CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09172_p7 (8804)

Formula C₂₀H₃₀FN₆O₃

MW 421.5

InChIKey KKMGCTVJCQYQPV-VRBSGFCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.1409

PSA 86.69

MR 115.507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.97603

PM7_Total_Energy_ev -5321.12386

PM7_Electronic_Energy_ev -45639.57136

PM7_Dipole_Debye 10.28451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.424

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 432.7

PM7_COSMO_Volue_cubic_ang 511.34

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 11.424

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -7.8225

PM7_Electronigativity_ev 7.8225

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 8.495280612244898

OPENEYE_Name ~{N}-[(1~{S},3~{R},4~{S})-1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-3-methyl-piperidin-1-ium-4-yl]-~{N}-(2-fluorophenyl)-2-methoxy-acetamide

SMILES c1ccc(c(c1)N(C(=O)COC)C2CC[NH+](CC2C)CCn3c(=O)n(nn3)CC)F

Canonical_SMILES COCC(=O)N(c1ccccc1F)[C@H]1CC[N@@H+](C[C@H]1C)CCn1nnn(c1=O)CC

InChI 1/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/p+1/fC20H30FN6O3/h24H/q+1

InChI_3D 1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/p+1/t15-,17+/m1/s1

AuxInfo 1/1/N:15,14,16,18,2,1,4,3,9,10,20,19,11,17,12,6,13,5,8,7,30,21,22,25,23,24,26,28,27,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s9s12;s12;;;s8;s15;;s19;;d21;s7s18s21;s7s19s22;s10s11s20;s5s8s13;d7;d8;s16s17;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:.3467,-4.1187,0;-.6373,-4.2972,0;.6896,-3.1793,0;-1.285,-3.5284,0;.0419,-2.4105,0;-.9486,-2.5812,0;-2.1779,5.85,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.1626,8.3771,0;3.5532,-2.894,0;2.2691,-1.3606,0;-3.0937,7.3794,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7917,5.7377,0;-3.4183,4.8083,0;-3.0248,6.3818,0;-2.4161,4.8783,0;0,2.0104,0;.642,-.7667,0;-1.2511,6.2254,0;1.97,.3454,0;2.9111,-2.1273,0;-1.5929,-1.8164,0;.6688,-4.5011,0;-.8067,-4.7676,0;1.1819,-3.0922,0;-1.7769,-3.6177,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.6614,8.3426,0;-2.6637,8.4115,0;-3.197,8.8759,0;3.1698,-3.215,0;3.9365,-2.5729,0;3.8742,-3.2773,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-2.5949,7.4139,0;-3.5925,7.345,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;

Duplicates DB09172_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p7.sdf

Formula	C₂₀H₃₀FN₆O₃
MW	421.5
InChIKey	KKMGCTVJCQYQPV-VRBSGFCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.1409
PSA	86.69
MR	115.507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.97603
PM7_Total_Energy_ev	-5321.12386
PM7_Electronic_Energy_ev	-45639.57136
PM7_Dipole_Debye	10.28451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.424
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	432.7
PM7_COSMO_Volue_cubic_ang	511.34
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	11.424
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-7.8225
PM7_Electronigativity_ev	7.8225
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	8.495280612244898
OPENEYE_Name	~{N}-[(1~{S},3~{R},4~{S})-1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-3-methyl-piperidin-1-ium-4-yl]-~{N}-(2-fluorophenyl)-2-methoxy-acetamide
SMILES	c1ccc(c(c1)N(C(=O)COC)C2CC[NH+](CC2C)CCn3c(=O)n(nn3)CC)F
Canonical_SMILES	COCC(=O)N(c1ccccc1F)[C@H]1CC[N@@H+](C[C@H]1C)CCn1nnn(c1=O)CC
InChI	1/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/p+1/fC20H30FN6O3/h24H/q+1
InChI_3D	1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/p+1/t15-,17+/m1/s1
AuxInfo	1/1/N:15,14,16,18,2,1,4,3,9,10,20,19,11,17,12,6,13,5,8,7,30,21,22,25,23,24,26,28,27,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s9s12;s12;;;s8;s15;;s19;;d21;s7s18s21;s7s19s22;s10s11s20;s5s8s13;d7;d8;s16s17;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:.3467,-4.1187,0;-.6373,-4.2972,0;.6896,-3.1793,0;-1.285,-3.5284,0;.0419,-2.4105,0;-.9486,-2.5812,0;-2.1779,5.85,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.1626,8.3771,0;3.5532,-2.894,0;2.2691,-1.3606,0;-3.0937,7.3794,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7917,5.7377,0;-3.4183,4.8083,0;-3.0248,6.3818,0;-2.4161,4.8783,0;0,2.0104,0;.642,-.7667,0;-1.2511,6.2254,0;1.97,.3454,0;2.9111,-2.1273,0;-1.5929,-1.8164,0;.6688,-4.5011,0;-.8067,-4.7676,0;1.1819,-3.0922,0;-1.7769,-3.6177,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.6614,8.3426,0;-2.6637,8.4115,0;-3.197,8.8759,0;3.1698,-3.215,0;3.9365,-2.5729,0;3.8742,-3.2773,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-2.5949,7.4139,0;-3.5925,7.345,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;
Duplicates	DB09172_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p7.sdf