CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15224_p0 (12321)

Formula C₂₆H₂₉N₉O₃

MW 515.57

InChIKey NIPZLALJRAHABJ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.19

logP 4.23618

PSA 190.77

MR 141.627

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.80294

PM7_Total_Energy_ev -6142.33131

PM7_Electronic_Energy_ev -55554.53645

PM7_Dipole_Debye 9.56659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 538.78

PM7_COSMO_Volue_cubic_ang 611.65

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.204386294512736

OPENEYE_Name (2~{S})-2,6-diamino-~{N}-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]hexanamide

SMILES C(#N)CCNc1c(non1)c2nc3ccccc3n2CC(=O)c4ccc(cc4)NC(=O)C(CCCCN)N

Canonical_SMILES NCCCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)Cn1c(nc2c1cccc2)c1nonc1NCCC#N)N

InChI 1/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/f/h30-31H

InChI_3D 1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1

AuxInfo 1/1/N:2,3,21,22,19,23,6,7,4,5,8,9,25,1,24,20,10,13,26,11,12,17,14,15,16,18,32,27,33,35,34,28,29,30,31,36,37,38/E:(9,10)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s14;s10;;s1;s17;;s21;s21;s19;s22;s18s23;t1;s11d16;d14;d15;s12s16s20;s25;s26;s13s18;s15s24;d17;d18;s29s30;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s32;s33;s33;s34;s35;/rC:6.5745,-3.4874,0;;0,1.0058,0;1.6652,3.7513,0;2.9546,4.9122,0;.868,-.4979,0;.868,1.5137,0;.9926,4.4984,0;2.282,5.6593,0;2.6428,3.9621,0;1.736,-.0013,0;1.736,1.0058,0;1.2976,5.4561,0;4.2858,.5023,0;4.8756,-.3072,0;3.2858,.5022,0;3.3119,3.2189,0;-.3496,5.9914,0;5.9052,-2.7443,0;3.0029,2.2678,0;-2.3569,8.2209,0;-3.026,8.9641,0;-1.6878,7.4778,0;5.236,-2.0013,0;-3.6952,9.7073,0;-1.0187,6.7346,0;7.2437,-4.2304,0;2.6938,-.3126,0;4.8746,1.3105,0;5.8284,.0013,0;2.6938,1.3168,0;-4.3643,10.4504,0;-1.7619,6.0655,0;.6285,6.1993,0;4.5667,-1.2583,0;4.2901,3.4268,0;-.6587,5.0404,0;5.8275,1.0059,0;-.4327,-.2506,0;-.4337,1.2545,0;1.5114,3.2756,0;3.4438,5.0155,0;.8677,-.9979,0;.868,2.0137,0;.5039,4.393,0;2.438,6.1343,0;5.5337,-3.079,0;6.2767,-2.4097,0;3.4784,2.1133,0;2.5273,2.4224,0;-1.9854,8.5555,0;-2.7285,7.8864,0;-3.3976,8.6295,0;-2.6545,9.2986,0;-1.3163,7.8123,0;-2.0594,7.1432,0;4.8644,-2.3359,0;5.6075,-1.6667,0;-4.0667,9.3727,0;-3.3236,10.0418,0;-.6472,7.0691,0;-4.8533,10.3465,0;-4.2097,10.9259,0;-1.658,5.5764,0;-2.2374,6.22,0;.783,6.6748,0;4.0777,-1.3623,0;

Duplicates DB15224_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p0.sdf

Formula	C₂₆H₂₉N₉O₃
MW	515.57
InChIKey	NIPZLALJRAHABJ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.19
logP	4.23618
PSA	190.77
MR	141.627
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.80294
PM7_Total_Energy_ev	-6142.33131
PM7_Electronic_Energy_ev	-55554.53645
PM7_Dipole_Debye	9.56659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	538.78
PM7_COSMO_Volue_cubic_ang	611.65
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.204386294512736
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]hexanamide
SMILES	C(#N)CCNc1c(non1)c2nc3ccccc3n2CC(=O)c4ccc(cc4)NC(=O)C(CCCCN)N
Canonical_SMILES	NCCCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)Cn1c(nc2c1cccc2)c1nonc1NCCC#N)N
InChI	1/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/f/h30-31H
InChI_3D	1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1
AuxInfo	1/1/N:2,3,21,22,19,23,6,7,4,5,8,9,25,1,24,20,10,13,26,11,12,17,14,15,16,18,32,27,33,35,34,28,29,30,31,36,37,38/E:(9,10)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s14;s10;;s1;s17;;s21;s21;s19;s22;s18s23;t1;s11d16;d14;d15;s12s16s20;s25;s26;s13s18;s15s24;d17;d18;s29s30;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s32;s33;s33;s34;s35;/rC:6.5745,-3.4874,0;;0,1.0058,0;1.6652,3.7513,0;2.9546,4.9122,0;.868,-.4979,0;.868,1.5137,0;.9926,4.4984,0;2.282,5.6593,0;2.6428,3.9621,0;1.736,-.0013,0;1.736,1.0058,0;1.2976,5.4561,0;4.2858,.5023,0;4.8756,-.3072,0;3.2858,.5022,0;3.3119,3.2189,0;-.3496,5.9914,0;5.9052,-2.7443,0;3.0029,2.2678,0;-2.3569,8.2209,0;-3.026,8.9641,0;-1.6878,7.4778,0;5.236,-2.0013,0;-3.6952,9.7073,0;-1.0187,6.7346,0;7.2437,-4.2304,0;2.6938,-.3126,0;4.8746,1.3105,0;5.8284,.0013,0;2.6938,1.3168,0;-4.3643,10.4504,0;-1.7619,6.0655,0;.6285,6.1993,0;4.5667,-1.2583,0;4.2901,3.4268,0;-.6587,5.0404,0;5.8275,1.0059,0;-.4327,-.2506,0;-.4337,1.2545,0;1.5114,3.2756,0;3.4438,5.0155,0;.8677,-.9979,0;.868,2.0137,0;.5039,4.393,0;2.438,6.1343,0;5.5337,-3.079,0;6.2767,-2.4097,0;3.4784,2.1133,0;2.5273,2.4224,0;-1.9854,8.5555,0;-2.7285,7.8864,0;-3.3976,8.6295,0;-2.6545,9.2986,0;-1.3163,7.8123,0;-2.0594,7.1432,0;4.8644,-2.3359,0;5.6075,-1.6667,0;-4.0667,9.3727,0;-3.3236,10.0418,0;-.6472,7.0691,0;-4.8533,10.3465,0;-4.2097,10.9259,0;-1.658,5.5764,0;-2.2374,6.22,0;.783,6.6748,0;4.0777,-1.3623,0;
Duplicates	DB15224_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p0.sdf