CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193354_p7 (2535839)

Formula C₂₉H₃₄N₂O₄

MW 474.6

InChIKey OGHBLOPMWJOCKL-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 4.3091

PSA 92.24

MR 141.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.42269

PM7_Total_Energy_ev -5572.77561

PM7_Electronic_Energy_ev -54739.85258

PM7_Dipole_Debye 20.97762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.709

PM7_LUMO_Energy_ev -2.207

PM7_COSMO_Area_square_ang 483.32

PM7_COSMO_Volue_cubic_ang 594.8

PM7_Electron_Affinity_ev 2.207

PM7_Ionization_Energy_ev 7.709

PM7_Energy_Gap_ev 5.502

PM7_Global_Hardness_ev 2.751

PM7_Global_Softness_ev 0.3635041802980734

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.68775

PM7_Electrophilicity_ev 4.467786986550346

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-(9-anthrylmethylammonio)-3-(1-ethylpropoxy)cyclohexene-1-carboxylate

SMILES c1ccc2c(c1)cc3ccccc3c2C[NH2+]C4CC(=CC(C4NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c2ccccc2cc2c1cccc2)C(=O)O)CC

InChI 1/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h30-31H

InChI_3D 1S/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/p+1/t26-,27+,28+/m0/s1

AuxInfo 1/1/N:24,25,23,27,28,1,2,3,4,5,6,7,8,9,19,15,26,18,10,11,16,29,12,13,14,21,20,22,17,31,30,33,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;;d15;s16;;s16;s15;s19;s20s21;s18;;;s14;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;1.2929,6.7904,0;.9579,5.8481,0;-.0261,5.6699,0;4.5598,6.8095,0;1.6021,5.0831,0;2.282,6.9695,0;2.5912,5.2623,0;2.9362,6.2064,0;5.1975,7.5798,0;3.1992,10.2438,0;-.5505,8.851,0;2.5985,2.5123,0;2.2618,9.8956,0;.387,9.1992,0;1.3244,9.5474,0;3.5739,6.9767,0;2.5959,3.5123,0;-.6724,6.4329,0;4.908,5.8721,0;-.3637,4.7286,0;1.6726,8.61,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;.9692,7.1714,0;1.7748,4.6139,0;1.1697,4.832,0;2.7128,7.2232,0;3.0836,5.1758,0;3.3698,5.9575,0;5.5827,7.2609,0;4.8124,7.8986,0;5.5164,7.9649,0;3.0251,10.7125,0;3.3733,9.7751,0;3.6679,10.4179,0;-.7246,9.3197,0;-.3763,8.3823,0;-1.0192,8.6768,0;3.0985,2.5136,0;2.0985,2.511,0;2.4359,9.4269,0;2.0877,10.3643,0;.2129,9.6679,0;.5611,8.7305,0;1.1503,10.0161,0;3.3998,7.4454,0;3.0959,3.5136,0;2.0959,3.511,0;

Duplicates CHEMBL5193354_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p7.sdf

Formula	C₂₉H₃₄N₂O₄
MW	474.6
InChIKey	OGHBLOPMWJOCKL-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	4.3091
PSA	92.24
MR	141.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.42269
PM7_Total_Energy_ev	-5572.77561
PM7_Electronic_Energy_ev	-54739.85258
PM7_Dipole_Debye	20.97762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.709
PM7_LUMO_Energy_ev	-2.207
PM7_COSMO_Area_square_ang	483.32
PM7_COSMO_Volue_cubic_ang	594.8
PM7_Electron_Affinity_ev	2.207
PM7_Ionization_Energy_ev	7.709
PM7_Energy_Gap_ev	5.502
PM7_Global_Hardness_ev	2.751
PM7_Global_Softness_ev	0.3635041802980734
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.68775
PM7_Electrophilicity_ev	4.467786986550346
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-(9-anthrylmethylammonio)-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1ccc2c(c1)cc3ccccc3c2C[NH2+]C4CC(=CC(C4NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c2ccccc2cc2c1cccc2)C(=O)O)CC
InChI	1/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h30-31H
InChI_3D	1S/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/p+1/t26-,27+,28+/m0/s1
AuxInfo	1/1/N:24,25,23,27,28,1,2,3,4,5,6,7,8,9,19,15,26,18,10,11,16,29,12,13,14,21,20,22,17,31,30,33,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;;d15;s16;;s16;s15;s19;s20s21;s18;;;s14;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;1.2929,6.7904,0;.9579,5.8481,0;-.0261,5.6699,0;4.5598,6.8095,0;1.6021,5.0831,0;2.282,6.9695,0;2.5912,5.2623,0;2.9362,6.2064,0;5.1975,7.5798,0;3.1992,10.2438,0;-.5505,8.851,0;2.5985,2.5123,0;2.2618,9.8956,0;.387,9.1992,0;1.3244,9.5474,0;3.5739,6.9767,0;2.5959,3.5123,0;-.6724,6.4329,0;4.908,5.8721,0;-.3637,4.7286,0;1.6726,8.61,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;.9692,7.1714,0;1.7748,4.6139,0;1.1697,4.832,0;2.7128,7.2232,0;3.0836,5.1758,0;3.3698,5.9575,0;5.5827,7.2609,0;4.8124,7.8986,0;5.5164,7.9649,0;3.0251,10.7125,0;3.3733,9.7751,0;3.6679,10.4179,0;-.7246,9.3197,0;-.3763,8.3823,0;-1.0192,8.6768,0;3.0985,2.5136,0;2.0985,2.511,0;2.4359,9.4269,0;2.0877,10.3643,0;.2129,9.6679,0;.5611,8.7305,0;1.1503,10.0161,0;3.3998,7.4454,0;3.0959,3.5136,0;2.0959,3.511,0;
Duplicates	CHEMBL5193354_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p7.sdf