CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107195_p0_t1 (7653)

Formula C₁₈H₃₅N₄O

MW 323.5

InChIKey CXYGRDSHYNQUQX-VPRXYXQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 2.9907

PSA 85.42

MR 97.8185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.85826

PM7_Total_Energy_ev -3718.30731

PM7_Electronic_Energy_ev -30109.47806

PM7_Dipole_Debye 22.77943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.39

PM7_LUMO_Energy_ev -3.911

PM7_COSMO_Area_square_ang 400.55

PM7_COSMO_Volue_cubic_ang 458.82

PM7_Electron_Affinity_ev 3.911

PM7_Ionization_Energy_ev 12.39

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -8.1505

PM7_Electronigativity_ev 8.1505

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 7.8347270020049535

OPENEYE_Name [(1~{S})-2-(dodecylamino)-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]ammonium

SMILES c1c([nH]cn1)CC(C(=O)NCCCCCCCCCCCC)[NH3+]

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](Cc1[nH]cnc1)[NH3+]

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)/p+1/fC18H35N4O/h19,21-22H/q+1

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)/p+1/t17-/m0/s1

AuxInfo 1/1/N:5,7,8,9,10,11,12,13,14,15,16,17,6,1,2,3,18,4,22,19,21,20,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4s6;s1d2;s2s3;s4s17;s18;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;s22;s22;s22;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;2.7817,14.1428,0;-1.2577,1.2606,0;2.473,13.1916,0;2.1644,12.2404,0;1.8557,11.2892,0;1.5471,10.3381,0;1.2384,9.3869,0;.9298,8.4357,0;.6211,7.4845,0;.3125,6.5334,0;.0038,5.5822,0;-.3048,4.631,0;-.6135,3.6798,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.9221,2.7287,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.2944,-.4041,0;1.7888,1.1058,0;3.2573,13.9884,0;2.3061,14.2971,0;2.936,14.6184,0;-1.412,.785,0;-1.1034,1.7361,0;1.9974,13.3459,0;2.9486,13.0373,0;1.6888,12.3947,0;2.64,12.0861,0;1.3801,11.4436,0;2.3313,11.1349,0;1.0715,10.4924,0;2.0227,10.1837,0;.7628,9.5412,0;1.714,9.2326,0;.4542,8.59,0;1.4054,8.2814,0;.1455,7.6389,0;1.0967,7.3302,0;-.1631,6.6877,0;.7881,6.379,0;-.4718,5.7365,0;.4794,5.4279,0;-.7804,4.7853,0;.1708,4.4767,0;-1.0891,3.8342,0;-.1379,3.5255,0;-2.3632,1.0936,0;.4999,2.0426,0;-.5874,2.3572,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates CHEMBL107195_p0_t1;CHEMBL107195_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t1.sdf

Formula	C₁₈H₃₅N₄O
MW	323.5
InChIKey	CXYGRDSHYNQUQX-VPRXYXQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	2.9907
PSA	85.42
MR	97.8185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.85826
PM7_Total_Energy_ev	-3718.30731
PM7_Electronic_Energy_ev	-30109.47806
PM7_Dipole_Debye	22.77943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.39
PM7_LUMO_Energy_ev	-3.911
PM7_COSMO_Area_square_ang	400.55
PM7_COSMO_Volue_cubic_ang	458.82
PM7_Electron_Affinity_ev	3.911
PM7_Ionization_Energy_ev	12.39
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-8.1505
PM7_Electronigativity_ev	8.1505
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	7.8347270020049535
OPENEYE_Name	[(1~{S})-2-(dodecylamino)-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1c([nH]cn1)CC(C(=O)NCCCCCCCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](Cc1[nH]cnc1)[NH3+]
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)/p+1/fC18H35N4O/h19,21-22H/q+1
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)/p+1/t17-/m0/s1
AuxInfo	1/1/N:5,7,8,9,10,11,12,13,14,15,16,17,6,1,2,3,18,4,22,19,21,20,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4s6;s1d2;s2s3;s4s17;s18;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;s22;s22;s22;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;2.7817,14.1428,0;-1.2577,1.2606,0;2.473,13.1916,0;2.1644,12.2404,0;1.8557,11.2892,0;1.5471,10.3381,0;1.2384,9.3869,0;.9298,8.4357,0;.6211,7.4845,0;.3125,6.5334,0;.0038,5.5822,0;-.3048,4.631,0;-.6135,3.6798,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.9221,2.7287,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.2944,-.4041,0;1.7888,1.1058,0;3.2573,13.9884,0;2.3061,14.2971,0;2.936,14.6184,0;-1.412,.785,0;-1.1034,1.7361,0;1.9974,13.3459,0;2.9486,13.0373,0;1.6888,12.3947,0;2.64,12.0861,0;1.3801,11.4436,0;2.3313,11.1349,0;1.0715,10.4924,0;2.0227,10.1837,0;.7628,9.5412,0;1.714,9.2326,0;.4542,8.59,0;1.4054,8.2814,0;.1455,7.6389,0;1.0967,7.3302,0;-.1631,6.6877,0;.7881,6.379,0;-.4718,5.7365,0;.4794,5.4279,0;-.7804,4.7853,0;.1708,4.4767,0;-1.0891,3.8342,0;-.1379,3.5255,0;-2.3632,1.0936,0;.4999,2.0426,0;-.5874,2.3572,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	CHEMBL107195_p0_t1;CHEMBL107195_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p0_t1.sdf