CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194655_s0_p0 (2537285)

Formula C₃₃H₃₇N₃O₄

MW 539.67

InChIKey YKTRKCDHVHRRLM-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.93

logP 6.9516

PSA 98.83

MR 162.938

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.96142

PM7_Total_Energy_ev -6291.25953

PM7_Electronic_Energy_ev -65540.51003

PM7_Dipole_Debye 3.73538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 533.48

PM7_COSMO_Volue_cubic_ang 677.57

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.742610248447205

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CC(CC(C5)C)C)C

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1C[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)/f/h34H

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)/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.7804,4.4812,0;-3.0817,4.1284,0;.8675,5.5233,0;-.8675,5.5233,0;-4.9848,3.497,0;-3.2861,3.1442,0;.8675,4.5181,0;-.8675,4.5181,0;-2.676,6.0818,0;-4.1704,7.4187,0;-3.8299,4.7919,0;0,6.0208,0;-3.6265,5.771,0;-2.4716,7.066,0;0,7.0208,0;-4.2387,2.8235,0;0,4.0104,0;-4.3748,6.4345,0;-3.2177,7.7394,0;-.8082,7.6096,0;.8095,7.6105,0;1.7605,7.3016,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-4.442,1.8444,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.1458,6.7108,0;0,3.0104,0;3.4547,7.6619,0;.501,8.5634,0;0,2.0104,0;2.5036,7.9708,0;1.9686,6.3235,0;-.5036,8.5625,0;-5.3239,6.1197,0;-3.0144,8.7186,0;-5.1531,4.8146,0;-2.6071,4.2859,0;1.3001,5.7739,0;-1.3002,5.7739,0;-5.4601,3.3417,0;-2.9119,2.8125,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.3034,5.7484,0;-4.5445,7.7505,0;.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;-4.9316,1.9461,0;-3.9524,1.7428,0;-4.5437,1.3549,0;-.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;3.6213,6.5564,0;2.9913,6.2353,0;2.6702,6.8653,0;.5,3.0104,0;-.5,3.0104,0;3.9303,7.5074,0;3.6092,8.1375,0;2.3996,8.4599,0;-5.6975,6.452,0;-2.5396,8.8753,0;

Duplicates CHEMBL5194655_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p0.sdf

Formula	C₃₃H₃₇N₃O₄
MW	539.67
InChIKey	YKTRKCDHVHRRLM-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.93
logP	6.9516
PSA	98.83
MR	162.938
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.96142
PM7_Total_Energy_ev	-6291.25953
PM7_Electronic_Energy_ev	-65540.51003
PM7_Dipole_Debye	3.73538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	533.48
PM7_COSMO_Volue_cubic_ang	677.57
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.742610248447205
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-[[(3~{S},5~{S})-3,5-dimethyl-1-piperidyl]methyl]phenyl]-~{N}-ethyl-isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CC(CC(C5)C)C)C
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1C[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)/f/h34H
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)/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.7804,4.4812,0;-3.0817,4.1284,0;.8675,5.5233,0;-.8675,5.5233,0;-4.9848,3.497,0;-3.2861,3.1442,0;.8675,4.5181,0;-.8675,4.5181,0;-2.676,6.0818,0;-4.1704,7.4187,0;-3.8299,4.7919,0;0,6.0208,0;-3.6265,5.771,0;-2.4716,7.066,0;0,7.0208,0;-4.2387,2.8235,0;0,4.0104,0;-4.3748,6.4345,0;-3.2177,7.7394,0;-.8082,7.6096,0;.8095,7.6105,0;1.7605,7.3016,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-4.442,1.8444,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.1458,6.7108,0;0,3.0104,0;3.4547,7.6619,0;.501,8.5634,0;0,2.0104,0;2.5036,7.9708,0;1.9686,6.3235,0;-.5036,8.5625,0;-5.3239,6.1197,0;-3.0144,8.7186,0;-5.1531,4.8146,0;-2.6071,4.2859,0;1.3001,5.7739,0;-1.3002,5.7739,0;-5.4601,3.3417,0;-2.9119,2.8125,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.3034,5.7484,0;-4.5445,7.7505,0;.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;-4.9316,1.9461,0;-3.9524,1.7428,0;-4.5437,1.3549,0;-.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;3.6213,6.5564,0;2.9913,6.2353,0;2.6702,6.8653,0;.5,3.0104,0;-.5,3.0104,0;3.9303,7.5074,0;3.6092,8.1375,0;2.3996,8.4599,0;-5.6975,6.452,0;-2.5396,8.8753,0;
Duplicates	CHEMBL5194655_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194655_s0_p0.sdf