CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03456 (3738)

Formula C₁₉H₂₆N₄O₃

MW 358.44

InChIKey IMTUSTXBVIALBC-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.71878

PSA 94.46

MR 101.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.70664

PM7_Total_Energy_ev -4315.41757

PM7_Electronic_Energy_ev -34786.37833

PM7_Dipole_Debye 7.16651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 406.03

PM7_COSMO_Volue_cubic_ang 457.47

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.624061287377311

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(3~{R})-1-cyanopyrrolidin-3-yl]carbamoyl]-3-methyl-butyl]carbamate

SMILES C(#N)N1CCC(C1)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2

Canonical_SMILES N#CN1CC[C@H](C1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C

InChI 1/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/f/h21-22H

InChI_3D 1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1

AuxInfo 1/1/N:14,15,2,3,4,5,6,10,11,17,12,16,1,19,7,13,18,8,9,20,22,23,21,24,25,26/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;s10;;s10s12;;;s7;;s8s17;s14s15s17;t1;s1s11s12;s8s13;s9s18;d8;d9;s9s16;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;/rC:.4993,2.5426,0;-4.6234,-2.3376,0;-3.9552,-1.5936,0;-4.3187,-3.2901,0;-2.9723,-1.8042,0;-3.3358,-3.5007,0;-2.6576,-2.7588,0;2.2868,-1.161,0;-.0317,-2.4357,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-1.6798,-2.9683,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;.4977,3.5426,0;.5008,1.5426,0;1.9793,-.2095,0;.9461,-2.6452,0;3.2646,-1.3705,0;-.3392,-1.4841,0;-.702,-3.1778,0;-5.1123,-2.2329,0;-4.1097,-1.118,0;-4.6544,-3.6607,0;-2.6383,-1.4322,0;-3.1834,-3.9769,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.5751,-2.4794,0;-1.7845,-3.4572,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;

Duplicates DB03456

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03456.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03456.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03456.sdf

Formula	C₁₉H₂₆N₄O₃
MW	358.44
InChIKey	IMTUSTXBVIALBC-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.71878
PSA	94.46
MR	101.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.70664
PM7_Total_Energy_ev	-4315.41757
PM7_Electronic_Energy_ev	-34786.37833
PM7_Dipole_Debye	7.16651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	406.03
PM7_COSMO_Volue_cubic_ang	457.47
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.624061287377311
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(3~{R})-1-cyanopyrrolidin-3-yl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C(#N)N1CCC(C1)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
Canonical_SMILES	N#CN1CC[C@H](C1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
InChI	1/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/f/h21-22H
InChI_3D	1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
AuxInfo	1/1/N:14,15,2,3,4,5,6,10,11,17,12,16,1,19,7,13,18,8,9,20,22,23,21,24,25,26/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;s10;;s10s12;;;s7;;s8s17;s14s15s17;t1;s1s11s12;s8s13;s9s18;d8;d9;s9s16;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;/rC:.4993,2.5426,0;-4.6234,-2.3376,0;-3.9552,-1.5936,0;-4.3187,-3.2901,0;-2.9723,-1.8042,0;-3.3358,-3.5007,0;-2.6576,-2.7588,0;2.2868,-1.161,0;-.0317,-2.4357,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-1.6798,-2.9683,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;.4977,3.5426,0;.5008,1.5426,0;1.9793,-.2095,0;.9461,-2.6452,0;3.2646,-1.3705,0;-.3392,-1.4841,0;-.702,-3.1778,0;-5.1123,-2.2329,0;-4.1097,-1.118,0;-4.6544,-3.6607,0;-2.6383,-1.4322,0;-3.1834,-3.9769,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.5751,-2.4794,0;-1.7845,-3.4572,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;
Duplicates	DB03456
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03456.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03456.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03456.sdf