CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112324_p0 (13495)

Formula C₃₀H₃₀N₄O₂S

MW 510.65

InChIKey DYKWNLRBMSFQBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.53

logP 6.75008

PSA 87.37

MR 145.562

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.07914

PM7_Total_Energy_ev -5599.23403

PM7_Electronic_Energy_ev -57475.94338

PM7_Dipole_Debye 9.56992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 475.13

PM7_COSMO_Volue_cubic_ang 641.27

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.179983905869624

OPENEYE_Name 4-[[5-[[4-(benzenesulfonyl)-~{N}-(cyclopropylmethyl)-3-methyl-anilino]methyl]-2-methyl-imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2c(cnc2C)CN(c3ccc(c(c3)C)S(=O)(=O)c4ccccc4)CC5CC5

Canonical_SMILES N#Cc1ccc(cc1)Cn1c(cnc1C)CN(c1ccc(c(c1)C)S(=O)(=O)c1ccccc1)CC1CC1

InChI 1/C30H30N4O2S/c1-22-16-27(14-15-30(22)37(35,36)29-6-4-3-5-7-29)33(19-25-12-13-25)21-28-18-32-23(2)34(28)20-26-10-8-24(17-31)9-11-26/h3-11,14-16,18,25H,12-13,19-21H2,1-2H3

InChI_3D 1S/C30H30N4O2S/c1-22-16-27(14-15-30(22)37(35,36)29-6-4-3-5-7-29)33(19-25-12-13-25)21-28-18-32-23(2)34(28)20-26-10-8-24(17-31)9-11-26/h3-11,14-16,18,25H,12-13,19-21H2,1-2H3

AuxInfo 1/0/N:26,27,2,3,4,10,11,5,6,7,8,23,24,9,12,13,1,14,30,28,29,17,22,15,25,16,18,21,19,20,31,32,34,33,35,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(35,36)/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s3;d4;d9;;;s1s5d6;s7d8;s13;s9d13;d10s11;s12d17;d14;;;s23;s23s24;s17;s22;s16;s21;s25;t1;s14d22;s21s22s28;s18s29s30;;;s19s20d35d36;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.493,6.553,0;-7.4245,-3.1306,0;-7.6356,-2.1532,0;-6.4742,-3.4421,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.7406,-.0777,0;-6.8889,-1.4803,0;-5.7275,-2.7692,0;-3.4874,-.7506,0;-3.902,1.2112,0;;.4946,5.553,0;.4976,3.5426,0;-4.6488,.5383,0;-2.9517,.8998,0;-5.931,-1.7848,0;-4.4452,-.446,0;-.3065,.9519,0;1.3131,.9519,0;-3.7829,4.2243,0;-3.3141,5.1076,0;-2.7816,4.2589,0;-6.3117,1.0834,0;2.2646,1.2597,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.4171,2.5473,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-5.8575,-.3725,0;-4.5187,-1.8583,0;-5.1881,-1.1154,0;-7.796,-3.4654,0;-8.1115,-1.9995,0;-6.3708,-3.9312,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.2648,-.2313,0;-6.9945,-.9915,0;-5.2523,-2.9249,0;-3.3818,-1.2393,0;-4.0055,1.7004,0;-.2944,-.4041,0;-4.2585,4.3786,0;-3.8525,3.7291,0;-2.943,5.4427,0;-3.7085,5.415,0;-2.3183,4.4467,0;-6.4675,.6082,0;-6.156,1.5585,0;-6.7869,1.2391,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.9062,2.4431,0;-1.9281,2.6514,0;

Duplicates CHEMBL112324_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112324_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112324_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112324_p0.sdf

Formula	C₃₀H₃₀N₄O₂S
MW	510.65
InChIKey	DYKWNLRBMSFQBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.53
logP	6.75008
PSA	87.37
MR	145.562
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.07914
PM7_Total_Energy_ev	-5599.23403
PM7_Electronic_Energy_ev	-57475.94338
PM7_Dipole_Debye	9.56992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	475.13
PM7_COSMO_Volue_cubic_ang	641.27
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.179983905869624
OPENEYE_Name	4-[[5-[[4-(benzenesulfonyl)-~{N}-(cyclopropylmethyl)-3-methyl-anilino]methyl]-2-methyl-imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2c(cnc2C)CN(c3ccc(c(c3)C)S(=O)(=O)c4ccccc4)CC5CC5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1c(cnc1C)CN(c1ccc(c(c1)C)S(=O)(=O)c1ccccc1)CC1CC1
InChI	1/C30H30N4O2S/c1-22-16-27(14-15-30(22)37(35,36)29-6-4-3-5-7-29)33(19-25-12-13-25)21-28-18-32-23(2)34(28)20-26-10-8-24(17-31)9-11-26/h3-11,14-16,18,25H,12-13,19-21H2,1-2H3
InChI_3D	1S/C30H30N4O2S/c1-22-16-27(14-15-30(22)37(35,36)29-6-4-3-5-7-29)33(19-25-12-13-25)21-28-18-32-23(2)34(28)20-26-10-8-24(17-31)9-11-26/h3-11,14-16,18,25H,12-13,19-21H2,1-2H3
AuxInfo	1/0/N:26,27,2,3,4,10,11,5,6,7,8,23,24,9,12,13,1,14,30,28,29,17,22,15,25,16,18,21,19,20,31,32,34,33,35,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(35,36)/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s3;d4;d9;;;s1s5d6;s7d8;s13;s9d13;d10s11;s12d17;d14;;;s23;s23s24;s17;s22;s16;s21;s25;t1;s14d22;s21s22s28;s18s29s30;;;s19s20d35d36;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.493,6.553,0;-7.4245,-3.1306,0;-7.6356,-2.1532,0;-6.4742,-3.4421,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.7406,-.0777,0;-6.8889,-1.4803,0;-5.7275,-2.7692,0;-3.4874,-.7506,0;-3.902,1.2112,0;;.4946,5.553,0;.4976,3.5426,0;-4.6488,.5383,0;-2.9517,.8998,0;-5.931,-1.7848,0;-4.4452,-.446,0;-.3065,.9519,0;1.3131,.9519,0;-3.7829,4.2243,0;-3.3141,5.1076,0;-2.7816,4.2589,0;-6.3117,1.0834,0;2.2646,1.2597,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.4171,2.5473,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-5.8575,-.3725,0;-4.5187,-1.8583,0;-5.1881,-1.1154,0;-7.796,-3.4654,0;-8.1115,-1.9995,0;-6.3708,-3.9312,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.2648,-.2313,0;-6.9945,-.9915,0;-5.2523,-2.9249,0;-3.3818,-1.2393,0;-4.0055,1.7004,0;-.2944,-.4041,0;-4.2585,4.3786,0;-3.8525,3.7291,0;-2.943,5.4427,0;-3.7085,5.415,0;-2.3183,4.4467,0;-6.4675,.6082,0;-6.156,1.5585,0;-6.7869,1.2391,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.9062,2.4431,0;-1.9281,2.6514,0;
Duplicates	CHEMBL112324_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112324_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112324_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112324_p0.sdf