CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193628_t1 (2536139)

Formula C₃₈H₄₃N₃O₅

MW 621.77

InChIKey MVPCIWOXKQVLEH-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 6.352

PSA 131.85

MR 191.656

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.96531

PM7_Total_Energy_ev -7281.80941

PM7_Electronic_Energy_ev -84980.22061

PM7_Dipole_Debye 4.3716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 568.07

PM7_COSMO_Volue_cubic_ang 784.98

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 3.2393750510829586

OPENEYE_Name 2-[2-[(6~{R},8~{S},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]ethyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C4(CC(C=CC4CCc5c(c(c(cc5O)CC=C(C)C)O)C=O)C)NC3=O

Canonical_SMILES C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@@]3(NC1=O)C[C@H](C)C=C[C@@H]3CCc1c(O)cc(c(c1C=O)O)CC=C(C)C)cccc2)(C)C

InChI 1/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18,21,23,25,39,43-44H,1,14,16-17,19-20H2,2-6H3,(H,41,45)/f/h41H

InChI_3D 1S/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18,21,23,25,39,43-44H,1,14,16-17,19-20H2,2-6H3,(H,41,45)/t23-,25-,38-/m1/s1

AuxInfo 1/1/N:20,30,31,32,33,34,23,1,2,3,4,24,15,35,16,37,36,5,21,26,22,25,27,9,28,6,10,7,8,11,17,12,13,14,18,19,38,29,39,40,41,44,45,46,42,43/E:(2,3)(5,6)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d5;s8;d4s6;s5d10;d8s9;d7;;d15;;s17;;;s7s17;s8;d20;;d24;;s15s26;s16;s19s26s28;s25;s25;s27;;;s9s24;s10;s28s36;s14s23s33s34;s11s14;d17s19;s18s29;d18;d19;d22;s12;s13;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s39;s41;s45;s46;/rC:-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;.2448,-5.8901,0;-7.3715,-.8134,0;-6.7806,.0022,0;-1.6393,-5.2039,0;-.5263,-6.5349,0;-.8681,-4.5591,0;-8.3296,-.5036,0;.07,-4.9055,0;-1.4723,-6.1951,0;-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;-2.5773,-4.8575,0;-8.0177,2.0752,0;-.1766,-8.5041,0;.7635,-8.845,0;-1.5075,.8776,0;-.4999,.8724,0;-1.5075,-.864,0;-2.0075,.0084,0;.9383,-9.8296,0;1.5287,-8.2013,0;1.1469,1.4645,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-.3515,-7.5195,0;-1.0386,-3.5737,0;-1.2091,-2.5884,0;-7.0662,1.7676,0;-8.331,.5034,0;-3.5227,-.864,0;-2.5125,.8816,0;-4.0218,1.7481,0;-2.013,-1.7303,0;-2.7464,-3.8718,0;.8372,-4.264,0;-2.2394,-6.8365,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;.7146,-6.0613,0;.5,-.0023,0;-.2595,-1.3013,0;-8.7028,3.2069,0;-7.856,3.3882,0;-5.0299,-.4954,0;-5.0313,.5046,0;-2.9619,-5.177,0;-8.3888,1.7401,0;-.5593,-8.826,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-.5845,1.3652,0;-1.9779,-1.0335,0;.446,-9.917,0;1.4306,-9.7422,0;1.0257,-10.3219,0;1.2069,-7.8186,0;1.8506,-8.5839,0;1.9114,-7.8794,0;.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;-.8438,-7.6069,0;.1408,-7.4321,0;-1.5313,-3.659,0;-.5459,-3.4885,0;-1.7018,-2.6736,0;-.7164,-2.5031,0;-8.7359,.7968,0;-2.2627,1.3147,0;.7512,-3.7715,0;-2.1535,-7.3291,0;

Duplicates CHEMBL5193628_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t1.sdf

Formula	C₃₈H₄₃N₃O₅
MW	621.77
InChIKey	MVPCIWOXKQVLEH-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	6.352
PSA	131.85
MR	191.656
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.96531
PM7_Total_Energy_ev	-7281.80941
PM7_Electronic_Energy_ev	-84980.22061
PM7_Dipole_Debye	4.3716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	568.07
PM7_COSMO_Volue_cubic_ang	784.98
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	3.2393750510829586
OPENEYE_Name	2-[2-[(6~{R},8~{S},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]ethyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C4(CC(C=CC4CCc5c(c(c(cc5O)CC=C(C)C)O)C=O)C)NC3=O
Canonical_SMILES	C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@@]3(NC1=O)C[C@H](C)C=C[C@@H]3CCc1c(O)cc(c(c1C=O)O)CC=C(C)C)cccc2)(C)C
InChI	1/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18,21,23,25,39,43-44H,1,14,16-17,19-20H2,2-6H3,(H,41,45)/f/h41H
InChI_3D	1S/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18,21,23,25,39,43-44H,1,14,16-17,19-20H2,2-6H3,(H,41,45)/t23-,25-,38-/m1/s1
AuxInfo	1/1/N:20,30,31,32,33,34,23,1,2,3,4,24,15,35,16,37,36,5,21,26,22,25,27,9,28,6,10,7,8,11,17,12,13,14,18,19,38,29,39,40,41,44,45,46,42,43/E:(2,3)(5,6)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d5;s8;d4s6;s5d10;d8s9;d7;;d15;;s17;;;s7s17;s8;d20;;d24;;s15s26;s16;s19s26s28;s25;s25;s27;;;s9s24;s10;s28s36;s14s23s33s34;s11s14;d17s19;s18s29;d18;d19;d22;s12;s13;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s39;s41;s45;s46;/rC:-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;.2448,-5.8901,0;-7.3715,-.8134,0;-6.7806,.0022,0;-1.6393,-5.2039,0;-.5263,-6.5349,0;-.8681,-4.5591,0;-8.3296,-.5036,0;.07,-4.9055,0;-1.4723,-6.1951,0;-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;-2.5773,-4.8575,0;-8.0177,2.0752,0;-.1766,-8.5041,0;.7635,-8.845,0;-1.5075,.8776,0;-.4999,.8724,0;-1.5075,-.864,0;-2.0075,.0084,0;.9383,-9.8296,0;1.5287,-8.2013,0;1.1469,1.4645,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-.3515,-7.5195,0;-1.0386,-3.5737,0;-1.2091,-2.5884,0;-7.0662,1.7676,0;-8.331,.5034,0;-3.5227,-.864,0;-2.5125,.8816,0;-4.0218,1.7481,0;-2.013,-1.7303,0;-2.7464,-3.8718,0;.8372,-4.264,0;-2.2394,-6.8365,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;.7146,-6.0613,0;.5,-.0023,0;-.2595,-1.3013,0;-8.7028,3.2069,0;-7.856,3.3882,0;-5.0299,-.4954,0;-5.0313,.5046,0;-2.9619,-5.177,0;-8.3888,1.7401,0;-.5593,-8.826,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-.5845,1.3652,0;-1.9779,-1.0335,0;.446,-9.917,0;1.4306,-9.7422,0;1.0257,-10.3219,0;1.2069,-7.8186,0;1.8506,-8.5839,0;1.9114,-7.8794,0;.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;-.8438,-7.6069,0;.1408,-7.4321,0;-1.5313,-3.659,0;-.5459,-3.4885,0;-1.7018,-2.6736,0;-.7164,-2.5031,0;-8.7359,.7968,0;-2.2627,1.3147,0;.7512,-3.7715,0;-2.1535,-7.3291,0;
Duplicates	CHEMBL5193628_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t1.sdf