CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185151_p7 (2526912)

Formula C₂₉H₃₅N₃O₄

MW 489.61

InChIKey RKVUJSBAPOGGOU-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.151

PSA 108.03

MR 143.329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.72656

PM7_Total_Energy_ev -5772.65843

PM7_Electronic_Energy_ev -54228.03369

PM7_Dipole_Debye 22.74334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.676

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 519.9

PM7_COSMO_Volue_cubic_ang 609.01

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 7.676

PM7_Energy_Gap_ev 6.513

PM7_Global_Hardness_ev 3.2565

PM7_Global_Softness_ev 0.30707815138952865

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -0.814125

PM7_Electrophilicity_ev 2.998922194073392

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(1~{H}-indol-5-yl)phenyl]methylammonio]cyclohexene-1-carboxylate

SMILES c1cc(ccc1c2ccc3c(c2)cc[nH]3)C[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+]Cc1ccc(cc1)c1ccc2c(c1)cc[nH]2)C(=O)O)CC

InChI 1/C29H35N3O4/c1-4-24(5-2)36-27-16-23(29(34)35)15-26(28(27)32-18(3)33)31-17-19-6-8-20(9-7-19)21-10-11-25-22(14-21)12-13-30-25/h6-14,16,24,26-28,30-31H,4-5,15,17H2,1-3H3,(H,32,33)(H,34,35)/f/h31-32H

InChI_3D 1S/C29H35N3O4/c1-4-24(5-2)36-27-16-23(29(34)35)15-26(28(27)32-18(3)33)31-17-19-6-8-20(9-7-19)21-10-11-25-22(14-21)12-13-30-25/h6-14,16,24,26-28,30-31H,4-5,15,17H2,1-3H3,(H,32,33)(H,34,35)/p+1/t26-,27+,28+/m0/s1

AuxInfo 1/1/N:24,25,23,27,28,4,5,1,2,3,6,7,9,8,19,15,26,18,13,11,12,10,16,29,14,21,20,22,17,30,32,31,34,33,35,36/E:(1,2)(4,5)(6,7)(8,9)(34,35)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d8s11;s4d5;s6d10;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s9s14;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;s32;s32;/rC:-1.7306,0,0;-.861,-1.5013,0;0,1.0058,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;-2.6049,-1.509,0;1.736,1.0058,0;-5.8941,-4.8942,0;-6.5328,-4.1247,0;-7.518,-4.2959,0;-2.8201,-3.7882,0;-6.1912,-3.1848,0;-4.9038,-4.7221,0;-5.2008,-3.0127,0;-4.5521,-3.7805,0;-1.9563,-4.2921,0;-2.9161,-7.481,0;-6.916,-7.4632,0;-3.4702,-2.0102,0;-3.916,-7.4765,0;-5.916,-7.4676,0;-4.916,-7.4721,0;2.6938,1.3169,0;-3.6883,-4.2844,0;-4.3355,-2.5115,0;-7.8624,-5.2347,0;-2.8156,-2.7882,0;-8.1589,-3.5282,0;-4.9116,-6.4721,0;-1.7306,.5,0;-.4272,-1.75,0;-.4337,1.2545,0;-3.0331,-.2532,0;-1.7286,-2.5051,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-6.067,-5.3634,0;-6.1904,-2.6848,0;-6.6835,-3.0977,0;-4.4119,-4.8121,0;-5.3716,-2.5428,0;-4.2305,-3.3976,0;-1.7043,-3.8602,0;-2.2082,-4.724,0;-1.5244,-4.544,0;-2.9183,-7.981,0;-2.9138,-6.981,0;-2.4161,-7.4832,0;-6.9138,-6.9632,0;-6.9182,-7.9632,0;-7.416,-7.4609,0;-3.7208,-1.5776,0;-3.2196,-2.4429,0;-3.9138,-6.9765,0;-3.9183,-7.9765,0;-5.9183,-7.9676,0;-5.9138,-6.9676,0;-4.9183,-7.9721,0;2.8483,1.7924,0;-3.6905,-4.7843,0;-4.0849,-2.9441,0;-4.5861,-2.0788,0;

