CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107195_p7_t0 (7654)

Formula C₁₈H₃₅N₄O

MW 323.5

InChIKey CXYGRDSHYNQUQX-MKYGTXJQNA-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 70.61604

PM7_Total_Energy_ev -3718.61141

PM7_Electronic_Energy_ev -29292.38131

PM7_Dipole_Debye 24.20966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.292

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 413.66

PM7_COSMO_Volue_cubic_ang 452.31

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 12.292

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -7.899

PM7_Electronigativity_ev 7.899

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 7.101548030958343

OPENEYE_Name [(1~{S})-2-(dodecylamino)-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]ammonium

SMILES c1c(nc[nH]1)CC(C(=O)NCCCCCCCCCCCC)[NH3+]

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](Cc1nc[nH]c1)[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/h19-21H/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:5,7,8,9,10,11,12,13,14,15,16,17,6,1,2,3,18,4,21,20,22,19,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-12.2924,4.6813,0;-.2824,-1.7601,0;-11.4841,4.0924,0;-10.6759,3.5035,0;-9.8677,2.9147,0;-9.0594,2.3258,0;-8.2512,1.737,0;-7.443,1.1481,0;-6.6347,.5593,0;-5.8265,-.0296,0;-5.0182,-.6185,0;-4.21,-1.2073,0;-3.4018,-1.7962,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-12.5868,4.2771,0;-11.9979,5.0854,0;-12.6965,4.9757,0;.1218,-2.0546,0;-.6865,-1.4657,0;-11.1897,4.4965,0;-11.7786,3.6883,0;-10.3815,3.9077,0;-10.9703,3.0994,0;-9.5732,3.3188,0;-10.1621,2.5106,0;-8.765,2.7299,0;-9.3539,1.9217,0;-7.9568,2.1411,0;-8.5456,1.3329,0;-7.1485,1.5522,0;-7.7374,.744,0;-6.3403,.9634,0;-6.9291,.1551,0;-5.5321,.3745,0;-6.1209,-.4337,0;-4.7238,-.2143,0;-5.3127,-1.0226,0;-3.9156,-.8032,0;-4.5044,-1.6114,0;-3.1073,-1.3921,0;-3.6962,-2.2003,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-2.6465,-2.8822,0;-1.7545,-3.7807,0;

Duplicates CHEMBL107195_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p7_t0.sdf

Formula	C₁₈H₃₅N₄O
MW	323.5
InChIKey	CXYGRDSHYNQUQX-MKYGTXJQNA-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	70.61604
PM7_Total_Energy_ev	-3718.61141
PM7_Electronic_Energy_ev	-29292.38131
PM7_Dipole_Debye	24.20966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.292
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	413.66
PM7_COSMO_Volue_cubic_ang	452.31
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	12.292
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-7.899
PM7_Electronigativity_ev	7.899
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	7.101548030958343
OPENEYE_Name	[(1~{S})-2-(dodecylamino)-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1c(nc[nH]1)CC(C(=O)NCCCCCCCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](Cc1nc[nH]c1)[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/h19-21H/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:5,7,8,9,10,11,12,13,14,15,16,17,6,1,2,3,18,4,21,20,22,19,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-12.2924,4.6813,0;-.2824,-1.7601,0;-11.4841,4.0924,0;-10.6759,3.5035,0;-9.8677,2.9147,0;-9.0594,2.3258,0;-8.2512,1.737,0;-7.443,1.1481,0;-6.6347,.5593,0;-5.8265,-.0296,0;-5.0182,-.6185,0;-4.21,-1.2073,0;-3.4018,-1.7962,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-12.5868,4.2771,0;-11.9979,5.0854,0;-12.6965,4.9757,0;.1218,-2.0546,0;-.6865,-1.4657,0;-11.1897,4.4965,0;-11.7786,3.6883,0;-10.3815,3.9077,0;-10.9703,3.0994,0;-9.5732,3.3188,0;-10.1621,2.5106,0;-8.765,2.7299,0;-9.3539,1.9217,0;-7.9568,2.1411,0;-8.5456,1.3329,0;-7.1485,1.5522,0;-7.7374,.744,0;-6.3403,.9634,0;-6.9291,.1551,0;-5.5321,.3745,0;-6.1209,-.4337,0;-4.7238,-.2143,0;-5.3127,-1.0226,0;-3.9156,-.8032,0;-4.5044,-1.6114,0;-3.1073,-1.3921,0;-3.6962,-2.2003,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-2.6465,-2.8822,0;-1.7545,-3.7807,0;
Duplicates	CHEMBL107195_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107195_p7_t0.sdf