CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101187 (1268)

Formula C₃₀H₃₀N₂O₂S

MW 482.64

InChIKey DFPRBHBHDSZUJQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 6.24

logP 7.1183

PSA 74.71

MR 148.081

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.21423

PM7_Total_Energy_ev -5229.45055

PM7_Electronic_Energy_ev -48877.37664

PM7_Dipole_Debye 7.12334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 487.46

PM7_COSMO_Volue_cubic_ang 587.56

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.0614944615187603

OPENEYE_Name 4-methylsulfanyl-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide

SMILES c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5ccc(cc5)SC

Canonical_SMILES CSc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2

InChI 1/C30H30N2O2S/c1-35-26-15-11-22(12-16-26)28(33)31-25-13-9-23(10-14-25)29(34)32-20-19-30(17-5-2-6-18-30)21-24-7-3-4-8-27(24)32/h3-5,7-17H,2,6,18-21H2,1H3,(H,31,33)/f/h31H

InChI_3D 1S/C30H30N2O2S/c1-35-26-15-11-22(12-16-26)28(33)31-25-13-9-23(10-14-25)29(34)32-20-19-30(17-5-2-6-18-30)21-24-7-3-4-8-27(24)32/h3-5,7-17H,2,6,18-21H2,1H3,(H,31,33)/t30-/m1/s1

AuxInfo 1/1/N:30,24,1,2,19,25,7,8,3,4,5,6,9,10,11,12,20,26,27,28,23,14,13,15,17,18,16,22,21,29,32,31,34,33,35/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;;s16s21s28;s17s22;d21;d22;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s32;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;1.3018,-4.9023,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0131,0;.0015,6.0131,0;;-.866,4.5104,0;1.5243,-3.9274,0;.7913,-3.2472,0;0,2.0104,0;-.866,6.5208,0;4.4443,-3.888,0;3.4471,-3.8133,0;0,-1.75,0;-.866,3.5104,0;2.5132,-3.7783,0;5.0076,-3.0618,0;4.5737,-2.1608,0;3.5765,-2.0861,0;2.6478,-1.9814,0;1.6923,-1.6867,0;3.0132,-2.9123,0;-1.7321,8.0208,0;.866,-2.25,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;-.866,7.5208,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;1.6684,-5.2424,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.2618,0;.4352,6.2618,0;4.6612,-4.3385,0;3.1654,-4.2264,0;2.4758,-4.2769,0;2.991,-3.9257,0;5.3655,-3.4109,0;5.4136,-2.7699,0;5.055,-2.0254,0;4.5239,-1.6633,0;3.6999,-1.6015,0;3.1207,-1.8804,0;3.1423,-1.9069,0;2.6852,-1.4828,0;1.9423,-1.2537,0;1.3257,-1.3466,0;-1.9821,7.5878,0;-2.1651,8.2708,0;-1.4821,8.4538,0;.433,3.2604,0;

Duplicates CHEMBL101187

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101187.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101187.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101187.sdf

Formula	C₃₀H₃₀N₂O₂S
MW	482.64
InChIKey	DFPRBHBHDSZUJQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	6.24
logP	7.1183
PSA	74.71
MR	148.081
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.21423
PM7_Total_Energy_ev	-5229.45055
PM7_Electronic_Energy_ev	-48877.37664
PM7_Dipole_Debye	7.12334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	487.46
PM7_COSMO_Volue_cubic_ang	587.56
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.0614944615187603
OPENEYE_Name	4-methylsulfanyl-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5ccc(cc5)SC
Canonical_SMILES	CSc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2
InChI	1/C30H30N2O2S/c1-35-26-15-11-22(12-16-26)28(33)31-25-13-9-23(10-14-25)29(34)32-20-19-30(17-5-2-6-18-30)21-24-7-3-4-8-27(24)32/h3-5,7-17H,2,6,18-21H2,1H3,(H,31,33)/f/h31H
InChI_3D	1S/C30H30N2O2S/c1-35-26-15-11-22(12-16-26)28(33)31-25-13-9-23(10-14-25)29(34)32-20-19-30(17-5-2-6-18-30)21-24-7-3-4-8-27(24)32/h3-5,7-17H,2,6,18-21H2,1H3,(H,31,33)/t30-/m1/s1
AuxInfo	1/1/N:30,24,1,2,19,25,7,8,3,4,5,6,9,10,11,12,20,26,27,28,23,14,13,15,17,18,16,22,21,29,32,31,34,33,35/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;;s16s21s28;s17s22;d21;d22;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s32;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;1.3018,-4.9023,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0131,0;.0015,6.0131,0;;-.866,4.5104,0;1.5243,-3.9274,0;.7913,-3.2472,0;0,2.0104,0;-.866,6.5208,0;4.4443,-3.888,0;3.4471,-3.8133,0;0,-1.75,0;-.866,3.5104,0;2.5132,-3.7783,0;5.0076,-3.0618,0;4.5737,-2.1608,0;3.5765,-2.0861,0;2.6478,-1.9814,0;1.6923,-1.6867,0;3.0132,-2.9123,0;-1.7321,8.0208,0;.866,-2.25,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;-.866,7.5208,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;1.6684,-5.2424,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.2618,0;.4352,6.2618,0;4.6612,-4.3385,0;3.1654,-4.2264,0;2.4758,-4.2769,0;2.991,-3.9257,0;5.3655,-3.4109,0;5.4136,-2.7699,0;5.055,-2.0254,0;4.5239,-1.6633,0;3.6999,-1.6015,0;3.1207,-1.8804,0;3.1423,-1.9069,0;2.6852,-1.4828,0;1.9423,-1.2537,0;1.3257,-1.3466,0;-1.9821,7.5878,0;-2.1651,8.2708,0;-1.4821,8.4538,0;.433,3.2604,0;
Duplicates	CHEMBL101187
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101187.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101187.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101187.sdf