CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198567_s0_t1 (2541492)

Formula C₃₁H₃₈N₅O₇

MW 592.67

InChIKey OGFNLWYPVSUKHL-ZATUWQMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.82

logP 2.6768

PSA 172.46

MR 166.745

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.18579

PM7_Total_Energy_ev -7310.55241

PM7_Electronic_Energy_ev -82640.33098

PM7_Dipole_Debye 9.61844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.668

PM7_LUMO_Energy_ev -5.991

PM7_COSMO_Area_square_ang 529.66

PM7_COSMO_Volue_cubic_ang 729.29

PM7_Electron_Affinity_ev 5.991

PM7_Ionization_Energy_ev 11.668

PM7_Energy_Gap_ev 5.677

PM7_Global_Hardness_ev 2.8385

PM7_Global_Softness_ev 0.35229874933943983

PM7_Chemical_Potential_ev -8.8295

PM7_Electronigativity_ev 8.8295

PM7_Back_Donation_Energy_ev -0.709625

PM7_Electrophilicity_ev 13.732617623744936

OPENEYE_Name ~{tert}-butyl (~{N}~{Z})-~{N}-[1-[(1~{R})-2-[[(1~{S})-3-(benzylamino)-2,3-dioxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]amino]-1-(cyclopropylmethyl)-2-oxo-ethyl]-2-oxo-pyridin-1-ium-3-ylidene]carbamate

SMILES c1ccc(cc1)CNC(=O)C(=O)C(CC2C(=O)NCC2)NC(=O)C(CC3CC3)[N+]4=CC=CC(=NC(=O)OC(C)(C)C)C4=O

Canonical_SMILES O=C(OC(C)(C)C)/N=C1/C=CC=[N](C1=O)[C@@H](C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)C[C@@H]1CCNC1=O)CC1CC1

InChI 1/C31H37N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H2-,32,33,34,38,39,40)/p+1/fC31H38N5O7/h32-34H/q+1

InChI_3D 1S/C31H38N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/b35-22-/t21-,23-,24+/m0/s1

AuxInfo 1/6/N:23,24,25,1,2,3,7,4,5,8,17,18,19,20,9,28,27,26,22,6,21,12,29,30,13,11,15,14,10,16,31,32,35,36,34,33,39,38,41,40,37,42,43/E:(1,2,3)(5,6)(8,9)(11,12)/F:m/E:m/CRV:36+1,38-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s8s10;;s13;;;;s17;;s19;s11s19;s17s18;;;;s6;s21;s22;s13s27;s15s28;s23s24s25;s11s20;d9s10s30;w12s16;s14s26;s15s29;d10;d11;d13;d14;d15;d16;s16s31;s1;s2;s3;s4;s5;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s35;s36;/rC:-1.8391,9.1316,0;-1.842,8.1316,0;-.9745,9.6342,0;-.9715,7.629,0;-.104,9.1316,0;-.0981,8.1264,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.2284,4.8326,0;.8675,.4975,0;2.5,5.6264,0;1.634,6.1264,0;1,3.7604,0;2.5995,.495,0;-2.9247,4.7469,0;-3.691,4.1044,0;5.1462,3.6303,0;6.0605,3.2215,0;5.25,4.6264,0;-2.75,3.7604,0;3.4619,-2.0063,0;2.4634,-1.0048,0;4.4634,-1.0077,0;.7679,7.6264,0;3.5,4.6264,0;-1,3.7604,0;2.5,4.6264,0;0,3.7604,0;3.4634,-1.0063,0;6.7324,3.9684,0;0,2.0104,0;1.7328,-.0038,0;1.634,7.1264,0;1.5,4.6264,0;1.735,2.0001,0;6.634,5.7467,0;3.366,6.1264,0;.7679,5.6264,0;1.5,2.8944,0;2.601,1.495,0;3.4648,-.0063,0;-2.2721,9.3816,0;-2.2754,7.8822,0;-.9753,10.1342,0;-.973,7.129,0;.3283,9.3828,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-3.1747,5.1799,0;-2.4549,4.9181,0;-3.9414,3.6717,0;-4.0738,4.4261,0;4.9913,3.1549,0;4.6571,3.7342,0;6.465,2.9276,0;5.8102,2.7887,0;5.1982,5.1237,0;-2.8372,3.2681,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.4641,-.5048,0;2.4627,-1.5048,0;1.9634,-1.0041,0;4.4641,-.5077,0;4.4627,-1.5077,0;4.9634,-1.0084,0;.5179,7.1934,0;1.0179,8.0594,0;3.5,4.1264,0;3.5,5.1264,0;-1,4.2604,0;-1,3.2604,0;2.5,4.1264,0;0,4.2604,0;7.2298,3.9174,0;2.067,7.3764,0;1.25,5.0594,0;

Duplicates CHEMBL5198567_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198567_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198567_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198567_s0_t1.sdf

