CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15126_p7 (12256)

Formula C₂₈H₃₆FN₇O₂

MW 521.64

InChIKey KQKBMHGOHXOHTD-RUYQGSJFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 1.6594

PSA 101.17

MR 151.1

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 342.93783

PM7_Total_Energy_ev -6267.67665

PM7_Electronic_Energy_ev -58075.07008

PM7_Dipole_Debye 27.92209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.356

PM7_LUMO_Energy_ev -5.696

PM7_COSMO_Area_square_ang 547.75

PM7_COSMO_Volue_cubic_ang 643.32

PM7_Electron_Affinity_ev 5.696

PM7_Ionization_Energy_ev 13.356

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -9.526

PM7_Electronigativity_ev 9.526

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 11.846563446475196

OPENEYE_Name [(1~{R},2~{S})-2-(4-fluorophenyl)cyclopropyl]-[(4~{S})-5-(4-methylpiperazin-4-ium-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentyl]ammonium

SMILES c1cc(ccc1C(=O)NC(C(=O)N2CC[NH+](CC2)C)CCC[NH2+]C3CC3c4ccc(cc4)F)n5ccnn5

Canonical_SMILES C[N@@H+]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)n1nncc1)CCC[NH2+][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)/p+2/fC28H36FN7O2/h30,32,34H/q+2

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)/p+2/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s35;/rC:-3.4613,-1.9951,0;-2.5938,-3.4976,0;5.2974,-7.0991,0;5.2955,-8.8341,0;-4.3318,-2.4977,0;-3.4643,-4.0002,0;6.3026,-7.1002,0;6.3007,-8.8352,0;-6.2875,-5.2095,0;-5.3103,-4.9975,0;-2.5967,-2.4976,0;4.7989,-7.9661,0;-4.3378,-3.5028,0;6.8093,-7.9682,0;-1.7307,-1.9976,0;.8674,-1.4976,0;2.1094,-7.6218,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.0489,-7.9642,0;2.8764,-6.9772,0;-.2601,2.851,0;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;7.8093,-7.9693,0;-3.4606,-1.4951,0;-2.1604,-3.747,0;5.0472,-6.6662,0;5.0444,-9.2665,0;-4.7641,-2.2464,0;-3.4629,-4.5002,0;6.5518,-6.6667,0;6.5489,-9.2692,0;-6.4895,-5.6668,0;-4.9383,-5.3317,0;1.8594,-8.0548,0;1.7262,-7.3005,0;-.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;2.9617,-8.4565,0;3.3463,-6.8066,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;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;1.5684,-5.7117,0;1.1895,1.895,0;2.4344,-5.2117,0;

Duplicates DB15126_p7;DB17234_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p7.sdf

Formula	C₂₈H₃₆FN₇O₂
MW	521.64
InChIKey	KQKBMHGOHXOHTD-RUYQGSJFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	1.6594
PSA	101.17
MR	151.1
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	342.93783
PM7_Total_Energy_ev	-6267.67665
PM7_Electronic_Energy_ev	-58075.07008
PM7_Dipole_Debye	27.92209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.356
PM7_LUMO_Energy_ev	-5.696
PM7_COSMO_Area_square_ang	547.75
PM7_COSMO_Volue_cubic_ang	643.32
PM7_Electron_Affinity_ev	5.696
PM7_Ionization_Energy_ev	13.356
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-9.526
PM7_Electronigativity_ev	9.526
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	11.846563446475196
OPENEYE_Name	[(1~{R},2~{S})-2-(4-fluorophenyl)cyclopropyl]-[(4~{S})-5-(4-methylpiperazin-4-ium-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentyl]ammonium
SMILES	c1cc(ccc1C(=O)NC(C(=O)N2CC[NH+](CC2)C)CCC[NH2+]C3CC3c4ccc(cc4)F)n5ccnn5
Canonical_SMILES	C[N@@H+]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)n1nncc1)CCC[NH2+][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)/p+2/fC28H36FN7O2/h30,32,34H/q+2
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)/p+2/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s35;/rC:-3.4613,-1.9951,0;-2.5938,-3.4976,0;5.2974,-7.0991,0;5.2955,-8.8341,0;-4.3318,-2.4977,0;-3.4643,-4.0002,0;6.3026,-7.1002,0;6.3007,-8.8352,0;-6.2875,-5.2095,0;-5.3103,-4.9975,0;-2.5967,-2.4976,0;4.7989,-7.9661,0;-4.3378,-3.5028,0;6.8093,-7.9682,0;-1.7307,-1.9976,0;.8674,-1.4976,0;2.1094,-7.6218,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.0489,-7.9642,0;2.8764,-6.9772,0;-.2601,2.851,0;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;7.8093,-7.9693,0;-3.4606,-1.4951,0;-2.1604,-3.747,0;5.0472,-6.6662,0;5.0444,-9.2665,0;-4.7641,-2.2464,0;-3.4629,-4.5002,0;6.5518,-6.6667,0;6.5489,-9.2692,0;-6.4895,-5.6668,0;-4.9383,-5.3317,0;1.8594,-8.0548,0;1.7262,-7.3005,0;-.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;2.9617,-8.4565,0;3.3463,-6.8066,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;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;1.5684,-5.7117,0;1.1895,1.895,0;2.4344,-5.2117,0;
Duplicates	DB15126_p7;DB17234_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15126_p7.sdf