CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07515_s0_p0 (6969)

Formula C₂₀H₃₀ClF₂N₇O

MW 457.96

InChIKey MQHPMJMCBRFLML-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.2801

PSA 110.83

MR 126.591

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.56022

PM7_Total_Energy_ev -5657.7313

PM7_Electronic_Energy_ev -45799.4513

PM7_Dipole_Debye 7.83657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.923

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 468.68

PM7_COSMO_Volue_cubic_ang 532.96

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 7.923

PM7_Energy_Gap_ev 6.914

PM7_Global_Hardness_ev 3.457

PM7_Global_Softness_ev 0.2892681515765114

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -0.86425

PM7_Electrophilicity_ev 2.884749204512583

OPENEYE_Name (2~{R})-1-[2-[[(2~{S},3~{S},6~{R})-6-amino-2-methyl-3-piperidyl]methylamino]ethyl]-6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2~{H}-pyrazin-2-ol

SMILES c1ccnc(c1)C(CNC2=NC=C(N(C2O)CCNCC3CCC(NC3C)N)Cl)(F)F

Canonical_SMILES N[C@H]1CC[C@H]([C@@H](N1)C)CNCCN1C(=CN=C([C@H]1O)NCC(c1ccccn1)(F)F)Cl

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)/f/h28H

InChI_3D 1S/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)/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:61cCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.3156,5.4412,0;10.6598,4.5023,0;4.3442,4.4962,0;9.3314,5.6183,0;8.6848,4.8487,0;10.0132,3.7327,0;7.8165,4.3526,0;7.8172,6.4957,0;5.2184,5.9998,0;6.0852,6.4984,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;2.6091,4.4988,0;9.0224,3.902,0;4.3516,5.5011,0;11.53,2.8597,0;3.47,2.995,0;6.952,6.9971,0;5.3299,4.6645,0;2.2324,1.1326,0;1.2376,2.8676,0;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;10.3164,5.9412,0;10.808,5.5282,0;11.0925,4.7529,0;10.9813,4.1194,0;4.5135,4.0258,0;9.5036,6.0877,0;8.3644,5.2325,0;9.8438,3.2622,0;8.0645,3.9185,0;7.5685,4.7868,0;7.3824,4.1046,0;7.5665,6.0631,0;8.0679,6.9283,0;5.4677,5.5664,0;4.969,6.4332,0;5.8358,6.9318,0;6.3345,6.065,0;2.8512,2.0638,0;2.3538,2.9313,0;8.7008,3.5191,0;11.5306,2.3597,0;11.9626,3.1103,0;3.9023,2.7438,0;6.9528,7.4971,0;5.6492,4.2798,0;

Duplicates DB07515_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p0.sdf

Formula	C₂₀H₃₀ClF₂N₇O
MW	457.96
InChIKey	MQHPMJMCBRFLML-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.2801
PSA	110.83
MR	126.591
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.56022
PM7_Total_Energy_ev	-5657.7313
PM7_Electronic_Energy_ev	-45799.4513
PM7_Dipole_Debye	7.83657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.923
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	468.68
PM7_COSMO_Volue_cubic_ang	532.96
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	7.923
PM7_Energy_Gap_ev	6.914
PM7_Global_Hardness_ev	3.457
PM7_Global_Softness_ev	0.2892681515765114
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-0.86425
PM7_Electrophilicity_ev	2.884749204512583
OPENEYE_Name	(2~{R})-1-[2-[[(2~{S},3~{S},6~{R})-6-amino-2-methyl-3-piperidyl]methylamino]ethyl]-6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2~{H}-pyrazin-2-ol
SMILES	c1ccnc(c1)C(CNC2=NC=C(N(C2O)CCNCC3CCC(NC3C)N)Cl)(F)F
Canonical_SMILES	N[C@H]1CC[C@H]([C@@H](N1)C)CNCCN1C(=CN=C([C@H]1O)NCC(c1ccccn1)(F)F)Cl
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)/f/h28H
InChI_3D	1S/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)/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:61cCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.3156,5.4412,0;10.6598,4.5023,0;4.3442,4.4962,0;9.3314,5.6183,0;8.6848,4.8487,0;10.0132,3.7327,0;7.8165,4.3526,0;7.8172,6.4957,0;5.2184,5.9998,0;6.0852,6.4984,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;2.6091,4.4988,0;9.0224,3.902,0;4.3516,5.5011,0;11.53,2.8597,0;3.47,2.995,0;6.952,6.9971,0;5.3299,4.6645,0;2.2324,1.1326,0;1.2376,2.8676,0;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;10.3164,5.9412,0;10.808,5.5282,0;11.0925,4.7529,0;10.9813,4.1194,0;4.5135,4.0258,0;9.5036,6.0877,0;8.3644,5.2325,0;9.8438,3.2622,0;8.0645,3.9185,0;7.5685,4.7868,0;7.3824,4.1046,0;7.5665,6.0631,0;8.0679,6.9283,0;5.4677,5.5664,0;4.969,6.4332,0;5.8358,6.9318,0;6.3345,6.065,0;2.8512,2.0638,0;2.3538,2.9313,0;8.7008,3.5191,0;11.5306,2.3597,0;11.9626,3.1103,0;3.9023,2.7438,0;6.9528,7.4971,0;5.6492,4.2798,0;
Duplicates	DB07515_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07515_s0_p0.sdf