1.3133,.9518,0;-1.3232,-6.3183,0;3.4256,2.545,0;3.9585,.897,0;-3.1396,-1.2578,0;.3139,-1.7752,0;-.5694,-2.9876,0;-1.786,-.2454,0;-.7821,1.1061,0;1.2949,-.4049,0;-3.7675,-4.7393,0;-4.2026,-3.2996,0;-4.4555,-2.7297,0;-4.4312,-1.9526,0;-4.1433,-1.3995,0;-2.3987,-8.6225,0;-3.3048,-8.1995,0;-3.0633,-8.8641,0;.1804,-4.9079,0;.6672,-5.7814,0;.8605,-5.1012,0;.4738,-6.4616,0;-.3997,-6.9484,0;.2805,-7.1417,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;-.6931,-5.3947,0;3.0545,2.8801,0;3.9013,2.6989,0;-1.2462,-4.2461,0;

Duplicates DB12108_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12108_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12108_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12108_p7.sdf

Formula	C₂₄H₂₉N₈O₂
MW	461.55
InChIKey	BEUQXVWXFDOSAQ-BZRVCJNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.0887
PSA	121.57
MR	128.818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.58059
PM7_Total_Energy_ev	-5411.1485
PM7_Electronic_Energy_ev	-49186.90547
PM7_Dipole_Debye	7.00252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.837
PM7_LUMO_Energy_ev	-4.502
PM7_COSMO_Area_square_ang	472.39
PM7_COSMO_Volue_cubic_ang	548.18
PM7_Electron_Affinity_ev	4.502
PM7_Ionization_Energy_ev	11.837
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-8.1695
PM7_Electronigativity_ev	8.1695
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	9.098940729379686
OPENEYE_Name	2-[4-[2-(2-isopropyl-5-methyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrazol-1-yl]-2-methyl-propanamide
SMILES	c1cc-2c(cc1c3cnn(c3)C(C(=O)N)(C)C)OCCn4c2[nH+]c(c4)c5nc(nn5C(C)C)C
Canonical_SMILES	Cc1nn(c(n1)c1cn2c([nH]1)c1ccc(cc1OCC2)c1cnn(c1)C(C(=O)N)(C)C)C(C)C
InChI	1/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)/p+1/fC24H29N8O2/h28H,25H2/q+1
InChI_3D	1S/C24H29N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14,28H,8-9H2,1-5H3,(H2,25,33)
AuxInfo	1/1/N:19,20,18,21,22,1,2,16,17,3,4,5,6,23,14,7,9,8,11,10,12,13,15,24,32,25,27,26,28,29,30,31,33,34/E:(1,2)(4,5)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s4d5s7;s3d8;d6;s8;s11;;;;s16;s14;;;;;s19s20;s15s21s22;d4;s11d12;d13s14;d14;s6s12s16;s5s24s25;s13s23s28;s15;d15;s10s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s32;s32;s26;/rC:-.1833,-1.7223,0;-.7722,-2.5306,0;-1.5832,-.7024,0;-.3065,.9518,0;1.0015,0,0;-3.3304,-4.4964,0;-.5888,-.8082,0;-1.7665,-2.4247,0;;-2.1721,-1.5107,0;-2.4236,-4.9179,0;-2.2283,-3.3117,0;-2.2317,-5.8993,0;-2.4288,-7.5049,0;3.2163,1.5672,0;-3.9717,-2.8561,0;-3.9405,-1.8566,0;-2.8518,-8.411,0;.4238,-5.3446,0;.0371,-6.705,0;2.5725,.308,0;1.9571,2.211,0;-.4497,-5.8315,0;2.2648,1.2595,0;.5008,1.5426,0;-1.7425,-4.1858,0;-2.915,-6.6294,0;-1.4453,-7.3154,0;-3.2097,-3.5037,0;1.3133,.9518,0;-1.3232,-6.3183,0;3.4256,2.545,0;3.9585,.897,0;-3.1396,-1.2578,0;.3139,-1.7752,0;-.5694,-2.9876,0;-1.786,-.2454,0;-.7821,1.1061,0;1.2949,-.4049,0;-3.7675,-4.7393,0;-4.2026,-3.2996,0;-4.4555,-2.7297,0;-4.4312,-1.9526,0;-4.1433,-1.3995,0;-2.3987,-8.6225,0;-3.3048,-8.1995,0;-3.0633,-8.8641,0;.1804,-4.9079,0;.6672,-5.7814,0;.8605,-5.1012,0;.4738,-6.4616,0;-.3997,-6.9484,0;.2805,-7.1417,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;-.6931,-5.3947,0;3.0545,2.8801,0;3.9013,2.6989,0;-1.2462,-4.2461,0;
Duplicates	DB12108_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12108_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12108_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12108_p7.sdf