CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105619_s0 (5822)

Formula C₄₁H₃₈N₄O₄

MW 650.78

InChIKey ZFNUKDHMOFIRFA-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.63

logP 7.6004

PSA 90.03

MR 200.081

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.86867

PM7_Total_Energy_ev -7474.07829

PM7_Electronic_Energy_ev -88934.584

PM7_Dipole_Debye 6.91847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 600.34

PM7_COSMO_Volue_cubic_ang 796.22

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.488573565548593

OPENEYE_Name 2-[(3~{S})-3-benzyl-1-[2-(~{N}-isopropylanilino)-2-oxo-ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)CC2(C(=O)N(c3ccccc3N(C2=O)CC(=O)N(c4ccccc4)C(C)C)c5ccccc5)CC(=O)Nc6ccccc6

Canonical_SMILES O=C(C[C@@]1(Cc2ccccc2)C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2c(N(C1=O)c1ccccc1)cccc2)Nc1ccccc1

InChI 1/C41H38N4O4/c1-30(2)44(33-21-11-5-12-22-33)38(47)29-43-35-25-15-16-26-36(35)45(34-23-13-6-14-24-34)40(49)41(39(43)48,27-31-17-7-3-8-18-31)28-37(46)42-32-19-9-4-10-20-32/h3-26,30H,27-29H2,1-2H3,(H,42,46)/f/h42H

InChI_3D 1S/C41H38N4O4/c1-30(2)44(33-21-11-5-12-22-33)38(47)29-43-35-25-15-16-26-36(35)45(34-23-13-6-14-24-34)40(49)41(39(43)48,27-31-17-7-3-8-18-31)28-37(46)42-32-19-9-4-10-20-32/h3-26,30H,27-29H2,1-2H3,(H,42,46)/t41-/m0/s1

AuxInfo 1/1/N:36,37,1,3,4,2,5,6,11,12,13,14,7,8,10,9,15,16,21,22,23,24,17,18,20,19,38,39,40,41,25,29,30,26,28,27,33,34,32,31,35,44,43,45,42,48,49,47,46/E:(1,2)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;;d9;d3;s3;d4;s4;s5;d6;s7;d8;s9;s10;s11;d12;s13;d14;d15s16;d17s18;d19;d20s27;d21s22;d23s24;;;;;s31s32;;;s25s35;s33s35;s34;s36s37;s26s27s31;s28s32s40;s29s33;s30s34s41;d31;d32;d33;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;/rC:-3.7271,-2.9615,0;2.2666,-4.801,0;-4.356,4.579,0;1.9941,7.4365,0;-3.8772,-1.9728,0;-2.7979,-3.3312,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-4.5076,3.5906,0;-3.4263,4.9474,0;1.0369,7.147,0;2.7274,6.7565,0;-3.0902,-1.3475,0;-2.0109,-2.7058,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-3.7215,2.9641,0;-2.6402,4.3209,0;.8107,6.1676,0;2.5011,5.7771,0;-2.1531,-1.7108,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-2.7838,3.3261,0;1.5416,5.4777,0;.436,-.9143,0;.4384,.9159,0;-2.1506,1.7139,0;1.8791,3.0905,0;;.4838,2.524,0;-.1008,4.4366,0;-1.3701,-1.0887,0;-1.3685,1.0907,0;1.654,2.1161,0;.1915,3.4803,0;1.4241,-1.1362,0;1.429,1.1418,0;-2.0018,2.7028,0;1.1478,3.7726,0;-.1876,-1.696,0;-.1859,1.6971,0;-3.0813,1.3483,0;2.8354,3.3828,0;-4.1185,-3.2726,0;2.3786,-5.2883,0;-4.747,4.8907,0;2.1066,7.9237,0;-4.3426,-1.79,0;-2.7249,-3.8258,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-4.9733,3.4084,0;-3.3526,5.4419,0;.6717,7.4886,0;3.2053,6.9034,0;-3.1653,-.8531,0;-1.5463,-2.8907,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-3.7974,2.4699,0;-2.1754,4.5051,0;.3321,6.0229,0;2.8678,5.4372,0;.9619,2.6701,0;.0056,2.3778,0;.6299,2.0458,0;.3774,4.5828,0;-.579,4.2905,0;-.2469,4.9148,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;-1.6802,.6997,0;-1.0569,1.4817,0;2.1412,2.0036,0;1.1669,2.2287,0;-.2867,3.3342,0;-1.5364,2.8856,0;

Duplicates CHEMBL105619_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105619_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105619_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105619_s0.sdf

