CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194655_s0_p7 (2537286)

Formula C₃₃H₃₈N₃O₄

MW 540.68

InChIKey YKTRKCDHVHRRLM-FUCQVXMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.93

logP 7.1658

PSA 100.03

MR 163.901

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.49772

PM7_Total_Energy_ev -6298.93621

PM7_Electronic_Energy_ev -67016.84289

PM7_Dipole_Debye 15.63491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.039

PM7_LUMO_Energy_ev -3.487

PM7_COSMO_Area_square_ang 522.35

PM7_COSMO_Volue_cubic_ang 687.68

PM7_Electron_Affinity_ev 3.487

PM7_Ionization_Energy_ev 11.039

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -7.263

PM7_Electronigativity_ev 7.263

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 6.985059454449153

OPENEYE_Name 5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-[[(3~{S},5~{S})-3,5-dimethylpiperidin-1-ium-1-yl]methyl]phenyl]-~{N}-ethyl-isoxazole-3-carboxamide

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CC(CC(C5)C)C)C

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[N@@H+]1C[C@@H](C)C[C@@H](C1)C)c1cc(c2ccc(cc2)C)c(cc1O)O

InChI 1/C33H37N3O4/c1-5-34-33(39)31-30(25-12-8-23(9-13-25)19-36-17-21(3)14-22(4)18-36)32(40-35-31)27-15-26(28(37)16-29(27)38)24-10-6-20(2)7-11-24/h6-13,15-16,21-22,37-38H,5,14,17-19H2,1-4H3,(H,34,39)/p+1/fC33H38N3O4/h34,36H/q+1

InChI_3D 1S/C33H37N3O4/c1-5-34-33(39)31-30(25-12-8-23(9-13-25)19-36-17-21(3)14-22(4)18-36)32(40-35-31)27-15-26(28(37)16-29(27)38)24-10-6-20(2)7-11-24/h6-13,15-16,21-22,37-38H,5,14,17-19H2,1-4H3,(H,34,39)/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:31,28,29,30,33,5,6,7,8,1,2,3,4,23,9,10,24,25,32,16,26,27,17,11,12,13,14,18,19,15,21,20,22,36,34,35,39,40,37,38/E:(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(21,22)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;;s23s24;s23s25;s16;s26;s27;;s17;s31;d21;s24s25s32;s22s33;d22;s20s34;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;s39;s40;s35;/rC:1.6873,7.6638,0;.6155,6.2995,0;-2.0831,5.8295,0;-3.41,4.7116,0;2.4778,7.0428,0;1.4059,5.6785,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-1.543,7.9954,0;-1.2616,9.9807,0;.7602,7.289,0;-3.0671,5.6511,0;-.6159,8.3702,0;-2.3335,8.6164,0;-4.1946,6.9894,0;2.3411,6.047,0;-1.7718,4.1135,0;-.4712,9.3597,0;-2.1968,9.6122,0;-3.9559,7.9604,0;-5.1936,6.9189,0;-5.722,6.0699,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;3.1274,5.4292,0;-1.4629,-1.1481,0;2.5912,.7997,0;-7.7781,4.4048,0;-1.1275,3.3488,0;-7.2498,5.2539,0;-5.5717,7.8464,0;0,2.0104,0;-6.7214,6.1029,0;-5.2508,5.1878,0;-4.8028,8.4929,0;.4576,9.7304,0;-2.9831,10.23,0;1.7575,8.1589,0;.1511,6.1142,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.9413,7.2303,0;1.3335,5.1838,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.6132,7.5003,0;-1.1892,10.4754,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;3.4363,5.8224,0;3.5206,5.1203,0;2.8185,5.0361,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-8.2026,4.669,0;-7.3536,4.1407,0;-8.0423,3.9803,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.8252,4.9897,0;-7.6743,5.518,0;-6.957,6.5439,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;

Duplicates CHEMBL5194655_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p7.sdf

Formula	C₃₃H₃₈N₃O₄
MW	540.68
InChIKey	YKTRKCDHVHRRLM-FUCQVXMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.93
logP	7.1658
PSA	100.03
MR	163.901
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.49772
PM7_Total_Energy_ev	-6298.93621
PM7_Electronic_Energy_ev	-67016.84289
PM7_Dipole_Debye	15.63491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.039
PM7_LUMO_Energy_ev	-3.487
PM7_COSMO_Area_square_ang	522.35
PM7_COSMO_Volue_cubic_ang	687.68
PM7_Electron_Affinity_ev	3.487
PM7_Ionization_Energy_ev	11.039
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-7.263
PM7_Electronigativity_ev	7.263
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	6.985059454449153
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-[[(3~{S},5~{S})-3,5-dimethylpiperidin-1-ium-1-yl]methyl]phenyl]-~{N}-ethyl-isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CC(CC(C5)C)C)C
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[N@@H+]1C[C@@H](C)C[C@@H](C1)C)c1cc(c2ccc(cc2)C)c(cc1O)O
InChI	1/C33H37N3O4/c1-5-34-33(39)31-30(25-12-8-23(9-13-25)19-36-17-21(3)14-22(4)18-36)32(40-35-31)27-15-26(28(37)16-29(27)38)24-10-6-20(2)7-11-24/h6-13,15-16,21-22,37-38H,5,14,17-19H2,1-4H3,(H,34,39)/p+1/fC33H38N3O4/h34,36H/q+1
InChI_3D	1S/C33H37N3O4/c1-5-34-33(39)31-30(25-12-8-23(9-13-25)19-36-17-21(3)14-22(4)18-36)32(40-35-31)27-15-26(28(37)16-29(27)38)24-10-6-20(2)7-11-24/h6-13,15-16,21-22,37-38H,5,14,17-19H2,1-4H3,(H,34,39)/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:31,28,29,30,33,5,6,7,8,1,2,3,4,23,9,10,24,25,32,16,26,27,17,11,12,13,14,18,19,15,21,20,22,36,34,35,39,40,37,38/E:(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(21,22)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;;s23s24;s23s25;s16;s26;s27;;s17;s31;d21;s24s25s32;s22s33;d22;s20s34;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;s39;s40;s35;/rC:1.6873,7.6638,0;.6155,6.2995,0;-2.0831,5.8295,0;-3.41,4.7116,0;2.4778,7.0428,0;1.4059,5.6785,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-1.543,7.9954,0;-1.2616,9.9807,0;.7602,7.289,0;-3.0671,5.6511,0;-.6159,8.3702,0;-2.3335,8.6164,0;-4.1946,6.9894,0;2.3411,6.047,0;-1.7718,4.1135,0;-.4712,9.3597,0;-2.1968,9.6122,0;-3.9559,7.9604,0;-5.1936,6.9189,0;-5.722,6.0699,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;3.1274,5.4292,0;-1.4629,-1.1481,0;2.5912,.7997,0;-7.7781,4.4048,0;-1.1275,3.3488,0;-7.2498,5.2539,0;-5.5717,7.8464,0;0,2.0104,0;-6.7214,6.1029,0;-5.2508,5.1878,0;-4.8028,8.4929,0;.4576,9.7304,0;-2.9831,10.23,0;1.7575,8.1589,0;.1511,6.1142,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.9413,7.2303,0;1.3335,5.1838,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.6132,7.5003,0;-1.1892,10.4754,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;3.4363,5.8224,0;3.5206,5.1203,0;2.8185,5.0361,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-8.2026,4.669,0;-7.3536,4.1407,0;-8.0423,3.9803,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.8252,4.9897,0;-7.6743,5.518,0;-6.957,6.5439,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;
Duplicates	CHEMBL5194655_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p7.sdf