Formula	C₃₁H₃₈N₅O₇
MW	592.67
InChIKey	OGFNLWYPVSUKHL-ZATUWQMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.82
logP	2.6768
PSA	172.46
MR	166.745
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.18579
PM7_Total_Energy_ev	-7310.55241
PM7_Electronic_Energy_ev	-82640.33098
PM7_Dipole_Debye	9.61844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.668
PM7_LUMO_Energy_ev	-5.991
PM7_COSMO_Area_square_ang	529.66
PM7_COSMO_Volue_cubic_ang	729.29
PM7_Electron_Affinity_ev	5.991
PM7_Ionization_Energy_ev	11.668
PM7_Energy_Gap_ev	5.677
PM7_Global_Hardness_ev	2.8385
PM7_Global_Softness_ev	0.35229874933943983
PM7_Chemical_Potential_ev	-8.8295
PM7_Electronigativity_ev	8.8295
PM7_Back_Donation_Energy_ev	-0.709625
PM7_Electrophilicity_ev	13.732617623744936
OPENEYE_Name	~{tert}-butyl (~{N}~{Z})-~{N}-[1-[(1~{R})-2-[[(1~{S})-3-(benzylamino)-2,3-dioxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]amino]-1-(cyclopropylmethyl)-2-oxo-ethyl]-2-oxo-pyridin-1-ium-3-ylidene]carbamate
SMILES	c1ccc(cc1)CNC(=O)C(=O)C(CC2C(=O)NCC2)NC(=O)C(CC3CC3)[N+]4=CC=CC(=NC(=O)OC(C)(C)C)C4=O
Canonical_SMILES	O=C(OC(C)(C)C)/N=C1/C=CC=[N](C1=O)[C@@H](C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)C[C@@H]1CCNC1=O)CC1CC1
InChI	1/C31H37N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H2-,32,33,34,38,39,40)/p+1/fC31H38N5O7/h32-34H/q+1
InChI_3D	1S/C31H38N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/b35-22-/t21-,23-,24+/m0/s1
AuxInfo	1/6/N:23,24,25,1,2,3,7,4,5,8,17,18,19,20,9,28,27,26,22,6,21,12,29,30,13,11,15,14,10,16,31,32,35,36,34,33,39,38,41,40,37,42,43/E:(1,2,3)(5,6)(8,9)(11,12)/F:m/E:m/CRV:36+1,38-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s8s10;;s13;;;;s17;;s19;s11s19;s17s18;;;;s6;s21;s22;s13s27;s15s28;s23s24s25;s11s20;d9s10s30;w12s16;s14s26;s15s29;d10;d11;d13;d14;d15;d16;s16s31;s1;s2;s3;s4;s5;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s35;s36;/rC:-1.8391,9.1316,0;-1.842,8.1316,0;-.9745,9.6342,0;-.9715,7.629,0;-.104,9.1316,0;-.0981,8.1264,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.2284,4.8326,0;.8675,.4975,0;2.5,5.6264,0;1.634,6.1264,0;1,3.7604,0;2.5995,.495,0;-2.9247,4.7469,0;-3.691,4.1044,0;5.1462,3.6303,0;6.0605,3.2215,0;5.25,4.6264,0;-2.75,3.7604,0;3.4619,-2.0063,0;2.4634,-1.0048,0;4.4634,-1.0077,0;.7679,7.6264,0;3.5,4.6264,0;-1,3.7604,0;2.5,4.6264,0;0,3.7604,0;3.4634,-1.0063,0;6.7324,3.9684,0;0,2.0104,0;1.7328,-.0038,0;1.634,7.1264,0;1.5,4.6264,0;1.735,2.0001,0;6.634,5.7467,0;3.366,6.1264,0;.7679,5.6264,0;1.5,2.8944,0;2.601,1.495,0;3.4648,-.0063,0;-2.2721,9.3816,0;-2.2754,7.8822,0;-.9753,10.1342,0;-.973,7.129,0;.3283,9.3828,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-3.1747,5.1799,0;-2.4549,4.9181,0;-3.9414,3.6717,0;-4.0738,4.4261,0;4.9913,3.1549,0;4.6571,3.7342,0;6.465,2.9276,0;5.8102,2.7887,0;5.1982,5.1237,0;-2.8372,3.2681,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.4641,-.5048,0;2.4627,-1.5048,0;1.9634,-1.0041,0;4.4641,-.5077,0;4.4627,-1.5077,0;4.9634,-1.0084,0;.5179,7.1934,0;1.0179,8.0594,0;3.5,4.1264,0;3.5,5.1264,0;-1,4.2604,0;-1,3.2604,0;2.5,4.1264,0;0,4.2604,0;7.2298,3.9174,0;2.067,7.3764,0;1.25,5.0594,0;
Duplicates	CHEMBL5198567_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198567_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198567_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198567_s0_t1.sdf