CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101408_p0 (1485)

Formula C₃₃H₃₃N₅O₃S

MW 579.72

InChIKey GLXJOSCCGCOHBG-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.97

logP 7.1745

PSA 142.59

MR 169.596

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.42722

PM7_Total_Energy_ev -6491.30606

PM7_Electronic_Energy_ev -69357.88823

PM7_Dipole_Debye 4.55645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 528.05

PM7_COSMO_Volue_cubic_ang 711.75

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.1735902805085856

OPENEYE_Name 3-amino-3-methyl-~{N}-[(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]butanamide

SMILES c1ccc2c(c1)ccc3c2CCC(C(=O)N3Cc4ccc(cc4)c5cscc5c6nnc(o6)C)NC(=O)CC(C)(C)N

Canonical_SMILES O=C(CC(N)(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)/f/h35H

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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.7399,-8.3417,0;5.006,-9.021,0;5.5187,-7.3665,0;4.0508,-8.725,0;4.3422,-6.0953,0;2.6248,-2.5317,0;.8898,-2.5295,0;2.6235,-3.5369,0;.8885,-3.5347,0;3.3871,-5.7993,0;2.5691,.3047,0;1.2612,1.2602,0;4.5635,-7.0705,0;3.8296,-7.7498,0;1.7579,-2.0331,0;1.7602,-.2831,0;.9515,.3077,0;2.8744,-7.4538,0;1.7553,-4.0435,0;2.6531,-6.4785,0;;-1.6198,0,0;.8512,-6.4762,0;-1.7753,-7.2517,0;2.2499,-8.2348,0;1.2499,-8.2335,0;.6274,-7.4508,0;-2.571,.3086,0;-4.0111,-7.282,0;-4.4765,-5.9466,0;1.754,-5.0435,0;-2.6757,-6.8167,0;-3.5761,-6.3816,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.7527,-6.0435,0;-3.141,-5.4812,0;-.9483,-6.6895,0;.0702,-5.8517,0;-1.7018,-8.249,0;-.8125,.5908,0;2.2658,1.2579,0;6.2175,-8.4897,0;5.1166,-9.5086,0;5.8857,-7.0269,0;3.6839,-9.0646,0;4.7092,-5.7557,0;3.0577,-2.2816,0;.4574,-2.2783,0;3.0569,-3.7862,0;.4544,-3.7828,0;3.2764,-5.3117,0;3.0442,.1487,0;.9678,1.665,0;2.138,-8.7221,0;2.7001,-8.4523,0;.7991,-8.4498,0;1.3605,-8.7211,0;.3151,-7.8414,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;-3.5609,-7.4996,0;-4.4613,-7.0645,0;-4.2287,-7.7322,0;-4.694,-6.3968,0;-4.259,-5.4964,0;-4.9267,-5.7291,0;2.254,-5.0441,0;1.254,-5.0428,0;-2.4582,-6.3665,0;-2.8932,-7.2669,0;-3.4222,-5.0677,0;-2.6424,-5.4445,0;-.985,-6.1908,0;

Duplicates CHEMBL101408_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p0.sdf

Formula	C₃₃H₃₃N₅O₃S
MW	579.72
InChIKey	GLXJOSCCGCOHBG-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.97
logP	7.1745
PSA	142.59
MR	169.596
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.42722
PM7_Total_Energy_ev	-6491.30606
PM7_Electronic_Energy_ev	-69357.88823
PM7_Dipole_Debye	4.55645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	528.05
PM7_COSMO_Volue_cubic_ang	711.75
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.1735902805085856
OPENEYE_Name	3-amino-3-methyl-~{N}-[(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]butanamide
SMILES	c1ccc2c(c1)ccc3c2CCC(C(=O)N3Cc4ccc(cc4)c5cscc5c6nnc(o6)C)NC(=O)CC(C)(C)N
Canonical_SMILES	O=C(CC(N)(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)/f/h35H
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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.7399,-8.3417,0;5.006,-9.021,0;5.5187,-7.3665,0;4.0508,-8.725,0;4.3422,-6.0953,0;2.6248,-2.5317,0;.8898,-2.5295,0;2.6235,-3.5369,0;.8885,-3.5347,0;3.3871,-5.7993,0;2.5691,.3047,0;1.2612,1.2602,0;4.5635,-7.0705,0;3.8296,-7.7498,0;1.7579,-2.0331,0;1.7602,-.2831,0;.9515,.3077,0;2.8744,-7.4538,0;1.7553,-4.0435,0;2.6531,-6.4785,0;;-1.6198,0,0;.8512,-6.4762,0;-1.7753,-7.2517,0;2.2499,-8.2348,0;1.2499,-8.2335,0;.6274,-7.4508,0;-2.571,.3086,0;-4.0111,-7.282,0;-4.4765,-5.9466,0;1.754,-5.0435,0;-2.6757,-6.8167,0;-3.5761,-6.3816,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.7527,-6.0435,0;-3.141,-5.4812,0;-.9483,-6.6895,0;.0702,-5.8517,0;-1.7018,-8.249,0;-.8125,.5908,0;2.2658,1.2579,0;6.2175,-8.4897,0;5.1166,-9.5086,0;5.8857,-7.0269,0;3.6839,-9.0646,0;4.7092,-5.7557,0;3.0577,-2.2816,0;.4574,-2.2783,0;3.0569,-3.7862,0;.4544,-3.7828,0;3.2764,-5.3117,0;3.0442,.1487,0;.9678,1.665,0;2.138,-8.7221,0;2.7001,-8.4523,0;.7991,-8.4498,0;1.3605,-8.7211,0;.3151,-7.8414,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;-3.5609,-7.4996,0;-4.4613,-7.0645,0;-4.2287,-7.7322,0;-4.694,-6.3968,0;-4.259,-5.4964,0;-4.9267,-5.7291,0;2.254,-5.0441,0;1.254,-5.0428,0;-2.4582,-6.3665,0;-2.8932,-7.2669,0;-3.4222,-5.0677,0;-2.6424,-5.4445,0;-.985,-6.1908,0;
Duplicates	CHEMBL101408_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101408_p0.sdf