CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101408_p7 (1486)

Formula C₃₃H₃₄N₅O₃S

MW 580.72

InChIKey GLXJOSCCGCOHBG-ICYOVALSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.63

logP 5.7574

PSA 144.21

MR 170.854

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.94008

PM7_Total_Energy_ev -6498.43045

PM7_Electronic_Energy_ev -69244.84966

PM7_Dipole_Debye 40.74894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 537.1

PM7_COSMO_Volue_cubic_ang 708.79

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 6.702

PM7_Global_Hardness_ev 3.351

PM7_Global_Softness_ev 0.29841838257236647

PM7_Chemical_Potential_ev -6.875

PM7_Electronigativity_ev 6.875

PM7_Back_Donation_Energy_ev -0.83775

PM7_Electrophilicity_ev 7.052465681886004

OPENEYE_Name [1,1-dimethyl-3-[[(3~{R})-5-[[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-thienyl]phenyl]methyl]-4-oxo-2,3-dihydro-1~{H}-benzo[g][1]benzazepin-3-yl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc2c(c1)ccc3c2CCC(C(=O)N3Cc4ccc(cc4)c5cscc5c6nnc(o6)C)NC(=O)CC(C)(C)[NH3+]

Canonical_SMILES O=C(CC([NH3+])(C)C)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1cscc1c1nnc(o1)C)ccc1c2cccc1

InChI 1/C33H33N5O3S/c1-20-36-37-31(41-20)27-19-42-18-26(27)23-10-8-21(9-11-23)17-38-29-15-12-22-6-4-5-7-24(22)25(29)13-14-28(32(38)40)35-30(39)16-33(2,3)34/h4-12,15,18-19,28H,13-14,16-17,34H2,1-3H3,(H,35,39)/p+1/fC33H34N5O3S/h34-35H/q+1

InChI_3D 1S/C33H33N5O3S/c1-20-36-37-31(41-20)27-19-42-18-26(27)23-10-8-21(9-11-23)17-38-29-15-12-22-6-4-5-7-24(22)25(29)13-14-28(32(38)40)35-30(39)16-33(2,3)34/h4-12,15,18-19,28H,13-14,16-17,34H2,1-3H3,(H,35,39)/p+1/t28-/m1/s1

AuxInfo 1/1/N:28,29,30,1,2,3,4,8,9,6,7,5,25,26,10,32,31,11,12,22,19,13,15,14,18,16,17,27,20,24,21,23,33,37,38,35,34,36,40,39,41,42/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;d3s5;d4s13;s6d7;d11s15;d12s16;s14;s8d9;s10d18;s17;;;;s18;s25;s23s26;s22;;;s19;s24;s29s30s32;d21;d22s34;s20s23s31;s33;s24s27;d23;d24;s21s22;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s37;s38;s37;/rC:-.2311,10.1232,0;-1.2237,10.244,0;.1606,9.203,0;-1.8248,9.4448,0;-.0488,7.4837,0;-.7597,2.5715,0;.6454,3.5892,0;-1.3494,3.3856,0;.0558,4.4033,0;-.6498,6.6845,0;2.2611,1.2573,0;1.7602,-.2831,0;-.4404,8.4038,0;-1.4331,8.5247,0;.2347,2.6774,0;1.2612,1.2601,0;.9515,.3077,0;-2.0341,7.7255,0;-.9446,4.3057,0;-1.6425,6.8053,0;;-1.6198,0,0;-3.1019,5.7484,0;-5.3288,5.4992,0;-2.9977,7.993,0;-3.8076,7.4064,0;-3.854,6.4075,0;-2.571,.3086,0;-7.229,6.6777,0;-6.902,8.0536,0;-1.5311,5.1156,0;-5.8532,6.3506,0;-6.3776,7.2021,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.1177,5.9255,0;-5.5261,7.7265,0;-4.3292,5.5276,0;-3.3694,4.7848,0;-5.804,4.6193,0;-.8125,.5908,0;2.5733,.3069,0;.0695,10.5228,0;-1.4195,10.7041,0;.6569,9.1426,0;-2.3211,9.5053,0;.4475,7.4232,0;-.9631,2.1148,0;1.1429,3.64,0;-1.8465,3.3326,0;.2612,4.8592,0;-.454,6.2244,0;2.5549,1.6619,0;1.7594,-.7831,0;-3.3737,8.3225,0;-2.7601,8.4329,0;-4.2997,7.3178,0;-4.0034,7.8664,0;-4.3358,6.5412,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;-7.4912,7.1034,0;-7.6548,6.4155,0;-6.9668,6.252,0;-7.3277,7.7914,0;-6.4762,8.3158,0;-7.1642,8.4793,0;-1.9361,4.8223,0;-1.1262,5.4088,0;-6.2789,6.0884,0;-5.4274,6.6128,0;-5.7883,8.1523,0;-5.2639,7.3008,0;-4.067,5.1018,0;-5.1004,7.9887,0;

Duplicates CHEMBL101408_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p7.sdf

