CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191025_t1 (2533298)

Formula C₄₀H₄₁N₄O₅

MW 657.79

InChIKey UYTQOBRZDGAVGN-KSJHGHPZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 6.71148

PSA 144.64

MR 200.777

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.70069

PM7_Total_Energy_ev -7687.82876

PM7_Electronic_Energy_ev -95507.09472

PM7_Dipole_Debye 12.03716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.457

PM7_LUMO_Energy_ev 0.927

PM7_COSMO_Area_square_ang 545.38

PM7_COSMO_Volue_cubic_ang 835.95

PM7_Electron_Affinity_ev -0.927

PM7_Ionization_Energy_ev 4.457

PM7_Energy_Gap_ev 5.384

PM7_Global_Hardness_ev 2.692

PM7_Global_Softness_ev 0.37147102526002973

PM7_Chemical_Potential_ev -1.765

PM7_Electronigativity_ev 1.765

PM7_Back_Donation_Energy_ev -0.673

PM7_Electrophilicity_ev 0.578607912332838

OPENEYE_Name 4-acetoxy-2-cyano-3-[(~{E})-2-[(6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undeca-3,9-dien-11-yl]vinyl]-6-(3-methylbut-2-enyl)phenolate

SMILES C(#N)c1c(c(cc(c1[O-])CC=C(C)C)OC(=O)C)C=CC2C=CC(CC23C(=O)N=C(C(=O)N3)Cc4c5ccccc5[nH]c4C(C=C)(C)C)C

Canonical_SMILES C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@]3(NC1=O)C[C@@H](C)C=C[C@H]3/C=C/c1c(OC(=O)C)cc(c(c1C#N)O)CC=C(C)C)cccc2)(C)C

InChI 1/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-19,24,27,42,46H,1,15,20-21H2,2-7H3,(H,44,47)/p-1/fC40H41N4O5/h46h,44H/q-1

InChI_3D 1S/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-19,24,27,42,46H,1,15,20-21H2,2-7H3,(H,44,47)/b18-17+/t24-,27-,40-/m0/s1

AuxInfo 1/1/N:21,33,34,36,35,37,38,25,2,3,4,5,26,17,39,16,24,23,6,22,29,1,27,31,28,11,30,8,9,10,7,12,18,13,14,15,19,20,40,32,41,42,43,44,47,48,45,46,49/E:(2,3)(6,7)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1;d4;s7;s8;d6;d5s8;s6d9;d7s11;d10;;d16;;s18;;;s10s18;s9;w23;d21;;d26;;;s16s24;s17s29;s20s29s30;s27;s27;s28;s31;;;s11s26;s15s25s37s38;t1;s12s15;d18s20;s19s32;d19;d20;d28;s14;s13s28;s2;s3;s4;s5;s6;s16;s17;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s44;/rC:-.0966,-3.9208,0;-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;-2.4077,-5.8417,0;-.8637,-4.5623,0;-7.3715,-.8134,0;-1.8067,-4.2141,0;-6.7806,.0022,0;-1.4647,-6.1898,0;-8.3296,-.5036,0;-2.5739,-4.8555,0;-.6879,-5.5519,0;-7.3738,.8161,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,.8816,0;-2.5125,-.864,0;-8.2271,3.0531,0;-5.0306,.0046,0;-1.9772,-3.2287,0;-1.2091,-2.5884,0;-8.0177,2.0752,0;-1.0077,-8.9016,0;-.0707,-9.2508,0;-4.9846,-4.8886,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;.0955,-10.2369,0;.7002,-8.6138,0;-4.8155,-5.8742,0;1.1469,1.4645,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-1.1739,-7.9155,0;-7.0662,1.7676,0;.6705,-3.2793,0;-8.331,.5034,0;-3.5227,-.864,0;-2.5125,.8816,0;-4.0218,1.7481,0;-2.013,-1.7303,0;-5.9227,-4.5422,0;.2502,-5.8983,0;-4.2156,-4.2494,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;-2.7926,-6.1607,0;-.2595,-1.3013,0;.5,-.0023,0;-8.7028,3.2069,0;-7.856,3.3882,0;-5.0299,-.4954,0;-5.0313,.5046,0;-2.4465,-3.0562,0;-.7398,-2.7609,0;-8.3888,1.7401,0;-1.3932,-9.2201,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-1.9779,-1.0335,0;-.5845,1.3652,0;-.3975,-10.3199,0;.5886,-10.1538,0;.1786,-10.7299,0;1.0187,-8.9993,0;.3818,-8.2284,0;1.0857,-8.2953,0;-5.3083,-5.9588,0;-4.3227,-5.7897,0;-4.731,-6.367,0;.9777,1.935,0;1.3161,.994,0;1.6174,1.6337,0;-7.2343,2.873,0;-6.2828,2.5654,0;-6.6048,3.1949,0;-5.9608,1.9358,0;-6.2684,.9843,0;-5.6389,1.3063,0;-1.6669,-7.9986,0;-.6809,-7.8324,0;-8.7359,.7968,0;-2.2627,1.3147,0;

Duplicates CHEMBL5191025_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t1.sdf

