CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188863_m2_s0_t1 (2530875)

Formula C₂₄H₃₅N₆O₄

MW 471.58

InChIKey YPMMKSNNIJPJLZ-AZCIQVMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 2.4936

PSA 139.83

MR 131.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.91213

PM7_Total_Energy_ev -5707.78358

PM7_Electronic_Energy_ev -59803.00205

PM7_Dipole_Debye 11.635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.853

PM7_LUMO_Energy_ev -7.023

PM7_COSMO_Area_square_ang 415.08

PM7_COSMO_Volue_cubic_ang 587.02

PM7_Electron_Affinity_ev 7.023

PM7_Ionization_Energy_ev 11.853

PM7_Energy_Gap_ev 4.83

PM7_Global_Hardness_ev 2.415

PM7_Global_Softness_ev 0.4140786749482402

PM7_Chemical_Potential_ev -9.438

PM7_Electronigativity_ev 9.438

PM7_Back_Donation_Energy_ev -0.60375

PM7_Electrophilicity_ev 18.442203726708076

OPENEYE_Name (3~{R})-4-[[(1~{R})-1-[(1~{E})-1-[4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-3,3-dimethyl-butyl]amino]-3-hydroxy-butanoate

SMILES c1ccc2c(c1)CCN(C2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(CC(C)(C)C)NCC(CC(=O)[O-])O

Canonical_SMILES O[C@H](CC(=O)O)CN[C@@H](c1[nH]nn/n/1=C/CCC(=O)N1CCc2c(C1)cccc2)CC(C)(C)C

InChI 1/C24H34N6O4/c1-24(2,3)14-20(25-15-19(31)13-22(33)34)23-26-27-28-30(23)11-6-9-21(32)29-12-10-17-7-4-5-8-18(17)16-29/h4-5,7-8,11,19-20,25,31H,6,9-10,12-16H2,1-3H3/p+1/fC24H35N6O4/h26H/q+1

InChI_3D 1S/C24H36N6O4/c1-24(2,3)14-20(25-15-19(31)13-22(33)34)23-26-27-28-30(23)11-6-9-21(32)29-12-10-17-7-4-5-8-18(17)16-29/h4-5,7-8,11,19-20,25-26,31H,6,9-10,12-16H2,1-3H3,(H,33,34)/b30-11+/t19-,20-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,18,3,4,16,10,20,12,17,19,21,11,5,6,23,22,8,9,7,24,30,25,26,27,28,29,34,32,31,33/E:(1,2,3)(33,34)/F:m/E:m/CRV:30+1,34-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s6;s10;;;;s8;s9;s16;;s18;;s7s19;s17s21;s13s14s15s19;d7;s25;d26;s8s11s12;s7w20s27;s21s22;d9;d8;s9;s23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s30;s34;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;9.3763,.4399,0;5.005,1.8683,0;7.4892,-5.272,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.6675,-.6693,0;11.8897,-1.8504,0;11.4864,.1085,0;5.8683,1.3637,0;7.8043,-4.323,0;6.7317,.8591,0;10.7086,-1.0726,0;7.595,.3545,0;8.4346,-2.4249,0;9.7291,-1.2742,0;8.1194,-3.3739,0;11.6881,-.8709,0;10.0525,1.1766,0;9.5577,2.0474,0;8.576,1.8482,0;3.4848,1.0014,0;8.4637,.8498,0;8.7497,-1.4758,0;6.5097,-5.4736,0;5.0103,2.8683,0;8.1535,-6.0194,0;7.1704,-3.0588,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;12.5667,-.1796,0;12.7683,-1.159,0;13.1573,-.5685,0;12.3794,-1.7496,0;11.4,-1.9512,0;11.9905,-2.3401,0;10.9967,.0077,0;11.9762,.2093,0;11.3856,.5983,0;6.1206,1.7954,0;5.616,.932,0;7.3298,-4.1654,0;8.2788,-4.4805,0;6.4794,.4274,0;6.984,1.2908,0;10.8094,-1.5623,0;10.6078,-.5828,0;7.5924,-.1455,0;8.9091,-2.5824,0;7.96,-2.2673,0;9.83,-1.7639,0;8.594,-3.5315,0;8.4175,-1.1021,0;6.7967,-3.391,0;10.5493,1.1203,0;

Duplicates CHEMBL5188863_m2_s0_t1;CHEMBL5192491_m2_s0_t1;CHEMBL5221965_s0_t1;CHEMBL5222370_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188863_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188863_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188863_m2_s0_t1.sdf

