CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191264_s0 (2533556)

Formula C₃₀H₃₂N₂O₂S

MW 484.66

InChIKey DQRPPFVGBDSKIQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 6.9397

PSA 74.71

MR 147.732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.10791

PM7_Total_Energy_ev -5256.12068

PM7_Electronic_Energy_ev -53552.68178

PM7_Dipole_Debye 2.18721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 459.1

PM7_COSMO_Volue_cubic_ang 619.79

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.9060942912905587

OPENEYE_Name 3-[(2~{S},5~{R})-3-(3-cyclopropylphenyl)-5-methyl-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)C(S3)C)c4cccc(c4)C5CC5

Canonical_SMILES O=C1[C@@H](C)S[C@H](N1c1cccc(c1)C1CC1)c1cccc(c1)C(=O)NCCCCc1ccccc1

InChI 1/C30H32N2O2S/c1-21-29(34)32(27-15-8-12-24(20-27)23-16-17-23)30(35-21)26-14-7-13-25(19-26)28(33)31-18-6-5-11-22-9-3-2-4-10-22/h2-4,7-10,12-15,19-21,23,30H,5-6,11,16-18H2,1H3,(H,31,33)/f/h31H

InChI_3D 1S/C30H32N2O2S/c1-21-29(34)32(27-15-8-12-24(20-27)23-16-17-23)30(35-21)26-14-7-13-25(19-26)28(33)31-18-6-5-11-22-9-3-2-4-10-22/h2-4,7-10,12-15,19-21,23,30H,5-6,11,16-18H2,1H3,(H,31,33)/t21-,30+/m1/s1

AuxInfo 1/1/N:26,1,2,3,28,29,4,5,9,10,27,8,6,7,11,21,22,30,12,13,25,17,23,16,14,15,18,20,19,24,32,31,34,33,35/E:(3,4)(9,10)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;d5;s2;d3;s5;;;s6d12;d7s12;s8d13;d9s10;d11s13;;s14;;s21;s16s21s22;s15;s19;s25;s17;s27;s28;s29;s18s19s24;s20s30;d19;d20;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;1.7737,-2.5438,0;2.8209,3.5575,0;2.8191,1.8223,0;2.7681,-2.4375,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.1838,-1.7299,0;1.3174,2.6914,0;2.5886,-.7117,0;1.8209,3.5614,0;1.814,1.8174,0;3.1785,-1.5256,0;-2.1663,8.7673,0;1.5883,-.8097,0;;1.323,4.4286,0;5.1938,-2.3107,0;5.8905,-1.5935,0;4.9194,-1.3472,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;1.5705,-3.0006,0;3.0714,3.9902,0;3.0699,1.3898,0;3.0615,-2.8423,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.6866,-1.783,0;.8174,2.6933,0;2.7939,-.2557,0;5.4866,-2.716,0;4.7439,-2.5289,0;6.0956,-1.1374,0;6.3041,-1.8744,0;4.9559,-.8485,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;

Duplicates CHEMBL5191264_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191264_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191264_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191264_s0.sdf

Formula	C₃₀H₃₂N₂O₂S
MW	484.66
InChIKey	DQRPPFVGBDSKIQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	6.9397
PSA	74.71
MR	147.732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.10791
PM7_Total_Energy_ev	-5256.12068
PM7_Electronic_Energy_ev	-53552.68178
PM7_Dipole_Debye	2.18721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	459.1
PM7_COSMO_Volue_cubic_ang	619.79
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.9060942912905587
OPENEYE_Name	3-[(2~{S},5~{R})-3-(3-cyclopropylphenyl)-5-methyl-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)C(S3)C)c4cccc(c4)C5CC5
Canonical_SMILES	O=C1[C@@H](C)S[C@H](N1c1cccc(c1)C1CC1)c1cccc(c1)C(=O)NCCCCc1ccccc1
InChI	1/C30H32N2O2S/c1-21-29(34)32(27-15-8-12-24(20-27)23-16-17-23)30(35-21)26-14-7-13-25(19-26)28(33)31-18-6-5-11-22-9-3-2-4-10-22/h2-4,7-10,12-15,19-21,23,30H,5-6,11,16-18H2,1H3,(H,31,33)/f/h31H
InChI_3D	1S/C30H32N2O2S/c1-21-29(34)32(27-15-8-12-24(20-27)23-16-17-23)30(35-21)26-14-7-13-25(19-26)28(33)31-18-6-5-11-22-9-3-2-4-10-22/h2-4,7-10,12-15,19-21,23,30H,5-6,11,16-18H2,1H3,(H,31,33)/t21-,30+/m1/s1
AuxInfo	1/1/N:26,1,2,3,28,29,4,5,9,10,27,8,6,7,11,21,22,30,12,13,25,17,23,16,14,15,18,20,19,24,32,31,34,33,35/E:(3,4)(9,10)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;d5;s2;d3;s5;;;s6d12;d7s12;s8d13;d9s10;d11s13;;s14;;s21;s16s21s22;s15;s19;s25;s17;s27;s28;s29;s18s19s24;s20s30;d19;d20;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;1.7737,-2.5438,0;2.8209,3.5575,0;2.8191,1.8223,0;2.7681,-2.4375,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.1838,-1.7299,0;1.3174,2.6914,0;2.5886,-.7117,0;1.8209,3.5614,0;1.814,1.8174,0;3.1785,-1.5256,0;-2.1663,8.7673,0;1.5883,-.8097,0;;1.323,4.4286,0;5.1938,-2.3107,0;5.8905,-1.5935,0;4.9194,-1.3472,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;1.5705,-3.0006,0;3.0714,3.9902,0;3.0699,1.3898,0;3.0615,-2.8423,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.6866,-1.783,0;.8174,2.6933,0;2.7939,-.2557,0;5.4866,-2.716,0;4.7439,-2.5289,0;6.0956,-1.1374,0;6.3041,-1.8744,0;4.9559,-.8485,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;
Duplicates	CHEMBL5191264_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191264_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191264_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191264_s0.sdf