CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107195_p0_t0 (7652)

Formula C₁₈H₃₄N₄O

MW 322.49

InChIKey CXYGRDSHYNQUQX-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.4078

PSA 83.8

MR 96.5608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.46423

PM7_Total_Energy_ev -3711.31961

PM7_Electronic_Energy_ev -29047.53765

PM7_Dipole_Debye 8.02681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 410.47

PM7_COSMO_Volue_cubic_ang 452.23

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 9.282

PM7_Global_Hardness_ev 4.641

PM7_Global_Softness_ev 0.21547080370609784

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.16025

PM7_Electrophilicity_ev 2.1382272139625083

OPENEYE_Name (2~{S})-2-amino-~{N}-dodecyl-3-(1~{H}-imidazol-4-yl)propanamide

SMILES c1c(nc[nH]1)CC(C(=O)NCCCCCCCCCCCC)N

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](Cc1nc[nH]c1)N

InChI 1/C18H34N4O/c1-2-3-4-5-6-7-8-9-10-11-12-21-18(23)17(19)13-16-14-20-15-22-16/h14-15,17H,2-13,19H2,1H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C18H34N4O/c1-2-3-4-5-6-7-8-9-10-11-12-21-18(23)17(19)13-16-14-20-15-22-16/h14-15,17H,2-13,19H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1

AuxInfo 1/1/N:5,7,8,9,10,11,12,13,14,15,16,17,6,1,2,3,18,4,21,20,22,19,23/F:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4s6;d2s3;s1s2;s18;s4s17;d4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s21;s22;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-8.1209,-13.9895,0;-.2824,-1.7601,0;-7.532,-13.1813,0;-6.9431,-12.3731,0;-6.3543,-11.5648,0;-5.7654,-10.7566,0;-5.1766,-9.9483,0;-4.5877,-9.1401,0;-3.9988,-8.3319,0;-3.41,-7.5236,0;-2.8211,-6.7154,0;-2.2323,-5.9072,0;-1.6434,-5.0989,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-.4756,.1543,0;2.0953,.1539,0;-7.7167,-14.284,0;-8.525,-13.6951,0;-8.4153,-14.3937,0;.1218,-2.0546,0;-.6865,-1.4657,0;-7.9361,-12.8869,0;-7.1279,-13.4757,0;-7.3473,-12.0786,0;-6.539,-12.6675,0;-6.7584,-11.2704,0;-5.9502,-11.8593,0;-6.1695,-10.4622,0;-5.3613,-11.051,0;-5.5807,-9.6539,0;-4.7724,-10.2428,0;-4.9918,-8.8457,0;-4.1836,-9.4345,0;-4.403,-8.0374,0;-3.5947,-8.6263,0;-3.8141,-7.2292,0;-3.0059,-7.8181,0;-3.2252,-6.421,0;-2.417,-7.0098,0;-2.6364,-5.6127,0;-1.8282,-6.2016,0;-2.0475,-4.8045,0;-1.2393,-5.3934,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;

Duplicates CHEMBL107195_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t0.sdf

Formula	C₁₈H₃₄N₄O
MW	322.49
InChIKey	CXYGRDSHYNQUQX-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.4078
PSA	83.8
MR	96.5608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.46423
PM7_Total_Energy_ev	-3711.31961
PM7_Electronic_Energy_ev	-29047.53765
PM7_Dipole_Debye	8.02681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	410.47
PM7_COSMO_Volue_cubic_ang	452.23
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	9.282
PM7_Global_Hardness_ev	4.641
PM7_Global_Softness_ev	0.21547080370609784
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.16025
PM7_Electrophilicity_ev	2.1382272139625083
OPENEYE_Name	(2~{S})-2-amino-~{N}-dodecyl-3-(1~{H}-imidazol-4-yl)propanamide
SMILES	c1c(nc[nH]1)CC(C(=O)NCCCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](Cc1nc[nH]c1)N
InChI	1/C18H34N4O/c1-2-3-4-5-6-7-8-9-10-11-12-21-18(23)17(19)13-16-14-20-15-22-16/h14-15,17H,2-13,19H2,1H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C18H34N4O/c1-2-3-4-5-6-7-8-9-10-11-12-21-18(23)17(19)13-16-14-20-15-22-16/h14-15,17H,2-13,19H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1
AuxInfo	1/1/N:5,7,8,9,10,11,12,13,14,15,16,17,6,1,2,3,18,4,21,20,22,19,23/F:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4s6;d2s3;s1s2;s18;s4s17;d4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s21;s22;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-8.1209,-13.9895,0;-.2824,-1.7601,0;-7.532,-13.1813,0;-6.9431,-12.3731,0;-6.3543,-11.5648,0;-5.7654,-10.7566,0;-5.1766,-9.9483,0;-4.5877,-9.1401,0;-3.9988,-8.3319,0;-3.41,-7.5236,0;-2.8211,-6.7154,0;-2.2323,-5.9072,0;-1.6434,-5.0989,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-.4756,.1543,0;2.0953,.1539,0;-7.7167,-14.284,0;-8.525,-13.6951,0;-8.4153,-14.3937,0;.1218,-2.0546,0;-.6865,-1.4657,0;-7.9361,-12.8869,0;-7.1279,-13.4757,0;-7.3473,-12.0786,0;-6.539,-12.6675,0;-6.7584,-11.2704,0;-5.9502,-11.8593,0;-6.1695,-10.4622,0;-5.3613,-11.051,0;-5.5807,-9.6539,0;-4.7724,-10.2428,0;-4.9918,-8.8457,0;-4.1836,-9.4345,0;-4.403,-8.0374,0;-3.5947,-8.6263,0;-3.8141,-7.2292,0;-3.0059,-7.8181,0;-3.2252,-6.421,0;-2.417,-7.0098,0;-2.6364,-5.6127,0;-1.8282,-6.2016,0;-2.0475,-4.8045,0;-1.2393,-5.3934,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;
Duplicates	CHEMBL107195_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t0.sdf