Formula	C₄₀H₄₁N₄O₅
MW	657.79
InChIKey	UYTQOBRZDGAVGN-KSJHGHPZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	6.71148
PSA	144.64
MR	200.777
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.70069
PM7_Total_Energy_ev	-7687.82876
PM7_Electronic_Energy_ev	-95507.09472
PM7_Dipole_Debye	12.03716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.457
PM7_LUMO_Energy_ev	0.927
PM7_COSMO_Area_square_ang	545.38
PM7_COSMO_Volue_cubic_ang	835.95
PM7_Electron_Affinity_ev	-0.927
PM7_Ionization_Energy_ev	4.457
PM7_Energy_Gap_ev	5.384
PM7_Global_Hardness_ev	2.692
PM7_Global_Softness_ev	0.37147102526002973
PM7_Chemical_Potential_ev	-1.765
PM7_Electronigativity_ev	1.765
PM7_Back_Donation_Energy_ev	-0.673
PM7_Electrophilicity_ev	0.578607912332838
OPENEYE_Name	4-acetoxy-2-cyano-3-[(~{E})-2-[(6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undeca-3,9-dien-11-yl]vinyl]-6-(3-methylbut-2-enyl)phenolate
SMILES	C(#N)c1c(c(cc(c1[O-])CC=C(C)C)OC(=O)C)C=CC2C=CC(CC23C(=O)N=C(C(=O)N3)Cc4c5ccccc5[nH]c4C(C=C)(C)C)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@]3(NC1=O)C[C@@H](C)C=C[C@H]3/C=C/c1c(OC(=O)C)cc(c(c1C#N)O)CC=C(C)C)cccc2)(C)C
InChI	1/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-19,24,27,42,46H,1,15,20-21H2,2-7H3,(H,44,47)/p-1/fC40H41N4O5/h46h,44H/q-1
InChI_3D	1S/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-19,24,27,42,46H,1,15,20-21H2,2-7H3,(H,44,47)/b18-17+/t24-,27-,40-/m0/s1
AuxInfo	1/1/N:21,33,34,36,35,37,38,25,2,3,4,5,26,17,39,16,24,23,6,22,29,1,27,31,28,11,30,8,9,10,7,12,18,13,14,15,19,20,40,32,41,42,43,44,47,48,45,46,49/E:(2,3)(6,7)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1;d4;s7;s8;d6;d5s8;s6d9;d7s11;d10;;d16;;s18;;;s10s18;s9;w23;d21;;d26;;;s16s24;s17s29;s20s29s30;s27;s27;s28;s31;;;s11s26;s15s25s37s38;t1;s12s15;d18s20;s19s32;d19;d20;d28;s14;s13s28;s2;s3;s4;s5;s6;s16;s17;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s44;/rC:-.0966,-3.9208,0;-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;-2.4077,-5.8417,0;-.8637,-4.5623,0;-7.3715,-.8134,0;-1.8067,-4.2141,0;-6.7806,.0022,0;-1.4647,-6.1898,0;-8.3296,-.5036,0;-2.5739,-4.8555,0;-.6879,-5.5519,0;-7.3738,.8161,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,.8816,0;-2.5125,-.864,0;-8.2271,3.0531,0;-5.0306,.0046,0;-1.9772,-3.2287,0;-1.2091,-2.5884,0;-8.0177,2.0752,0;-1.0077,-8.9016,0;-.0707,-9.2508,0;-4.9846,-4.8886,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;.0955,-10.2369,0;.7002,-8.6138,0;-4.8155,-5.8742,0;1.1469,1.4645,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-1.1739,-7.9155,0;-7.0662,1.7676,0;.6705,-3.2793,0;-8.331,.5034,0;-3.5227,-.864,0;-2.5125,.8816,0;-4.0218,1.7481,0;-2.013,-1.7303,0;-5.9227,-4.5422,0;.2502,-5.8983,0;-4.2156,-4.2494,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;-2.7926,-6.1607,0;-.2595,-1.3013,0;.5,-.0023,0;-8.7028,3.2069,0;-7.856,3.3882,0;-5.0299,-.4954,0;-5.0313,.5046,0;-2.4465,-3.0562,0;-.7398,-2.7609,0;-8.3888,1.7401,0;-1.3932,-9.2201,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-1.9779,-1.0335,0;-.5845,1.3652,0;-.3975,-10.3199,0;.5886,-10.1538,0;.1786,-10.7299,0;1.0187,-8.9993,0;.3818,-8.2284,0;1.0857,-8.2953,0;-5.3083,-5.9588,0;-4.3227,-5.7897,0;-4.731,-6.367,0;.9777,1.935,0;1.3161,.994,0;1.6174,1.6337,0;-7.2343,2.873,0;-6.2828,2.5654,0;-6.6048,3.1949,0;-5.9608,1.9358,0;-6.2684,.9843,0;-5.6389,1.3063,0;-1.6669,-7.9986,0;-.6809,-7.8324,0;-8.7359,.7968,0;-2.2627,1.3147,0;
Duplicates	CHEMBL5191025_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t1.sdf