CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16253_p0 (12952)

Formula C₂₆H₂₈N₆O

MW 440.55

InChIKey MCIDWGZGWVSZMK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.768

PSA 76.98

MR 139.006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.2812

PM7_Total_Energy_ev -4980.98179

PM7_Electronic_Energy_ev -45318.16415

PM7_Dipole_Debye 6.52898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 463.86

PM7_COSMO_Volue_cubic_ang 530.55

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 2.999239783733581

OPENEYE_Name 2-[6-(1~{H}-indol-4-yl)-1~{H}-indazol-4-yl]-5-[(4-isopropylpiperazin-1-yl)methyl]oxazole

SMILES c1cc(c2cc[nH]c2c1)c3cc(c4cn[nH]c4c3)c5ncc(o5)CN6CCN(CC6)C(C)C

Canonical_SMILES CC(N1CCN(CC1)Cc1cnc(o1)c1cc(cc2c1cn[nH]2)c1cccc2c1cc[nH]2)C

InChI 1/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)/f/h30H

InChI_3D 1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:23,24,1,2,3,4,9,19,20,21,22,5,6,8,7,25,26,13,17,12,10,14,11,15,16,18,29,27,28,30,31,32,33/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s4;s7;s2d10;d5s6s12;s5d11;d3s10;d6s11;d8;s14;;;s19;s20;;;s17;s23s24;s8d18;d7;s9s15;s16s28;s19s20s25;s21s22s26;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;1.7397,-1.9986,0;-.0052,-1.9976,0;.6695,-4.4904,0;4.1943,-3.8288,0;3.2858,.5023,0;1.736,-.0012,0;.8764,-3.5048,0;.868,-.4978,0;.8675,-1.4978,0;1.7393,-2.9993,0;1.736,1.0058,0;.0031,-3.0033,0;3.6957,-4.6957,0;2.6068,-3.4967,0;5.5129,-6.6161,0;3.9314,-7.3291,0;5.926,-7.5324,0;4.3445,-8.2454,0;5.1515,-10.3579,0;6.9747,-9.5359,0;4.1067,-5.6073,0;6.0631,-9.9469,0;3.521,-3.0875,0;-.3319,-4.5981,0;2.6938,1.3169,0;-.7435,-3.6791,0;4.5177,-6.5189,0;5.3438,-8.3515,0;2.7157,-4.4952,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;2.1725,-1.7482,0;-.4388,-1.7487,0;1.005,-4.8611,0;4.6914,-3.7751,0;3.7858,.5023,0;5.4748,-6.1175,0;5.9974,-6.4924,0;3.518,-7.6102,0;3.5831,-6.9704,0;6.3387,-7.25,0;6.2764,-7.8891,0;4.3798,-8.7441,0;3.8597,-8.3676,0;5.357,-10.8137,0;4.946,-9.9021,0;4.6956,-10.5634,0;6.7692,-9.0801,0;7.1802,-9.9917,0;7.4305,-9.3304,0;4.5625,-5.4018,0;3.6509,-5.8128,0;6.2686,-10.4027,0;2.8483,1.7924,0;-1.2329,-3.5763,0;

Duplicates DB16253_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p0.sdf

Formula	C₂₆H₂₈N₆O
MW	440.55
InChIKey	MCIDWGZGWVSZMK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.768
PSA	76.98
MR	139.006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.2812
PM7_Total_Energy_ev	-4980.98179
PM7_Electronic_Energy_ev	-45318.16415
PM7_Dipole_Debye	6.52898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	463.86
PM7_COSMO_Volue_cubic_ang	530.55
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	2.999239783733581
OPENEYE_Name	2-[6-(1~{H}-indol-4-yl)-1~{H}-indazol-4-yl]-5-[(4-isopropylpiperazin-1-yl)methyl]oxazole
SMILES	c1cc(c2cc[nH]c2c1)c3cc(c4cn[nH]c4c3)c5ncc(o5)CN6CCN(CC6)C(C)C
Canonical_SMILES	CC(N1CCN(CC1)Cc1cnc(o1)c1cc(cc2c1cn[nH]2)c1cccc2c1cc[nH]2)C
InChI	1/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)/f/h30H
InChI_3D	1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:23,24,1,2,3,4,9,19,20,21,22,5,6,8,7,25,26,13,17,12,10,14,11,15,16,18,29,27,28,30,31,32,33/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s4;s7;s2d10;d5s6s12;s5d11;d3s10;d6s11;d8;s14;;;s19;s20;;;s17;s23s24;s8d18;d7;s9s15;s16s28;s19s20s25;s21s22s26;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;1.7397,-1.9986,0;-.0052,-1.9976,0;.6695,-4.4904,0;4.1943,-3.8288,0;3.2858,.5023,0;1.736,-.0012,0;.8764,-3.5048,0;.868,-.4978,0;.8675,-1.4978,0;1.7393,-2.9993,0;1.736,1.0058,0;.0031,-3.0033,0;3.6957,-4.6957,0;2.6068,-3.4967,0;5.5129,-6.6161,0;3.9314,-7.3291,0;5.926,-7.5324,0;4.3445,-8.2454,0;5.1515,-10.3579,0;6.9747,-9.5359,0;4.1067,-5.6073,0;6.0631,-9.9469,0;3.521,-3.0875,0;-.3319,-4.5981,0;2.6938,1.3169,0;-.7435,-3.6791,0;4.5177,-6.5189,0;5.3438,-8.3515,0;2.7157,-4.4952,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;2.1725,-1.7482,0;-.4388,-1.7487,0;1.005,-4.8611,0;4.6914,-3.7751,0;3.7858,.5023,0;5.4748,-6.1175,0;5.9974,-6.4924,0;3.518,-7.6102,0;3.5831,-6.9704,0;6.3387,-7.25,0;6.2764,-7.8891,0;4.3798,-8.7441,0;3.8597,-8.3676,0;5.357,-10.8137,0;4.946,-9.9021,0;4.6956,-10.5634,0;6.7692,-9.0801,0;7.1802,-9.9917,0;7.4305,-9.3304,0;4.5625,-5.4018,0;3.6509,-5.8128,0;6.2686,-10.4027,0;2.8483,1.7924,0;-1.2329,-3.5763,0;
Duplicates	DB16253_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p0.sdf