Duplicates CHEMBL5185151_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185151_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185151_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185151_p7.sdf

Formula	C₂₉H₃₅N₃O₄
MW	489.61
InChIKey	RKVUJSBAPOGGOU-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.151
PSA	108.03
MR	143.329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.72656
PM7_Total_Energy_ev	-5772.65843
PM7_Electronic_Energy_ev	-54228.03369
PM7_Dipole_Debye	22.74334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.676
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	519.9
PM7_COSMO_Volue_cubic_ang	609.01
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	7.676
PM7_Energy_Gap_ev	6.513
PM7_Global_Hardness_ev	3.2565
PM7_Global_Softness_ev	0.30707815138952865
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-0.814125
PM7_Electrophilicity_ev	2.998922194073392
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(1~{H}-indol-5-yl)phenyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1cc(ccc1c2ccc3c(c2)cc[nH]3)C[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+]Cc1ccc(cc1)c1ccc2c(c1)cc[nH]2)C(=O)O)CC
InChI	1/C29H35N3O4/c1-4-24(5-2)36-27-16-23(29(34)35)15-26(28(27)32-18(3)33)31-17-19-6-8-20(9-7-19)21-10-11-25-22(14-21)12-13-30-25/h6-14,16,24,26-28,30-31H,4-5,15,17H2,1-3H3,(H,32,33)(H,34,35)/f/h31-32H
InChI_3D	1S/C29H35N3O4/c1-4-24(5-2)36-27-16-23(29(34)35)15-26(28(27)32-18(3)33)31-17-19-6-8-20(9-7-19)21-10-11-25-22(14-21)12-13-30-25/h6-14,16,24,26-28,30-31H,4-5,15,17H2,1-3H3,(H,32,33)(H,34,35)/p+1/t26-,27+,28+/m0/s1
AuxInfo	1/1/N:24,25,23,27,28,4,5,1,2,3,6,7,9,8,19,15,26,18,13,11,12,10,16,29,14,21,20,22,17,30,32,31,34,33,35,36/E:(1,2)(4,5)(6,7)(8,9)(34,35)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d8s11;s4d5;s6d10;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s9s14;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;s32;s32;/rC:-1.7306,0,0;-.861,-1.5013,0;0,1.0058,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;-2.6049,-1.509,0;1.736,1.0058,0;-5.8941,-4.8942,0;-6.5328,-4.1247,0;-7.518,-4.2959,0;-2.8201,-3.7882,0;-6.1912,-3.1848,0;-4.9038,-4.7221,0;-5.2008,-3.0127,0;-4.5521,-3.7805,0;-1.9563,-4.2921,0;-2.9161,-7.481,0;-6.916,-7.4632,0;-3.4702,-2.0102,0;-3.916,-7.4765,0;-5.916,-7.4676,0;-4.916,-7.4721,0;2.6938,1.3169,0;-3.6883,-4.2844,0;-4.3355,-2.5115,0;-7.8624,-5.2347,0;-2.8156,-2.7882,0;-8.1589,-3.5282,0;-4.9116,-6.4721,0;-1.7306,.5,0;-.4272,-1.75,0;-.4337,1.2545,0;-3.0331,-.2532,0;-1.7286,-2.5051,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-6.067,-5.3634,0;-6.1904,-2.6848,0;-6.6835,-3.0977,0;-4.4119,-4.8121,0;-5.3716,-2.5428,0;-4.2305,-3.3976,0;-1.7043,-3.8602,0;-2.2082,-4.724,0;-1.5244,-4.544,0;-2.9183,-7.981,0;-2.9138,-6.981,0;-2.4161,-7.4832,0;-6.9138,-6.9632,0;-6.9182,-7.9632,0;-7.416,-7.4609,0;-3.7208,-1.5776,0;-3.2196,-2.4429,0;-3.9138,-6.9765,0;-3.9183,-7.9765,0;-5.9183,-7.9676,0;-5.9138,-6.9676,0;-4.9183,-7.9721,0;2.8483,1.7924,0;-3.6905,-4.7843,0;-4.0849,-2.9441,0;-4.5861,-2.0788,0;
Duplicates	CHEMBL5185151_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185151_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185151_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185151_p7.sdf