CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102481_s0_p0_t0 (2625)

Formula C₂₉H₃₂N₆OS

MW 512.67

InChIKey WLMGUDQACOYFMM-LYRHRHTMNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.2218

PSA 128.99

MR 154.679

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.45798

PM7_Total_Energy_ev -5580.39492

PM7_Electronic_Energy_ev -56720.95371

PM7_Dipole_Debye 4.12563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 487.83

PM7_COSMO_Volue_cubic_ang 638.92

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.736446838347782

OPENEYE_Name (3~{S})-3-(3-amino-3-methyl-butyl)sulfanyl-1-[[4-[2-(1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3~{H}-1-benzazepin-2-one

SMILES c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)SCCC(C)(C)N)c5[n-]n[nH+]n5

Canonical_SMILES O=C1[C@@H](SCCC(N)(C)C)CCc2c(N1Cc1ccc(cc1)c1ccccc1c1n[nH]n[nH]1)cccc2

InChI 1/C29H31N6OS/c1-29(2,30)17-18-37-26-16-15-22-7-3-6-10-25(22)35(28(26)36)19-20-11-13-21(14-12-20)23-8-4-5-9-24(23)27-31-33-34-32-27/h3-14,26H,15-19,30H2,1-2H3/q-1/p+1/fC29H32N6OS/h33H/q

InChI_3D 1S/C29H33N6OS/c1-29(2,30)17-18-37-26-16-15-22-7-3-6-10-25(22)35(28(26)36)19-20-11-13-21(14-12-20)23-8-4-5-9-24(23)27-31-33-34-32-27/h3-14,26,33H,15-19,30H2,1-2H3,(H,31,32,34)/t26-/m0/s1

AuxInfo 1/1/N:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,27,28,26,17,13,16,14,15,18,23,19,20,29,35,30,31,32,33,34,36,37/E:(1,2)(11,12)(13,14)(31,32)(33,34)/F:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,27,28,26,17,13,16,14,15,18,23,19,20,29,35,31,30,33,32,34,36,37/E:(1,2)(11,12)(13,14)/CRV:31-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;s16;s21;s20s22;;;s17;;s27;s24s25s27;s19;d19;s30;s31d32;s18s20s26;s29;d20;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s35;s35;/rC:3.9007,-8.0167,0;3.1727,-8.7023,0;3.9596,.4979,0;3.9567,-.5076,0;3.6766,-7.0421,0;2.2108,-8.4104,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.3226,-5.0447,0;2.7147,-6.7502,0;1.9769,-7.4328,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.02,-7.1424,0;.436,-.9143,0;1.429,1.1418,0;.4384,.9159,0;;-2.5096,-3.2714,0;-3.9146,-3.1106,0;1.6481,-2.1108,0;-2.3488,-1.8663,0;-1.5659,-1.2442,0;-3.1317,-2.4884,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-3.7538,-1.7055,0;-.1876,-1.696,0;-.7829,-.6221,0;4.3791,-8.1619,0;3.2868,-9.1891,0;4.3936,.7462,0;4.3887,-.7594,0;4.042,-6.7009,0;1.8468,-8.7532,0;1.0002,-5.0953,0;3.5344,-4.5128,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-2.1181,-2.9603,0;-2.9011,-3.5824,0;-2.1985,-3.6628,0;-3.6036,-3.502,0;-4.2257,-2.7191,0;-4.3061,-3.4216,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.0377,-2.2578,0;-2.6598,-1.4749,0;-1.2548,-1.6357,0;-1.8769,-.8528,0;-1.0722,-7.3361,0;-3.5703,-1.2404,0;-4.2484,-1.7792,0;

Duplicates CHEMBL102481_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102481_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102481_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102481_s0_p0_t0.sdf

Formula	C₂₉H₃₂N₆OS
MW	512.67
InChIKey	WLMGUDQACOYFMM-LYRHRHTMNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.2218
PSA	128.99
MR	154.679
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.45798
PM7_Total_Energy_ev	-5580.39492
PM7_Electronic_Energy_ev	-56720.95371
PM7_Dipole_Debye	4.12563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	487.83
PM7_COSMO_Volue_cubic_ang	638.92
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.736446838347782
OPENEYE_Name	(3~{S})-3-(3-amino-3-methyl-butyl)sulfanyl-1-[[4-[2-(1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3~{H}-1-benzazepin-2-one
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)SCCC(C)(C)N)c5[n-]n[nH+]n5
Canonical_SMILES	O=C1[C@@H](SCCC(N)(C)C)CCc2c(N1Cc1ccc(cc1)c1ccccc1c1n[nH]n[nH]1)cccc2
InChI	1/C29H31N6OS/c1-29(2,30)17-18-37-26-16-15-22-7-3-6-10-25(22)35(28(26)36)19-20-11-13-21(14-12-20)23-8-4-5-9-24(23)27-31-33-34-32-27/h3-14,26H,15-19,30H2,1-2H3/q-1/p+1/fC29H32N6OS/h33H/q
InChI_3D	1S/C29H33N6OS/c1-29(2,30)17-18-37-26-16-15-22-7-3-6-10-25(22)35(28(26)36)19-20-11-13-21(14-12-20)23-8-4-5-9-24(23)27-31-33-34-32-27/h3-14,26,33H,15-19,30H2,1-2H3,(H,31,32,34)/t26-/m0/s1
AuxInfo	1/1/N:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,27,28,26,17,13,16,14,15,18,23,19,20,29,35,30,31,32,33,34,36,37/E:(1,2)(11,12)(13,14)(31,32)(33,34)/F:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,27,28,26,17,13,16,14,15,18,23,19,20,29,35,31,30,33,32,34,36,37/E:(1,2)(11,12)(13,14)/CRV:31-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;s16;s21;s20s22;;;s17;;s27;s24s25s27;s19;d19;s30;s31d32;s18s20s26;s29;d20;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s35;s35;/rC:3.9007,-8.0167,0;3.1727,-8.7023,0;3.9596,.4979,0;3.9567,-.5076,0;3.6766,-7.0421,0;2.2108,-8.4104,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.3226,-5.0447,0;2.7147,-6.7502,0;1.9769,-7.4328,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.02,-7.1424,0;.436,-.9143,0;1.429,1.1418,0;.4384,.9159,0;;-2.5096,-3.2714,0;-3.9146,-3.1106,0;1.6481,-2.1108,0;-2.3488,-1.8663,0;-1.5659,-1.2442,0;-3.1317,-2.4884,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-3.7538,-1.7055,0;-.1876,-1.696,0;-.7829,-.6221,0;4.3791,-8.1619,0;3.2868,-9.1891,0;4.3936,.7462,0;4.3887,-.7594,0;4.042,-6.7009,0;1.8468,-8.7532,0;1.0002,-5.0953,0;3.5344,-4.5128,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-2.1181,-2.9603,0;-2.9011,-3.5824,0;-2.1985,-3.6628,0;-3.6036,-3.502,0;-4.2257,-2.7191,0;-4.3061,-3.4216,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.0377,-2.2578,0;-2.6598,-1.4749,0;-1.2548,-1.6357,0;-1.8769,-.8528,0;-1.0722,-7.3361,0;-3.5703,-1.2404,0;-4.2484,-1.7792,0;
Duplicates	CHEMBL102481_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102481_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102481_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102481_s0_p0_t0.sdf