CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105745_p7 (5963)

Formula C₂₄H₃₀N₃O₃

MW 408.52

InChIKey UXFGATIIHSOJJZ-VHVZNPTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.3985

PSA 54.29

MR 128.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.84189

PM7_Total_Energy_ev -4790.75993

PM7_Electronic_Energy_ev -42647.99718

PM7_Dipole_Debye 6.29677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.365

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 437.17

PM7_COSMO_Volue_cubic_ang 506.14

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 11.365

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -7.4665

PM7_Electronigativity_ev 7.4665

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 7.150009266384507

OPENEYE_Name methyl (2~{S})-1-[2-[4-(p-tolylmethyl)piperazin-1-ium-1-yl]acetyl]indoline-2-carboxylate

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)C)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)C)cccc2

InChI 1/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3/p+1/fC24H30N3O3/h26H/q+1

InChI_3D 1S/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,8,4,5,6,7,16,17,18,19,15,23,24,10,11,9,12,20,14,13,26,27,25,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s9;;;s16;s17;s13s15;s10;;s11;s14;s12s14s20;s16s17s23;s18s19s24;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;0,1.0058,0;.868,-.4978,0;2.0793,10.5736,0;.3452,10.5164,0;2.1124,9.5689,0;.3784,9.5117,0;.868,1.5138,0;1.736,-.0012,0;1.1958,11.0422,0;1.2621,9.0329,0;1.736,1.0058,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;1.1628,12.0417,0;5.188,-.1156,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.5034,10.8384,0;-.0955,10.7526,0;2.5541,9.3347,0;-.0469,9.2488,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;.6631,12.0252,0;1.6626,12.0582,0;1.1463,12.5414,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL105745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p7.sdf

Formula	C₂₄H₃₀N₃O₃
MW	408.52
InChIKey	UXFGATIIHSOJJZ-VHVZNPTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.3985
PSA	54.29
MR	128.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.84189
PM7_Total_Energy_ev	-4790.75993
PM7_Electronic_Energy_ev	-42647.99718
PM7_Dipole_Debye	6.29677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.365
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	437.17
PM7_COSMO_Volue_cubic_ang	506.14
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	11.365
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-7.4665
PM7_Electronigativity_ev	7.4665
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	7.150009266384507
OPENEYE_Name	methyl (2~{S})-1-[2-[4-(p-tolylmethyl)piperazin-1-ium-1-yl]acetyl]indoline-2-carboxylate
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)C)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)C)cccc2
InChI	1/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3/p+1/fC24H30N3O3/h26H/q+1
InChI_3D	1S/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,8,4,5,6,7,16,17,18,19,15,23,24,10,11,9,12,20,14,13,26,27,25,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s9;;;s16;s17;s13s15;s10;;s11;s14;s12s14s20;s16s17s23;s18s19s24;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;0,1.0058,0;.868,-.4978,0;2.0793,10.5736,0;.3452,10.5164,0;2.1124,9.5689,0;.3784,9.5117,0;.868,1.5138,0;1.736,-.0012,0;1.1958,11.0422,0;1.2621,9.0329,0;1.736,1.0058,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;1.1628,12.0417,0;5.188,-.1156,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.5034,10.8384,0;-.0955,10.7526,0;2.5541,9.3347,0;-.0469,9.2488,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;.6631,12.0252,0;1.6626,12.0582,0;1.1463,12.5414,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL105745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p7.sdf