CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07515_s0_p7 (6970)

Formula C₂₀H₃₃ClF₂N₇O

MW 460.98

InChIKey MQHPMJMCBRFLML-JOUBYTSQNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.48

logP 1.2914

PSA 131.48

MR 129.774

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 499.00526

PM7_Total_Energy_ev -5672.7527

PM7_Electronic_Energy_ev -47043.72441

PM7_Dipole_Debye 39.2398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.619

PM7_LUMO_Energy_ev -9.052

PM7_COSMO_Area_square_ang 474.3

PM7_COSMO_Volue_cubic_ang 546.72

PM7_Electron_Affinity_ev 9.052

PM7_Ionization_Energy_ev 15.619

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -12.3355

PM7_Electronigativity_ev 12.3355

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 23.17109186081925

OPENEYE_Name [(2~{S},3~{S},6~{R})-6-amino-2-methyl-piperidin-1-ium-3-yl]methyl-[2-[(2~{R})-6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-hydroxy-2~{H}-pyrazin-4-ium-1-yl]ethyl]ammonium

SMILES c1ccnc(c1)C(CNC2=[NH+]C=C(N(C2O)CC[NH2+]CC3CCC([NH2+]C3C)N)Cl)(F)F

Canonical_SMILES ClC1=C[NH]=C([C@H](N1CC[NH2+]C[C@@H]1CC[C@@H]([NH2+][C@H]1C)N)O)NCC(c1ccccn1)(F)F

InChI 1/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/p+3/fC20H33ClF2N7O/h25,27-29H/q+3

InChI_3D 1S/C20H31ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,27-29,31H,5-6,8-10,12,24H2,1H3/p+2/t13-,14-,17+,19+/m0/s1

AuxInfo 1/1/N:15,1,2,3,9,10,4,18,17,16,6,19,13,12,5,7,14,8,11,20,31,29,30,25,27,21,22,26,23,24,28/E:(22,23)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCNN+N+NNNN+OFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s9;s8;s9;s12;s10;s13;s12;;s17;;s5s19;d4s5;s6d8;s13s14;s7s11s17;s14;s8s19;s16s18;s11;s20;s20;s7;s1;s2;s3;s4;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s25;s25;s26;s27;s28;s22;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6079,5.4988,0;3.4791,5.9999,0;3.4729,3.995,0;10.6313,9.5061,0;11.6165,9.3347,0;4.3442,4.4962,0;9.9858,8.7423,0;10.329,7.7975,0;11.9598,8.39,0;10.3211,6.0475,0;8.4689,7.8697,0;5.8685,6.3738,0;6.7353,6.8724,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;2.6091,4.4988,0;11.3178,7.6166,0;4.3516,5.5011,0;13.4741,9.267,0;3.47,2.995,0;7.6021,7.371,0;5.3299,4.6645,0;1.2376,2.8676,0;2.2324,1.1326,0;3.4778,6.9999,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1749,5.7488,0;10.1987,9.7568,0;10.8021,9.976,0;11.6159,9.8347,0;12.1089,9.4217,0;4.5135,4.0258,0;9.6654,9.1261,0;9.8364,7.712,0;12.2824,8.008,0;10.8211,6.0453,0;9.8211,6.0498,0;10.3188,5.5475,0;8.7182,7.4363,0;8.2196,8.3031,0;6.1178,5.9404,0;5.6191,6.8072,0;6.486,7.3058,0;6.9846,6.439,0;2.3538,2.9313,0;2.8512,2.0638,0;11.7511,7.3671,0;13.4734,9.767,0;13.9075,9.0176,0;3.9023,2.7438,0;7.8514,6.9376,0;5.6492,4.2798,0;2.1757,4.2494,0;11.1455,7.1471,0;7.3528,7.8044,0;

Duplicates DB07515_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p7.sdf

Formula	C₂₀H₃₃ClF₂N₇O
MW	460.98
InChIKey	MQHPMJMCBRFLML-JOUBYTSQNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.48
logP	1.2914
PSA	131.48
MR	129.774
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	499.00526
PM7_Total_Energy_ev	-5672.7527
PM7_Electronic_Energy_ev	-47043.72441
PM7_Dipole_Debye	39.2398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.619
PM7_LUMO_Energy_ev	-9.052
PM7_COSMO_Area_square_ang	474.3
PM7_COSMO_Volue_cubic_ang	546.72
PM7_Electron_Affinity_ev	9.052
PM7_Ionization_Energy_ev	15.619
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-12.3355
PM7_Electronigativity_ev	12.3355
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	23.17109186081925
OPENEYE_Name	[(2~{S},3~{S},6~{R})-6-amino-2-methyl-piperidin-1-ium-3-yl]methyl-[2-[(2~{R})-6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-hydroxy-2~{H}-pyrazin-4-ium-1-yl]ethyl]ammonium
SMILES	c1ccnc(c1)C(CNC2=[NH+]C=C(N(C2O)CC[NH2+]CC3CCC([NH2+]C3C)N)Cl)(F)F
Canonical_SMILES	ClC1=C[NH]=C([C@H](N1CC[NH2+]C[C@@H]1CC[C@@H]([NH2+][C@H]1C)N)O)NCC(c1ccccn1)(F)F
InChI	1/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/p+3/fC20H33ClF2N7O/h25,27-29H/q+3
InChI_3D	1S/C20H31ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,27-29,31H,5-6,8-10,12,24H2,1H3/p+2/t13-,14-,17+,19+/m0/s1
AuxInfo	1/1/N:15,1,2,3,9,10,4,18,17,16,6,19,13,12,5,7,14,8,11,20,31,29,30,25,27,21,22,26,23,24,28/E:(22,23)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCNN+N+NNNN+OFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s9;s8;s9;s12;s10;s13;s12;;s17;;s5s19;d4s5;s6d8;s13s14;s7s11s17;s14;s8s19;s16s18;s11;s20;s20;s7;s1;s2;s3;s4;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s25;s25;s26;s27;s28;s22;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6079,5.4988,0;3.4791,5.9999,0;3.4729,3.995,0;10.6313,9.5061,0;11.6165,9.3347,0;4.3442,4.4962,0;9.9858,8.7423,0;10.329,7.7975,0;11.9598,8.39,0;10.3211,6.0475,0;8.4689,7.8697,0;5.8685,6.3738,0;6.7353,6.8724,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;2.6091,4.4988,0;11.3178,7.6166,0;4.3516,5.5011,0;13.4741,9.267,0;3.47,2.995,0;7.6021,7.371,0;5.3299,4.6645,0;1.2376,2.8676,0;2.2324,1.1326,0;3.4778,6.9999,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1749,5.7488,0;10.1987,9.7568,0;10.8021,9.976,0;11.6159,9.8347,0;12.1089,9.4217,0;4.5135,4.0258,0;9.6654,9.1261,0;9.8364,7.712,0;12.2824,8.008,0;10.8211,6.0453,0;9.8211,6.0498,0;10.3188,5.5475,0;8.7182,7.4363,0;8.2196,8.3031,0;6.1178,5.9404,0;5.6191,6.8072,0;6.486,7.3058,0;6.9846,6.439,0;2.3538,2.9313,0;2.8512,2.0638,0;11.7511,7.3671,0;13.4734,9.767,0;13.9075,9.0176,0;3.9023,2.7438,0;7.8514,6.9376,0;5.6492,4.2798,0;2.1757,4.2494,0;11.1455,7.1471,0;7.3528,7.8044,0;
Duplicates	DB07515_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p7.sdf