CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194229_p0_t1 (2536821)

Formula C₄₄H₅₅N₄O₅

MW 719.94

InChIKey RALWVUNWFFJJMK-XSCOFFKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 6.2645

PSA 125.29

MR 224.41

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.11683

PM7_Total_Energy_ev -8361.00994

PM7_Electronic_Energy_ev -107728.01048

PM7_Dipole_Debye 24.26858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -3.503

PM7_COSMO_Area_square_ang 677.57

PM7_COSMO_Volue_cubic_ang 934.18

PM7_Electron_Affinity_ev 3.503

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 6.078

PM7_Global_Hardness_ev 3.039

PM7_Global_Softness_ev 0.3290556103981573

PM7_Chemical_Potential_ev -6.542

PM7_Electronigativity_ev 6.542

PM7_Back_Donation_Energy_ev -0.75975

PM7_Electrophilicity_ev 7.0414221783481405

OPENEYE_Name [3-acetoxy-2-[(~{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-hydroxy-5-(3-methylbut-2-enyl)phenyl]methyl-diethyl-ammonium

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C4(CC(C=CC4C=Cc5c(c(c(cc5OC(=O)C)CC=C(C)C)O)C[NH+](CC)CC)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]3/C=C/c1c(OC(=O)C)cc(c(c1C[NH+](CC)CC)O)CC=C(C)C)cccc2)(C)C

InChI 1/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-23,28,31,45,50H,1,11-12,19,24-26H2,2-9H3,(H,47,51)/p+1/fC44H55N4O5/h47-48H/q+1

InChI_3D 1S/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-23,28,31,45,50H,1,11-12,19,24-26H2,2-9H3,(H,47,51)/p+1/b22-21+/t28-,31-,44-/m0/s1

AuxInfo 1/1/N:20,35,36,31,32,34,33,37,38,23,42,43,1,2,3,4,24,16,40,15,22,21,5,39,27,41,25,29,26,8,28,6,7,9,10,11,17,12,13,14,18,19,44,30,46,45,47,48,51,52,49,50,53/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5;s6;s7;d4s6;s5d7;s8d10;d9;;d15;;s17;;;s7;w21;d20;;d24;;;s15s22;s16s27;s19s27s28;s25;s25;s26;s29;;;;;s9s17;s8s24;s10;s35;s36;s14s23s37s38;d17s19;s11s14;s18s30;s41s42s43;d18;d19;d26;s13;s12s26;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s22;s23;s24;s27;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s52;/rC:-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;-.6938,-5.5451,0;-7.3715,-.8134,0;-1.8067,-4.2141,0;-1.4649,-6.1899,0;-6.7806,.0022,0;-2.5779,-4.8589,0;-8.3296,-.5036,0;-.8686,-4.5605,0;-2.4109,-5.85,0;-7.3738,.8161,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,.8816,0;-2.5125,-.864,0;-8.2271,3.0531,0;-1.9772,-3.2287,0;-1.2091,-2.5884,0;-8.0177,2.0752,0;-.3055,-6.9996,0;.3382,-7.7649,0;.8377,-4.2627,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;1.3228,-7.5901,0;-.0027,-8.705,0;1.6048,-3.6212,0;1.1469,1.4645,0;-5.1469,-6.0422,0;-3.7612,-2.2899,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-5.0306,.0046,0;-1.2901,-7.1745,0;-3.5159,-4.5124,0;-4.8004,-5.1041,0;-4.1076,-3.2279,0;-7.0662,1.7676,0;-3.5227,-.864,0;-8.331,.5034,0;-2.5125,.8816,0;-4.454,-4.166,0;-4.0218,1.7481,0;-2.013,-1.7303,0;1.0096,-5.2478,0;-3.178,-6.4915,0;-.1014,-3.919,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;-.224,-5.7162,0;-.2595,-1.3013,0;.5,-.0023,0;-8.7028,3.2069,0;-7.856,3.3882,0;-2.4465,-3.0562,0;-.7398,-2.7609,0;-8.3888,1.7401,0;-.1351,-6.5296,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-1.9779,-1.0335,0;-.5845,1.3652,0;1.2354,-7.0978,0;1.4102,-8.0824,0;1.8151,-7.5026,0;.4674,-8.8755,0;-.4727,-8.5346,0;-.1731,-9.1751,0;1.9256,-4.0048,0;1.9884,-3.3005,0;1.2841,-3.2376,0;.9777,1.935,0;1.3161,.994,0;1.6174,1.6337,0;-4.6778,-6.2154,0;-5.6159,-5.869,0;-5.3201,-6.5112,0;-3.2921,-2.4631,0;-4.2302,-2.1166,0;-3.5879,-1.8208,0;-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;-5.0299,-.4954,0;-5.0313,.5046,0;-1.2027,-7.6668,0;-1.7824,-7.2619,0;-3.6891,-4.9815,0;-3.3427,-4.0434,0;-5.2695,-4.9309,0;-4.3314,-5.2773,0;-4.5766,-3.0547,0;-3.6385,-3.4011,0;-8.7359,.7968,0;-2.2627,1.3147,0;-4.923,-3.9928,0;-3.0921,-6.984,0;

Duplicates CHEMBL5194229_p0_t1;CHEMBL5194229_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t1.sdf

