CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191121_p0_t1 (2533407)

Formula C₃₃H₂₃N₈O₄

MW 595.6

InChIKey XRPRJYJABUMOTB-FUGAUDFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 45

Number_Rings 8

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.39

logP 4.65968

PSA 173.29

MR 170.239

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.64338

PM7_Total_Energy_ev -7020.5342

PM7_Electronic_Energy_ev -79403.81596

PM7_Dipole_Debye 16.44017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.764

PM7_LUMO_Energy_ev -4.878

PM7_COSMO_Area_square_ang 454.87

PM7_COSMO_Volue_cubic_ang 679.1

PM7_Electron_Affinity_ev 4.878

PM7_Ionization_Energy_ev 10.764

PM7_Energy_Gap_ev 5.886

PM7_Global_Hardness_ev 2.943

PM7_Global_Softness_ev 0.3397893306150187

PM7_Chemical_Potential_ev -7.821

PM7_Electronigativity_ev 7.821

PM7_Back_Donation_Energy_ev -0.73575

PM7_Electrophilicity_ev 10.39212385321101

OPENEYE_Name [(1~{S})-2-cyano-1'-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-2'-oxo-spiro[11~{H}-pyrano[3,2-a]carbazole-1,3'-indoline]-3-yl]ammonium

SMILES C(#N)C1=C(Oc2ccc3c4ccccc4[nH]c3c2C15c6ccccc6N(C5=O)Cc7cn(nn7)Cc8ccc(cc8)N(=O)=O)[NH3+]

Canonical_SMILES N#CC1=C([NH3+])Oc2c([C@@]31C(=O)N(c1c3cccc1)Cc1nnn(c1)Cc1ccc(cc1)N(=O)=O)c1[nH]c3c(c1cc2)cccc3

InChI 1/C33H22N8O4/c34-15-25-31(35)45-28-14-13-23-22-5-1-3-7-26(22)36-30(23)29(28)33(25)24-6-2-4-8-27(24)40(32(33)42)18-20-17-39(38-37-20)16-19-9-11-21(12-10-19)41(43)44/h1-14,17,36H,16,18,35H2/p+1/fC33H23N8O4/h35H/q+1

InChI_3D 1S/C33H22N8O4/c34-15-25-31(35)45-28-14-13-23-22-5-1-3-7-26(22)36-30(23)29(28)33(25)24-6-2-4-8-27(24)40(32(33)42)18-20-17-39(38-37-20)16-19-9-11-21(12-10-19)41(43)44/h1-14,17,36H,16,18,35H2/p+1/t33-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,8,11,12,9,10,13,14,7,15,1,32,16,33,21,27,25,17,18,19,28,22,24,26,20,23,29,30,31,34,41,37,35,36,38,39,40,42,43,44,45/E:(9,10)(11,12)(43,44)/F:m/E:m/CRV:41.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;s3;;;s4;s5;d9;s10;d7;;d6;s7s17;d8;;s9d10;d11s17;d18s20;d12s19;s13d14;s15d20;d16;s1;d28;;s19s20s28s30;s21;s27;t1;s27;d35;s22s23;s16s32s36;s24s30s33;s25;s29;d30;d40;d40;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s33;s33;s37;s41;s41;s41;/rC:-4.1959,-4.3345,0;3.1098,-3.8455,0;-4.2697,-3.5864,0;2.7043,-2.9314,0;-3.9594,-2.6358,0;2.521,-4.6537,0;.7813,-6.2161,0;-3.6015,-4.3304,0;-.064,3.087,0;1.671,3.0896,0;1.7099,-2.8256,0;-2.981,-2.4291,0;-.0656,4.0922,0;1.6694,4.0948,0;-.0854,-6.7149,0;;1.5266,-4.5479,0;.7826,-5.2161,0;-2.6231,-4.1238,0;-.9495,-5.2138,0;.8042,2.5908,0;1.1211,-3.6338,0;-.0828,-4.7149,0;-2.3128,-3.1732,0;.8012,4.6012,0;-.9508,-6.2138,0;.3065,-.9518,0;-2.6815,-5.2115,0;-2.6828,-6.2115,0;-1.0051,-4.1259,0;-1.8148,-4.7127,0;.8058,1.5908,0;-.2823,-1.76,0;-5.0613,-3.8334,0;1.308,-.9518,0;1.6198,0,0;.1264,-3.7371,0;.8073,.5908,0;-1.3128,-3.1745,0;.7996,5.6012,0;-3.5495,-6.7104,0;-.0544,-4.4362,0;-.0671,6.0999,0;1.6649,6.1025,0;-1.8175,-6.7127,0;3.607,-3.8984,0;-4.7589,-3.6897,0;2.9987,-2.5273,0;-4.2935,-2.2638,0;2.7237,-5.1108,0;1.2139,-6.4666,0;-3.7566,-4.8058,0;-.4963,2.8357,0;2.104,2.8397,0;1.5071,-2.3686,0;-2.8258,-1.9538,0;-.4997,4.3402,0;2.1028,4.3442,0;-.0861,-7.2149,0;-.4756,.1543,0;1.3058,1.5916,0;.3058,1.59,0;-.6865,-1.4656,0;.1218,-2.0545,0;-.2077,-3.365,0;-3.3001,-7.1437,0;-3.799,-6.277,0;-3.9829,-6.9598,0;

Duplicates CHEMBL5191121_p0_t1;CHEMBL5191121_p7_t0;CHEMBL5191121_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t1.sdf