Formula	C₃₃H₃₄N₅O₃S
MW	580.72
InChIKey	GLXJOSCCGCOHBG-ICYOVALSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.63
logP	5.7574
PSA	144.21
MR	170.854
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.94008
PM7_Total_Energy_ev	-6498.43045
PM7_Electronic_Energy_ev	-69244.84966
PM7_Dipole_Debye	40.74894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	537.1
PM7_COSMO_Volue_cubic_ang	708.79
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	6.702
PM7_Global_Hardness_ev	3.351
PM7_Global_Softness_ev	0.29841838257236647
PM7_Chemical_Potential_ev	-6.875
PM7_Electronigativity_ev	6.875
PM7_Back_Donation_Energy_ev	-0.83775
PM7_Electrophilicity_ev	7.052465681886004
OPENEYE_Name	[1,1-dimethyl-3-[[(3~{R})-5-[[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-thienyl]phenyl]methyl]-4-oxo-2,3-dihydro-1~{H}-benzo[g][1]benzazepin-3-yl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc2c(c1)ccc3c2CCC(C(=O)N3Cc4ccc(cc4)c5cscc5c6nnc(o6)C)NC(=O)CC(C)(C)[NH3+]
Canonical_SMILES	O=C(CC([NH3+])(C)C)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1cscc1c1nnc(o1)C)ccc1c2cccc1
InChI	1/C33H33N5O3S/c1-20-36-37-31(41-20)27-19-42-18-26(27)23-10-8-21(9-11-23)17-38-29-15-12-22-6-4-5-7-24(22)25(29)13-14-28(32(38)40)35-30(39)16-33(2,3)34/h4-12,15,18-19,28H,13-14,16-17,34H2,1-3H3,(H,35,39)/p+1/fC33H34N5O3S/h34-35H/q+1
InChI_3D	1S/C33H33N5O3S/c1-20-36-37-31(41-20)27-19-42-18-26(27)23-10-8-21(9-11-23)17-38-29-15-12-22-6-4-5-7-24(22)25(29)13-14-28(32(38)40)35-30(39)16-33(2,3)34/h4-12,15,18-19,28H,13-14,16-17,34H2,1-3H3,(H,35,39)/p+1/t28-/m1/s1
AuxInfo	1/1/N:28,29,30,1,2,3,4,8,9,6,7,5,25,26,10,32,31,11,12,22,19,13,15,14,18,16,17,27,20,24,21,23,33,37,38,35,34,36,40,39,41,42/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;d3s5;d4s13;s6d7;d11s15;d12s16;s14;s8d9;s10d18;s17;;;;s18;s25;s23s26;s22;;;s19;s24;s29s30s32;d21;d22s34;s20s23s31;s33;s24s27;d23;d24;s21s22;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s37;s38;s37;/rC:-.2311,10.1232,0;-1.2237,10.244,0;.1606,9.203,0;-1.8248,9.4448,0;-.0488,7.4837,0;-.7597,2.5715,0;.6454,3.5892,0;-1.3494,3.3856,0;.0558,4.4033,0;-.6498,6.6845,0;2.2611,1.2573,0;1.7602,-.2831,0;-.4404,8.4038,0;-1.4331,8.5247,0;.2347,2.6774,0;1.2612,1.2601,0;.9515,.3077,0;-2.0341,7.7255,0;-.9446,4.3057,0;-1.6425,6.8053,0;;-1.6198,0,0;-3.1019,5.7484,0;-5.3288,5.4992,0;-2.9977,7.993,0;-3.8076,7.4064,0;-3.854,6.4075,0;-2.571,.3086,0;-7.229,6.6777,0;-6.902,8.0536,0;-1.5311,5.1156,0;-5.8532,6.3506,0;-6.3776,7.2021,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.1177,5.9255,0;-5.5261,7.7265,0;-4.3292,5.5276,0;-3.3694,4.7848,0;-5.804,4.6193,0;-.8125,.5908,0;2.5733,.3069,0;.0695,10.5228,0;-1.4195,10.7041,0;.6569,9.1426,0;-2.3211,9.5053,0;.4475,7.4232,0;-.9631,2.1148,0;1.1429,3.64,0;-1.8465,3.3326,0;.2612,4.8592,0;-.454,6.2244,0;2.5549,1.6619,0;1.7594,-.7831,0;-3.3737,8.3225,0;-2.7601,8.4329,0;-4.2997,7.3178,0;-4.0034,7.8664,0;-4.3358,6.5412,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;-7.4912,7.1034,0;-7.6548,6.4155,0;-6.9668,6.252,0;-7.3277,7.7914,0;-6.4762,8.3158,0;-7.1642,8.4793,0;-1.9361,4.8223,0;-1.1262,5.4088,0;-6.2789,6.0884,0;-5.4274,6.6128,0;-5.7883,8.1523,0;-5.2639,7.3008,0;-4.067,5.1018,0;-5.1004,7.9887,0;
Duplicates	CHEMBL101408_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p7.sdf