CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3015 (978)

Formula C₁₄H₁₈N₄O₃

MW 290.32

InChIKey RIOXQFHNBCKOKP-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

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 3.22

logP 3.0363

PSA 85.25

MR 79.4004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.90614

PM7_Total_Energy_ev -3592.78961

PM7_Electronic_Energy_ev -25829.6174

PM7_Dipole_Debye 5.31305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 315.71

PM7_COSMO_Volue_cubic_ang 340.98

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.7220979733745394

OPENEYE_Name methyl ~{N}-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

SMILES c1ccc2c(c1)nc(n2C(=O)NCCCC)NC(=O)OC

Canonical_SMILES CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2

InChI 1/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)/f/h15,17H

InChI_3D 1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,14,5,6,7,8,9,18,15,17,16,19,20,21/F:m/rA:39nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s12;s13;s5d7;s6s7s8;s7s9;s8s14;d8;d9;s9s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;5.2172,6.2799,0;6.2859,-1.2297,0;4.9082,5.3289,0;4.5991,4.3778,0;4.2901,3.4268,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;3.981,2.4757,0;2.3337,3.011,0;4.2859,-1.2298,0;5.7858,-.3637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.6927,6.1254,0;4.7417,6.4344,0;5.3717,6.7554,0;6.7189,-.9797,0;5.8529,-1.4797,0;6.5359,-1.6627,0;4.4326,5.4834,0;5.3837,5.1743,0;4.1236,4.5323,0;5.0746,4.2233,0;3.8145,3.5813,0;4.7656,3.2722,0;4.5358,.9353,0;4.3156,2.1041,0;

Duplicates ChEBI3015

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3015.sdf

Formula	C₁₄H₁₈N₄O₃
MW	290.32
InChIKey	RIOXQFHNBCKOKP-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
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	3.22
logP	3.0363
PSA	85.25
MR	79.4004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.90614
PM7_Total_Energy_ev	-3592.78961
PM7_Electronic_Energy_ev	-25829.6174
PM7_Dipole_Debye	5.31305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	315.71
PM7_COSMO_Volue_cubic_ang	340.98
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.7220979733745394
OPENEYE_Name	methyl ~{N}-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
SMILES	c1ccc2c(c1)nc(n2C(=O)NCCCC)NC(=O)OC
Canonical_SMILES	CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2
InChI	1/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)/f/h15,17H
InChI_3D	1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,14,5,6,7,8,9,18,15,17,16,19,20,21/F:m/rA:39nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s12;s13;s5d7;s6s7s8;s7s9;s8s14;d8;d9;s9s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;5.2172,6.2799,0;6.2859,-1.2297,0;4.9082,5.3289,0;4.5991,4.3778,0;4.2901,3.4268,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;3.981,2.4757,0;2.3337,3.011,0;4.2859,-1.2298,0;5.7858,-.3637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.6927,6.1254,0;4.7417,6.4344,0;5.3717,6.7554,0;6.7189,-.9797,0;5.8529,-1.4797,0;6.5359,-1.6627,0;4.4326,5.4834,0;5.3837,5.1743,0;4.1236,4.5323,0;5.0746,4.2233,0;3.8145,3.5813,0;4.7656,3.2722,0;4.5358,.9353,0;4.3156,2.1041,0;
Duplicates	ChEBI3015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3015.sdf