CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06982 (6321)

Formula C₂₁H₃₀N₂O₄

MW 374.48

InChIKey AWVCKFLATUTBCX-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.2022

PSA 91.42

MR 107.234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.41922

PM7_Total_Energy_ev -4539.61608

PM7_Electronic_Energy_ev -36296.43355

PM7_Dipole_Debye 3.80556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 430.03

PM7_COSMO_Volue_cubic_ang 482.17

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.3744004796163067

OPENEYE_Name (2~{S})-8-(~{tert}-butoxycarbonylamino)-2-(1~{H}-indol-3-yl)octanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(C(=O)O)CCCCCCNC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O

InChI 1/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,17,3,18,4,19,5,6,20,7,8,9,10,21,23,22,24,26,25,27/E:(1,2,3)(24,25)/F:11,12,13,14,15,16,1,2,17,3,18,4,19,5,6,20,7,8,9,10,21,23,22,26,24,25,27/E:(1,2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s14;s14;s15;s16;s17;s7s9s18;s11s12s13;s5s8;s10s19;d9;d10;s9;s10s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;5.2893,4.2107,0;6.3186,6.648,0;6.3926,5.2358,0;4.9064,6.5741,0;5.856,-.3367,0;5.547,.6144,0;4.9049,-.6456,0;5.238,1.5655,0;3.9538,-.9546,0;4.9291,2.5166,0;3.0028,-1.2636,0;5.6495,5.9049,0;2.6938,1.3169,0;4.6201,3.4676,0;4.2899,-2.4226,0;6.2674,4.0028,0;2.6426,-2.9578,0;4.9803,5.1618,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9471,6.9826,0;6.6902,6.3134,0;6.6532,7.0196,0;6.058,4.8642,0;6.7272,5.6073,0;6.7641,4.9012,0;4.5718,6.2025,0;5.2409,6.9456,0;4.5348,6.9087,0;6.0105,-.8122,0;6.3315,-.1822,0;6.0226,.7689,0;5.0715,.4599,0;5.0594,-1.1212,0;4.7504,-.1701,0;4.7625,1.411,0;5.7136,1.72,0;4.1083,-1.4301,0;3.7994,-.4791,0;4.4535,2.3621,0;5.4046,2.671,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.131,3.5716,0;2.7971,-3.4333,0;

Duplicates DB06982

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06982.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06982.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06982.sdf

Formula	C₂₁H₃₀N₂O₄
MW	374.48
InChIKey	AWVCKFLATUTBCX-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.2022
PSA	91.42
MR	107.234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.41922
PM7_Total_Energy_ev	-4539.61608
PM7_Electronic_Energy_ev	-36296.43355
PM7_Dipole_Debye	3.80556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	430.03
PM7_COSMO_Volue_cubic_ang	482.17
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.3744004796163067
OPENEYE_Name	(2~{S})-8-(~{tert}-butoxycarbonylamino)-2-(1~{H}-indol-3-yl)octanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(=O)O)CCCCCCNC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
InChI	1/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,17,3,18,4,19,5,6,20,7,8,9,10,21,23,22,24,26,25,27/E:(1,2,3)(24,25)/F:11,12,13,14,15,16,1,2,17,3,18,4,19,5,6,20,7,8,9,10,21,23,22,26,24,25,27/E:(1,2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s14;s14;s15;s16;s17;s7s9s18;s11s12s13;s5s8;s10s19;d9;d10;s9;s10s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;5.2893,4.2107,0;6.3186,6.648,0;6.3926,5.2358,0;4.9064,6.5741,0;5.856,-.3367,0;5.547,.6144,0;4.9049,-.6456,0;5.238,1.5655,0;3.9538,-.9546,0;4.9291,2.5166,0;3.0028,-1.2636,0;5.6495,5.9049,0;2.6938,1.3169,0;4.6201,3.4676,0;4.2899,-2.4226,0;6.2674,4.0028,0;2.6426,-2.9578,0;4.9803,5.1618,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9471,6.9826,0;6.6902,6.3134,0;6.6532,7.0196,0;6.058,4.8642,0;6.7272,5.6073,0;6.7641,4.9012,0;4.5718,6.2025,0;5.2409,6.9456,0;4.5348,6.9087,0;6.0105,-.8122,0;6.3315,-.1822,0;6.0226,.7689,0;5.0715,.4599,0;5.0594,-1.1212,0;4.7504,-.1701,0;4.7625,1.411,0;5.7136,1.72,0;4.1083,-1.4301,0;3.7994,-.4791,0;4.4535,2.3621,0;5.4046,2.671,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.131,3.5716,0;2.7971,-3.4333,0;
Duplicates	DB06982
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06982.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06982.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06982.sdf