Formula	C₄₁H₃₈N₄O₄
MW	650.78
InChIKey	ZFNUKDHMOFIRFA-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.63
logP	7.6004
PSA	90.03
MR	200.081
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.86867
PM7_Total_Energy_ev	-7474.07829
PM7_Electronic_Energy_ev	-88934.584
PM7_Dipole_Debye	6.91847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	600.34
PM7_COSMO_Volue_cubic_ang	796.22
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.488573565548593
OPENEYE_Name	2-[(3~{S})-3-benzyl-1-[2-(~{N}-isopropylanilino)-2-oxo-ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)CC2(C(=O)N(c3ccccc3N(C2=O)CC(=O)N(c4ccccc4)C(C)C)c5ccccc5)CC(=O)Nc6ccccc6
Canonical_SMILES	O=C(C[C@@]1(Cc2ccccc2)C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2c(N(C1=O)c1ccccc1)cccc2)Nc1ccccc1
InChI	1/C41H38N4O4/c1-30(2)44(33-21-11-5-12-22-33)38(47)29-43-35-25-15-16-26-36(35)45(34-23-13-6-14-24-34)40(49)41(39(43)48,27-31-17-7-3-8-18-31)28-37(46)42-32-19-9-4-10-20-32/h3-26,30H,27-29H2,1-2H3,(H,42,46)/f/h42H
InChI_3D	1S/C41H38N4O4/c1-30(2)44(33-21-11-5-12-22-33)38(47)29-43-35-25-15-16-26-36(35)45(34-23-13-6-14-24-34)40(49)41(39(43)48,27-31-17-7-3-8-18-31)28-37(46)42-32-19-9-4-10-20-32/h3-26,30H,27-29H2,1-2H3,(H,42,46)/t41-/m0/s1
AuxInfo	1/1/N:36,37,1,3,4,2,5,6,11,12,13,14,7,8,10,9,15,16,21,22,23,24,17,18,20,19,38,39,40,41,25,29,30,26,28,27,33,34,32,31,35,44,43,45,42,48,49,47,46/E:(1,2)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;;d9;d3;s3;d4;s4;s5;d6;s7;d8;s9;s10;s11;d12;s13;d14;d15s16;d17s18;d19;d20s27;d21s22;d23s24;;;;;s31s32;;;s25s35;s33s35;s34;s36s37;s26s27s31;s28s32s40;s29s33;s30s34s41;d31;d32;d33;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;/rC:-3.7271,-2.9615,0;2.2666,-4.801,0;-4.356,4.579,0;1.9941,7.4365,0;-3.8772,-1.9728,0;-2.7979,-3.3312,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-4.5076,3.5906,0;-3.4263,4.9474,0;1.0369,7.147,0;2.7274,6.7565,0;-3.0902,-1.3475,0;-2.0109,-2.7058,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-3.7215,2.9641,0;-2.6402,4.3209,0;.8107,6.1676,0;2.5011,5.7771,0;-2.1531,-1.7108,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-2.7838,3.3261,0;1.5416,5.4777,0;.436,-.9143,0;.4384,.9159,0;-2.1506,1.7139,0;1.8791,3.0905,0;;.4838,2.524,0;-.1008,4.4366,0;-1.3701,-1.0887,0;-1.3685,1.0907,0;1.654,2.1161,0;.1915,3.4803,0;1.4241,-1.1362,0;1.429,1.1418,0;-2.0018,2.7028,0;1.1478,3.7726,0;-.1876,-1.696,0;-.1859,1.6971,0;-3.0813,1.3483,0;2.8354,3.3828,0;-4.1185,-3.2726,0;2.3786,-5.2883,0;-4.747,4.8907,0;2.1066,7.9237,0;-4.3426,-1.79,0;-2.7249,-3.8258,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-4.9733,3.4084,0;-3.3526,5.4419,0;.6717,7.4886,0;3.2053,6.9034,0;-3.1653,-.8531,0;-1.5463,-2.8907,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-3.7974,2.4699,0;-2.1754,4.5051,0;.3321,6.0229,0;2.8678,5.4372,0;.9619,2.6701,0;.0056,2.3778,0;.6299,2.0458,0;.3774,4.5828,0;-.579,4.2905,0;-.2469,4.9148,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;-1.6802,.6997,0;-1.0569,1.4817,0;2.1412,2.0036,0;1.1669,2.2287,0;-.2867,3.3342,0;-1.5364,2.8856,0;
Duplicates	CHEMBL105619_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105619_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105619_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105619_s0.sdf