Formula	C₄₄H₅₅N₄O₅
MW	719.94
InChIKey	RALWVUNWFFJJMK-XSCOFFKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	6.2645
PSA	125.29
MR	224.41
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.11683
PM7_Total_Energy_ev	-8361.00994
PM7_Electronic_Energy_ev	-107728.01048
PM7_Dipole_Debye	24.26858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-3.503
PM7_COSMO_Area_square_ang	677.57
PM7_COSMO_Volue_cubic_ang	934.18
PM7_Electron_Affinity_ev	3.503
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	6.078
PM7_Global_Hardness_ev	3.039
PM7_Global_Softness_ev	0.3290556103981573
PM7_Chemical_Potential_ev	-6.542
PM7_Electronigativity_ev	6.542
PM7_Back_Donation_Energy_ev	-0.75975
PM7_Electrophilicity_ev	7.0414221783481405
OPENEYE_Name	[3-acetoxy-2-[(~{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-hydroxy-5-(3-methylbut-2-enyl)phenyl]methyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C4(CC(C=CC4C=Cc5c(c(c(cc5OC(=O)C)CC=C(C)C)O)C[NH+](CC)CC)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]3/C=C/c1c(OC(=O)C)cc(c(c1C[NH+](CC)CC)O)CC=C(C)C)cccc2)(C)C
InChI	1/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-23,28,31,45,50H,1,11-12,19,24-26H2,2-9H3,(H,47,51)/p+1/fC44H55N4O5/h47-48H/q+1
InChI_3D	1S/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-23,28,31,45,50H,1,11-12,19,24-26H2,2-9H3,(H,47,51)/p+1/b22-21+/t28-,31-,44-/m0/s1
AuxInfo	1/1/N:20,35,36,31,32,34,33,37,38,23,42,43,1,2,3,4,24,16,40,15,22,21,5,39,27,41,25,29,26,8,28,6,7,9,10,11,17,12,13,14,18,19,44,30,46,45,47,48,51,52,49,50,53/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5;s6;s7;d4s6;s5d7;s8d10;d9;;d15;;s17;;;s7;w21;d20;;d24;;;s15s22;s16s27;s19s27s28;s25;s25;s26;s29;;;;;s9s17;s8s24;s10;s35;s36;s14s23s37s38;d17s19;s11s14;s18s30;s41s42s43;d18;d19;d26;s13;s12s26;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s22;s23;s24;s27;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s52;/rC:-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;-.6938,-5.5451,0;-7.3715,-.8134,0;-1.8067,-4.2141,0;-1.4649,-6.1899,0;-6.7806,.0022,0;-2.5779,-4.8589,0;-8.3296,-.5036,0;-.8686,-4.5605,0;-2.4109,-5.85,0;-7.3738,.8161,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,.8816,0;-2.5125,-.864,0;-8.2271,3.0531,0;-1.9772,-3.2287,0;-1.2091,-2.5884,0;-8.0177,2.0752,0;-.3055,-6.9996,0;.3382,-7.7649,0;.8377,-4.2627,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;1.3228,-7.5901,0;-.0027,-8.705,0;1.6048,-3.6212,0;1.1469,1.4645,0;-5.1469,-6.0422,0;-3.7612,-2.2899,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-5.0306,.0046,0;-1.2901,-7.1745,0;-3.5159,-4.5124,0;-4.8004,-5.1041,0;-4.1076,-3.2279,0;-7.0662,1.7676,0;-3.5227,-.864,0;-8.331,.5034,0;-2.5125,.8816,0;-4.454,-4.166,0;-4.0218,1.7481,0;-2.013,-1.7303,0;1.0096,-5.2478,0;-3.178,-6.4915,0;-.1014,-3.919,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;-.224,-5.7162,0;-.2595,-1.3013,0;.5,-.0023,0;-8.7028,3.2069,0;-7.856,3.3882,0;-2.4465,-3.0562,0;-.7398,-2.7609,0;-8.3888,1.7401,0;-.1351,-6.5296,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-1.9779,-1.0335,0;-.5845,1.3652,0;1.2354,-7.0978,0;1.4102,-8.0824,0;1.8151,-7.5026,0;.4674,-8.8755,0;-.4727,-8.5346,0;-.1731,-9.1751,0;1.9256,-4.0048,0;1.9884,-3.3005,0;1.2841,-3.2376,0;.9777,1.935,0;1.3161,.994,0;1.6174,1.6337,0;-4.6778,-6.2154,0;-5.6159,-5.869,0;-5.3201,-6.5112,0;-3.2921,-2.4631,0;-4.2302,-2.1166,0;-3.5879,-1.8208,0;-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;-5.0299,-.4954,0;-5.0313,.5046,0;-1.2027,-7.6668,0;-1.7824,-7.2619,0;-3.6891,-4.9815,0;-3.3427,-4.0434,0;-5.2695,-4.9309,0;-4.3314,-5.2773,0;-4.5766,-3.0547,0;-3.6385,-3.4011,0;-8.7359,.7968,0;-2.2627,1.3147,0;-4.923,-3.9928,0;-3.0921,-6.984,0;
Duplicates	CHEMBL5194229_p0_t1;CHEMBL5194229_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t1.sdf