Formula	C₃₃H₂₃N₈O₄
MW	595.6
InChIKey	XRPRJYJABUMOTB-FUGAUDFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	45
Number_Rings	8
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.39
logP	4.65968
PSA	173.29
MR	170.239
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.64338
PM7_Total_Energy_ev	-7020.5342
PM7_Electronic_Energy_ev	-79403.81596
PM7_Dipole_Debye	16.44017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.764
PM7_LUMO_Energy_ev	-4.878
PM7_COSMO_Area_square_ang	454.87
PM7_COSMO_Volue_cubic_ang	679.1
PM7_Electron_Affinity_ev	4.878
PM7_Ionization_Energy_ev	10.764
PM7_Energy_Gap_ev	5.886
PM7_Global_Hardness_ev	2.943
PM7_Global_Softness_ev	0.3397893306150187
PM7_Chemical_Potential_ev	-7.821
PM7_Electronigativity_ev	7.821
PM7_Back_Donation_Energy_ev	-0.73575
PM7_Electrophilicity_ev	10.39212385321101
OPENEYE_Name	[(1~{S})-2-cyano-1'-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-2'-oxo-spiro[11~{H}-pyrano[3,2-a]carbazole-1,3'-indoline]-3-yl]ammonium
SMILES	C(#N)C1=C(Oc2ccc3c4ccccc4[nH]c3c2C15c6ccccc6N(C5=O)Cc7cn(nn7)Cc8ccc(cc8)N(=O)=O)[NH3+]
Canonical_SMILES	N#CC1=C([NH3+])Oc2c([C@@]31C(=O)N(c1c3cccc1)Cc1nnn(c1)Cc1ccc(cc1)N(=O)=O)c1[nH]c3c(c1cc2)cccc3
InChI	1/C33H22N8O4/c34-15-25-31(35)45-28-14-13-23-22-5-1-3-7-26(22)36-30(23)29(28)33(25)24-6-2-4-8-27(24)40(32(33)42)18-20-17-39(38-37-20)16-19-9-11-21(12-10-19)41(43)44/h1-14,17,36H,16,18,35H2/p+1/fC33H23N8O4/h35H/q+1
InChI_3D	1S/C33H22N8O4/c34-15-25-31(35)45-28-14-13-23-22-5-1-3-7-26(22)36-30(23)29(28)33(25)24-6-2-4-8-27(24)40(32(33)42)18-20-17-39(38-37-20)16-19-9-11-21(12-10-19)41(43)44/h1-14,17,36H,16,18,35H2/p+1/t33-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,8,11,12,9,10,13,14,7,15,1,32,16,33,21,27,25,17,18,19,28,22,24,26,20,23,29,30,31,34,41,37,35,36,38,39,40,42,43,44,45/E:(9,10)(11,12)(43,44)/F:m/E:m/CRV:41.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;s3;;;s4;s5;d9;s10;d7;;d6;s7s17;d8;;s9d10;d11s17;d18s20;d12s19;s13d14;s15d20;d16;s1;d28;;s19s20s28s30;s21;s27;t1;s27;d35;s22s23;s16s32s36;s24s30s33;s25;s29;d30;d40;d40;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s33;s33;s37;s41;s41;s41;/rC:-4.1959,-4.3345,0;3.1098,-3.8455,0;-4.2697,-3.5864,0;2.7043,-2.9314,0;-3.9594,-2.6358,0;2.521,-4.6537,0;.7813,-6.2161,0;-3.6015,-4.3304,0;-.064,3.087,0;1.671,3.0896,0;1.7099,-2.8256,0;-2.981,-2.4291,0;-.0656,4.0922,0;1.6694,4.0948,0;-.0854,-6.7149,0;;1.5266,-4.5479,0;.7826,-5.2161,0;-2.6231,-4.1238,0;-.9495,-5.2138,0;.8042,2.5908,0;1.1211,-3.6338,0;-.0828,-4.7149,0;-2.3128,-3.1732,0;.8012,4.6012,0;-.9508,-6.2138,0;.3065,-.9518,0;-2.6815,-5.2115,0;-2.6828,-6.2115,0;-1.0051,-4.1259,0;-1.8148,-4.7127,0;.8058,1.5908,0;-.2823,-1.76,0;-5.0613,-3.8334,0;1.308,-.9518,0;1.6198,0,0;.1264,-3.7371,0;.8073,.5908,0;-1.3128,-3.1745,0;.7996,5.6012,0;-3.5495,-6.7104,0;-.0544,-4.4362,0;-.0671,6.0999,0;1.6649,6.1025,0;-1.8175,-6.7127,0;3.607,-3.8984,0;-4.7589,-3.6897,0;2.9987,-2.5273,0;-4.2935,-2.2638,0;2.7237,-5.1108,0;1.2139,-6.4666,0;-3.7566,-4.8058,0;-.4963,2.8357,0;2.104,2.8397,0;1.5071,-2.3686,0;-2.8258,-1.9538,0;-.4997,4.3402,0;2.1028,4.3442,0;-.0861,-7.2149,0;-.4756,.1543,0;1.3058,1.5916,0;.3058,1.59,0;-.6865,-1.4656,0;.1218,-2.0545,0;-.2077,-3.365,0;-3.3001,-7.1437,0;-3.799,-6.277,0;-3.9829,-6.9598,0;
Duplicates	CHEMBL5191121_p0_t1;CHEMBL5191121_p7_t0;CHEMBL5191121_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t1.sdf