CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102555_s0_p0_t0 (2699)

Formula C₃₀H₃₄N₆OS

MW 526.7

InChIKey XZMQWHCLCFIJLX-ZMAMSNMJNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 4

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 6.18

logP 6.6119

PSA 128.99

MR 159.486

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.11626

PM7_Total_Energy_ev -5730.41814

PM7_Electronic_Energy_ev -60435.07993

PM7_Dipole_Debye 3.32041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 490.42

PM7_COSMO_Volue_cubic_ang 670.3

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.733718646654795

OPENEYE_Name (3~{S})-3-(4-amino-4-methyl-pentyl)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)SCCCC(C)(C)N)c5[n-]n[nH+]n5

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

InChI 1/C30H33N6OS/c1-30(2,31)18-7-19-38-27-17-16-23-8-3-6-11-26(23)36(29(27)37)20-21-12-14-22(15-13-21)24-9-4-5-10-25(24)28-32-34-35-33-28/h3-6,8-15,27H,7,16-20,31H2,1-2H3/q-1/p+1/fC30H34N6OS/h34H/q

InChI_3D 1S/C30H35N6OS/c1-30(2,31)18-7-19-38-27-17-16-23-8-3-6-11-26(23)36(29(27)37)20-21-12-14-22(15-13-21)24-9-4-5-10-25(24)28-32-34-35-33-28/h3-6,8-15,27,34H,7,16-20,31H2,1-2H3,(H,32,33,35)/t27-/m0/s1

AuxInfo 1/1/N:24,25,3,1,2,4,27,9,5,6,12,10,11,7,8,21,22,28,29,26,17,13,16,14,15,18,23,19,20,30,36,31,32,33,34,35,37,38/E:(1,2)(12,13)(14,15)(32,33)(34,35)/F:24,25,3,1,2,4,27,9,5,6,12,10,11,7,8,21,22,28,29,26,17,13,16,14,15,18,23,19,20,30,36,32,31,34,33,35,37,38/E:(1,2)(12,13)(14,15)/CRV:32-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;s16;s21;s20s22;;;s17;;s27;s27;s24s25s28;s19;d19;s31;s32d33;s18s20s26;s30;d20;s23s29;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;s29;s29;s34;s36;s36;/rC:2.3689,-9.1384,0;3.3233,-9.4373,0;3.9596,.4979,0;3.9567,-.5076,0;2.1449,-8.1638,0;4.0611,-8.7546,0;1.5337,-5.4851,0;3.2246,-5.0964,0;3.0895,1.006,0;1.3085,-4.5054,0;2.9994,-4.1167,0;3.0837,-1.0052,0;2.4906,-5.7756,0;2.8827,-7.4811,0;3.8445,-7.773,0;2.222,.5029,0;2.0402,-3.8163,0;2.2192,-.5026,0;4.5785,-7.0939,0;.436,-.9143,0;1.429,1.1418,0;.4384,.9159,0;;-.3216,-2.8101,0;-.4824,-4.2151,0;1.6481,-2.1108,0;-2.3488,-1.8663,0;-1.7267,-2.6493,0;-1.5659,-1.2442,0;-1.1046,-3.4322,0;4.4575,-6.1012,0;5.5593,-7.2916,0;5.3666,-5.6811,0;6.0489,-6.4144,0;1.4241,-1.1362,0;-1.8875,-4.0543,0;-.1876,-1.696,0;-.7829,-.6221,0;2.0019,-9.478,0;3.4331,-9.925,0;4.3936,.7462,0;4.3887,-.7594,0;1.6671,-8.0164,0;4.5382,-8.904,0;1.1682,-5.8263,0;3.7024,-5.2437,0;3.0903,1.506,0;.8301,-4.3602,0;3.3664,-3.7771,0;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;-.6327,-2.4186,0;-.0106,-3.2015,0;.0698,-2.499,0;-.8739,-4.5262,0;-.091,-3.9041,0;-.1714,-4.6066,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.6598,-1.4749,0;-2.7402,-2.1774,0;-1.3352,-2.3382,0;-2.1181,-2.9603,0;-1.8769,-.8528,0;-1.2548,-1.6357,0;6.5453,-6.3544,0;-1.8138,-4.5489,0;-2.3526,-3.8708,0;

Duplicates CHEMBL102555_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102555_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102555_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102555_s0_p0_t0.sdf

