CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188592_m2_p0_t1 (2530578)

Formula C₁₈H₃₀N₈O

MW 374.49

InChIKey NNBLASKQLZCYBL-FXLDUKSKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.3841

PSA 126.15

MR 106.894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.19387

PM7_Total_Energy_ev -4385.366

PM7_Electronic_Energy_ev -36095.67232

PM7_Dipole_Debye 24.84105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.566

PM7_LUMO_Energy_ev -5.876

PM7_COSMO_Area_square_ang 436.1

PM7_COSMO_Volue_cubic_ang 474.6

PM7_Electron_Affinity_ev 5.876

PM7_Ionization_Energy_ev 13.566

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -9.721

PM7_Electronigativity_ev 9.721

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 12.288405851755527

OPENEYE_Name [1-[3-[amino-[[(1~{R})-1-phenylethyl]carbamoylamino]methylene]ammoniopropyl]triazol-4-yl]methyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(C)NC(=O)NC(=[NH+]CCCn2cc(nn2)C[NH+](C)C)N

Canonical_SMILES C[NH+](Cc1nnn(c1)CCC/[NH]=C(NC(=O)N[C@@H](c1ccccc1)C)/N)C

InChI 1/C18H28N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H4,19,20,21,22,27)/p+2/fC18H30N8O/h20-22,25H,19H2/q+2

InChI_3D 1S/C18H29N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14,20H,7,10-12,19H2,1-3H3,(H2,21,22,27)/p+1/b20-17-/t14-/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,3,15,4,5,17,16,14,6,18,7,8,9,10,22,25,24,23,19,20,26,21,27/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;s8;;s15;s15;s7s11;s8;d19;s6s16s20;s9;s9s10;s10s18;w9s17;s12s13s14;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s24;s25;s26;/rC:.073,11.3463,0;.5768,10.4825,0;-.927,11.3477,0;.0756,9.6112,0;-1.4283,10.4764,0;;-.9296,9.6037,0;.3065,-.9518,0;-.0656,5.0895,0;-.9339,6.5881,0;-2.3009,7.22,0;-.0629,-3.1571,0;-1.46,-3.3765,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;.8027,3.5908,0;-1.8022,8.0868,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.9309,4.5881,0;-.0671,6.0895,0;-.9354,7.5881,0;.8012,4.5908,0;-.8712,-2.5683,0;-1.7992,6.0868,0;.3223,11.7797,0;1.0768,10.484,0;-1.1771,11.7807,0;.3275,9.1793,0;-1.9283,10.4771,0;-.4756,.1543,0;-1.8675,6.9707,0;-2.7343,7.4694,0;-2.5503,6.7866,0;.2315,-2.753,0;-.3574,-3.5613,0;.3412,-3.4516,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-1.7545,-3.7807,0;.1218,-2.0545,0;-.6865,-1.4656,0;.3042,2.59,0;1.3042,2.5916,0;1.3058,1.5916,0;.3058,1.59,0;.3027,3.59,0;1.3027,3.5916,0;-2.2356,8.3362,0;-.9301,4.0881,0;-1.3643,4.8375,0;.3655,6.3401,0;-.5028,7.8388,0;1.2338,4.8415,0;-1.2753,-2.2739,0;

Duplicates CHEMBL5188592_m2_p0_t1;CHEMBL5188592_m2_p7_t0;CHEMBL5188592_m2_p7_t1;CHEMBL5221885_p0_t1;CHEMBL5221885_p7_t0;CHEMBL5221885_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t1.sdf

Formula	C₁₈H₃₀N₈O
MW	374.49
InChIKey	NNBLASKQLZCYBL-FXLDUKSKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.3841
PSA	126.15
MR	106.894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.19387
PM7_Total_Energy_ev	-4385.366
PM7_Electronic_Energy_ev	-36095.67232
PM7_Dipole_Debye	24.84105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.566
PM7_LUMO_Energy_ev	-5.876
PM7_COSMO_Area_square_ang	436.1
PM7_COSMO_Volue_cubic_ang	474.6
PM7_Electron_Affinity_ev	5.876
PM7_Ionization_Energy_ev	13.566
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-9.721
PM7_Electronigativity_ev	9.721
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	12.288405851755527
OPENEYE_Name	[1-[3-[amino-[[(1~{R})-1-phenylethyl]carbamoylamino]methylene]ammoniopropyl]triazol-4-yl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C)NC(=O)NC(=[NH+]CCCn2cc(nn2)C[NH+](C)C)N
Canonical_SMILES	C[NH+](Cc1nnn(c1)CCC/[NH]=C(NC(=O)N[C@@H](c1ccccc1)C)/N)C
InChI	1/C18H28N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H4,19,20,21,22,27)/p+2/fC18H30N8O/h20-22,25H,19H2/q+2
InChI_3D	1S/C18H29N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14,20H,7,10-12,19H2,1-3H3,(H2,21,22,27)/p+1/b20-17-/t14-/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,3,15,4,5,17,16,14,6,18,7,8,9,10,22,25,24,23,19,20,26,21,27/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;s8;;s15;s15;s7s11;s8;d19;s6s16s20;s9;s9s10;s10s18;w9s17;s12s13s14;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s24;s25;s26;/rC:.073,11.3463,0;.5768,10.4825,0;-.927,11.3477,0;.0756,9.6112,0;-1.4283,10.4764,0;;-.9296,9.6037,0;.3065,-.9518,0;-.0656,5.0895,0;-.9339,6.5881,0;-2.3009,7.22,0;-.0629,-3.1571,0;-1.46,-3.3765,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;.8027,3.5908,0;-1.8022,8.0868,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.9309,4.5881,0;-.0671,6.0895,0;-.9354,7.5881,0;.8012,4.5908,0;-.8712,-2.5683,0;-1.7992,6.0868,0;.3223,11.7797,0;1.0768,10.484,0;-1.1771,11.7807,0;.3275,9.1793,0;-1.9283,10.4771,0;-.4756,.1543,0;-1.8675,6.9707,0;-2.7343,7.4694,0;-2.5503,6.7866,0;.2315,-2.753,0;-.3574,-3.5613,0;.3412,-3.4516,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-1.7545,-3.7807,0;.1218,-2.0545,0;-.6865,-1.4656,0;.3042,2.59,0;1.3042,2.5916,0;1.3058,1.5916,0;.3058,1.59,0;.3027,3.59,0;1.3027,3.5916,0;-2.2356,8.3362,0;-.9301,4.0881,0;-1.3643,4.8375,0;.3655,6.3401,0;-.5028,7.8388,0;1.2338,4.8415,0;-1.2753,-2.2739,0;
Duplicates	CHEMBL5188592_m2_p0_t1;CHEMBL5188592_m2_p7_t0;CHEMBL5188592_m2_p7_t1;CHEMBL5221885_p0_t1;CHEMBL5221885_p7_t0;CHEMBL5221885_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t1.sdf