CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15126_p0 (12255)

Formula C₂₈H₃₄FN₇O₂

MW 519.62

InChIKey KQKBMHGOHXOHTD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 2.8623

PSA 95.39

MR 148.88

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.30075

PM7_Total_Energy_ev -6255.29284

PM7_Electronic_Energy_ev -57030.68819

PM7_Dipole_Debye 5.782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 543.76

PM7_COSMO_Volue_cubic_ang 637.49

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 3.5959531166755463

OPENEYE_Name ~{N}-[(1~{S})-4-[[(1~{R},2~{S})-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazine-1-carbonyl)butyl]-4-(triazol-1-yl)benzamide

SMILES c1cc(ccc1C(=O)NC(C(=O)N2CCN(CC2)C)CCCNC3CC3c4ccc(cc4)F)n5ccnn5

Canonical_SMILES CN1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)n1nncc1)CCCN[C@@H]1C[C@H]1c1ccc(cc1)F

InChI 1/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/f/h32H

InChI_3D 1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1

AuxInfo 1/1/N:24,25,26,3,4,1,2,7,8,5,6,27,9,10,20,21,18,19,17,12,11,14,13,22,28,23,15,16,38,35,29,34,30,33,32,31,36,37/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s3d4;s5d6;s7d8;s11;;;;;s18;s19;s12s17;s17s22;;;s25;s25;s16s26;s9;d29;s10s13s30;s16s18s19;s20s21s24;s15s28;s23s27;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s35;/rC:-3.4613,-1.9951,0;-2.5938,-3.4976,0;-.9196,-6.4496,0;-.9177,-8.1846,0;-4.3318,-2.4977,0;-3.4643,-4.0002,0;-1.9248,-6.4507,0;-1.9229,-8.1857,0;-6.2875,-5.2095,0;-5.3103,-4.9975,0;-2.5967,-2.4976,0;-.4212,-7.3165,0;-4.3378,-3.5028,0;-2.4316,-7.3187,0;-1.7307,-1.9976,0;.8674,-1.4976,0;2.2684,-6.9723,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3288,-7.3146,0;1.5014,-6.3277,0;.8674,2.5126,0;1.0014,-3.7297,0;.5014,-2.8636,0;1.5014,-4.5957,0;.0014,-1.9976,0;-6.7895,-4.3429,0;-6.1223,-3.596,0;-5.2038,-4.0028,0;.8674,-.4976,0;.8674,1.5126,0;-.8647,-2.4976,0;2.0014,-5.4617,0;-1.7307,-.9976,0;1.7334,-1.9976,0;-3.4316,-7.3198,0;-3.4606,-1.4951,0;-2.1604,-3.747,0;-.6695,-6.0167,0;-.6666,-8.617,0;-4.7641,-2.2464,0;-3.4629,-4.5002,0;-2.174,-6.0172,0;-2.1712,-8.6197,0;-6.4895,-5.6668,0;-4.9383,-5.3317,0;2.5184,-7.4053,0;2.6515,-6.651,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.416,-7.807,0;1.0314,-6.1571,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.4344,-3.4797,0;.5684,-3.9797,0;.0684,-3.1136,0;.9344,-2.6136,0;1.9344,-4.3457,0;1.0684,-4.8457,0;-.2486,-1.5646,0;-.8647,-2.9976,0;2.5014,-5.4617,0;

Duplicates DB15126_p0;DB17234_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p0.sdf

Formula	C₂₈H₃₄FN₇O₂
MW	519.62
InChIKey	KQKBMHGOHXOHTD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	2.8623
PSA	95.39
MR	148.88
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.30075
PM7_Total_Energy_ev	-6255.29284
PM7_Electronic_Energy_ev	-57030.68819
PM7_Dipole_Debye	5.782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	543.76
PM7_COSMO_Volue_cubic_ang	637.49
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	3.5959531166755463
OPENEYE_Name	~{N}-[(1~{S})-4-[[(1~{R},2~{S})-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazine-1-carbonyl)butyl]-4-(triazol-1-yl)benzamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)N2CCN(CC2)C)CCCNC3CC3c4ccc(cc4)F)n5ccnn5
Canonical_SMILES	CN1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)n1nncc1)CCCN[C@@H]1C[C@H]1c1ccc(cc1)F
InChI	1/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/f/h32H
InChI_3D	1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1
AuxInfo	1/1/N:24,25,26,3,4,1,2,7,8,5,6,27,9,10,20,21,18,19,17,12,11,14,13,22,28,23,15,16,38,35,29,34,30,33,32,31,36,37/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s3d4;s5d6;s7d8;s11;;;;;s18;s19;s12s17;s17s22;;;s25;s25;s16s26;s9;d29;s10s13s30;s16s18s19;s20s21s24;s15s28;s23s27;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s35;/rC:-3.4613,-1.9951,0;-2.5938,-3.4976,0;-.9196,-6.4496,0;-.9177,-8.1846,0;-4.3318,-2.4977,0;-3.4643,-4.0002,0;-1.9248,-6.4507,0;-1.9229,-8.1857,0;-6.2875,-5.2095,0;-5.3103,-4.9975,0;-2.5967,-2.4976,0;-.4212,-7.3165,0;-4.3378,-3.5028,0;-2.4316,-7.3187,0;-1.7307,-1.9976,0;.8674,-1.4976,0;2.2684,-6.9723,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3288,-7.3146,0;1.5014,-6.3277,0;.8674,2.5126,0;1.0014,-3.7297,0;.5014,-2.8636,0;1.5014,-4.5957,0;.0014,-1.9976,0;-6.7895,-4.3429,0;-6.1223,-3.596,0;-5.2038,-4.0028,0;.8674,-.4976,0;.8674,1.5126,0;-.8647,-2.4976,0;2.0014,-5.4617,0;-1.7307,-.9976,0;1.7334,-1.9976,0;-3.4316,-7.3198,0;-3.4606,-1.4951,0;-2.1604,-3.747,0;-.6695,-6.0167,0;-.6666,-8.617,0;-4.7641,-2.2464,0;-3.4629,-4.5002,0;-2.174,-6.0172,0;-2.1712,-8.6197,0;-6.4895,-5.6668,0;-4.9383,-5.3317,0;2.5184,-7.4053,0;2.6515,-6.651,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.416,-7.807,0;1.0314,-6.1571,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.4344,-3.4797,0;.5684,-3.9797,0;.0684,-3.1136,0;.9344,-2.6136,0;1.9344,-4.3457,0;1.0684,-4.8457,0;-.2486,-1.5646,0;-.8647,-2.9976,0;2.5014,-5.4617,0;
Duplicates	DB15126_p0;DB17234_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p0.sdf