Formula	C₂₄H₃₅N₆O₄
MW	471.58
InChIKey	YPMMKSNNIJPJLZ-AZCIQVMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	2.4936
PSA	139.83
MR	131.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.91213
PM7_Total_Energy_ev	-5707.78358
PM7_Electronic_Energy_ev	-59803.00205
PM7_Dipole_Debye	11.635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.853
PM7_LUMO_Energy_ev	-7.023
PM7_COSMO_Area_square_ang	415.08
PM7_COSMO_Volue_cubic_ang	587.02
PM7_Electron_Affinity_ev	7.023
PM7_Ionization_Energy_ev	11.853
PM7_Energy_Gap_ev	4.83
PM7_Global_Hardness_ev	2.415
PM7_Global_Softness_ev	0.4140786749482402
PM7_Chemical_Potential_ev	-9.438
PM7_Electronigativity_ev	9.438
PM7_Back_Donation_Energy_ev	-0.60375
PM7_Electrophilicity_ev	18.442203726708076
OPENEYE_Name	(3~{R})-4-[[(1~{R})-1-[(1~{E})-1-[4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-3,3-dimethyl-butyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc2c(c1)CCN(C2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(CC(C)(C)C)NCC(CC(=O)[O-])O
Canonical_SMILES	O[C@H](CC(=O)O)CN[C@@H](c1[nH]nn/n/1=C/CCC(=O)N1CCc2c(C1)cccc2)CC(C)(C)C
InChI	1/C24H34N6O4/c1-24(2,3)14-20(25-15-19(31)13-22(33)34)23-26-27-28-30(23)11-6-9-21(32)29-12-10-17-7-4-5-8-18(17)16-29/h4-5,7-8,11,19-20,25,31H,6,9-10,12-16H2,1-3H3/p+1/fC24H35N6O4/h26H/q+1
InChI_3D	1S/C24H36N6O4/c1-24(2,3)14-20(25-15-19(31)13-22(33)34)23-26-27-28-30(23)11-6-9-21(32)29-12-10-17-7-4-5-8-18(17)16-29/h4-5,7-8,11,19-20,25-26,31H,6,9-10,12-16H2,1-3H3,(H,33,34)/b30-11+/t19-,20-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,18,3,4,16,10,20,12,17,19,21,11,5,6,23,22,8,9,7,24,30,25,26,27,28,29,34,32,31,33/E:(1,2,3)(33,34)/F:m/E:m/CRV:30+1,34-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s6;s10;;;;s8;s9;s16;;s18;;s7s19;s17s21;s13s14s15s19;d7;s25;d26;s8s11s12;s7w20s27;s21s22;d9;d8;s9;s23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s30;s34;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;9.3763,.4399,0;5.005,1.8683,0;7.4892,-5.272,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.6675,-.6693,0;11.8897,-1.8504,0;11.4864,.1085,0;5.8683,1.3637,0;7.8043,-4.323,0;6.7317,.8591,0;10.7086,-1.0726,0;7.595,.3545,0;8.4346,-2.4249,0;9.7291,-1.2742,0;8.1194,-3.3739,0;11.6881,-.8709,0;10.0525,1.1766,0;9.5577,2.0474,0;8.576,1.8482,0;3.4848,1.0014,0;8.4637,.8498,0;8.7497,-1.4758,0;6.5097,-5.4736,0;5.0103,2.8683,0;8.1535,-6.0194,0;7.1704,-3.0588,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;12.5667,-.1796,0;12.7683,-1.159,0;13.1573,-.5685,0;12.3794,-1.7496,0;11.4,-1.9512,0;11.9905,-2.3401,0;10.9967,.0077,0;11.9762,.2093,0;11.3856,.5983,0;6.1206,1.7954,0;5.616,.932,0;7.3298,-4.1654,0;8.2788,-4.4805,0;6.4794,.4274,0;6.984,1.2908,0;10.8094,-1.5623,0;10.6078,-.5828,0;7.5924,-.1455,0;8.9091,-2.5824,0;7.96,-2.2673,0;9.83,-1.7639,0;8.594,-3.5315,0;8.4175,-1.1021,0;6.7967,-3.391,0;10.5493,1.1203,0;
Duplicates	CHEMBL5188863_m2_s0_t1;CHEMBL5192491_m2_s0_t1;CHEMBL5221965_s0_t1;CHEMBL5222370_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188863_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188863_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188863_m2_s0_t1.sdf