Formula	C₃₀H₃₄N₆OS
MW	526.7
InChIKey	XZMQWHCLCFIJLX-ZMAMSNMJNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	4
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	6.18
logP	6.6119
PSA	128.99
MR	159.486
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.11626
PM7_Total_Energy_ev	-5730.41814
PM7_Electronic_Energy_ev	-60435.07993
PM7_Dipole_Debye	3.32041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	490.42
PM7_COSMO_Volue_cubic_ang	670.3
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.733718646654795
OPENEYE_Name	(3~{S})-3-(4-amino-4-methyl-pentyl)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)SCCCC(C)(C)N)c5[n-]n[nH+]n5
Canonical_SMILES	O=C1[C@@H](SCCCC(N)(C)C)CCc2c(N1Cc1ccc(cc1)c1ccccc1c1n[nH]n[nH]1)cccc2
InChI	1/C30H33N6OS/c1-30(2,31)18-7-19-38-27-17-16-23-8-3-6-11-26(23)36(29(27)37)20-21-12-14-22(15-13-21)24-9-4-5-10-25(24)28-32-34-35-33-28/h3-6,8-15,27H,7,16-20,31H2,1-2H3/q-1/p+1/fC30H34N6OS/h34H/q
InChI_3D	1S/C30H35N6OS/c1-30(2,31)18-7-19-38-27-17-16-23-8-3-6-11-26(23)36(29(27)37)20-21-12-14-22(15-13-21)24-9-4-5-10-25(24)28-32-34-35-33-28/h3-6,8-15,27,34H,7,16-20,31H2,1-2H3,(H,32,33,35)/t27-/m0/s1
AuxInfo	1/1/N:24,25,3,1,2,4,27,9,5,6,12,10,11,7,8,21,22,28,29,26,17,13,16,14,15,18,23,19,20,30,36,31,32,33,34,35,37,38/E:(1,2)(12,13)(14,15)(32,33)(34,35)/F:24,25,3,1,2,4,27,9,5,6,12,10,11,7,8,21,22,28,29,26,17,13,16,14,15,18,23,19,20,30,36,32,31,34,33,35,37,38/E:(1,2)(12,13)(14,15)/CRV:32-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;s16;s21;s20s22;;;s17;;s27;s27;s24s25s28;s19;d19;s31;s32d33;s18s20s26;s30;d20;s23s29;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;s29;s29;s34;s36;s36;/rC:2.3689,-9.1384,0;3.3233,-9.4373,0;3.9596,.4979,0;3.9567,-.5076,0;2.1449,-8.1638,0;4.0611,-8.7546,0;1.5337,-5.4851,0;3.2246,-5.0964,0;3.0895,1.006,0;1.3085,-4.5054,0;2.9994,-4.1167,0;3.0837,-1.0052,0;2.4906,-5.7756,0;2.8827,-7.4811,0;3.8445,-7.773,0;2.222,.5029,0;2.0402,-3.8163,0;2.2192,-.5026,0;4.5785,-7.0939,0;.436,-.9143,0;1.429,1.1418,0;.4384,.9159,0;;-.3216,-2.8101,0;-.4824,-4.2151,0;1.6481,-2.1108,0;-2.3488,-1.8663,0;-1.7267,-2.6493,0;-1.5659,-1.2442,0;-1.1046,-3.4322,0;4.4575,-6.1012,0;5.5593,-7.2916,0;5.3666,-5.6811,0;6.0489,-6.4144,0;1.4241,-1.1362,0;-1.8875,-4.0543,0;-.1876,-1.696,0;-.7829,-.6221,0;2.0019,-9.478,0;3.4331,-9.925,0;4.3936,.7462,0;4.3887,-.7594,0;1.6671,-8.0164,0;4.5382,-8.904,0;1.1682,-5.8263,0;3.7024,-5.2437,0;3.0903,1.506,0;.8301,-4.3602,0;3.3664,-3.7771,0;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;-.6327,-2.4186,0;-.0106,-3.2015,0;.0698,-2.499,0;-.8739,-4.5262,0;-.091,-3.9041,0;-.1714,-4.6066,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.6598,-1.4749,0;-2.7402,-2.1774,0;-1.3352,-2.3382,0;-2.1181,-2.9603,0;-1.8769,-.8528,0;-1.2548,-1.6357,0;6.5453,-6.3544,0;-1.8138,-4.5489,0;-2.3526,-3.8708,0;
Duplicates	CHEMBL102555_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102555_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102555_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102555_s0_p0_t0.sdf