CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191121_p0_t0 (2533406)

Formula C₃₃H₂₂N₈O₄

MW 594.59

InChIKey XRPRJYJABUMOTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.78

logP 5.96818

PSA 175.51

MR 167.401

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.39768

PM7_Total_Energy_ev -7014.72909

PM7_Electronic_Energy_ev -78415.86401

PM7_Dipole_Debye 3.10069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 457.16

PM7_COSMO_Volue_cubic_ang 677.17

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 3.525884151562723

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

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

Canonical_SMILES N#CC1=C(N)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

InChI_3D 1S/C33H23N8O4/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,(H,43,44)/t33-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,8,11,12,9,10,13,14,7,15,1,32,16,33,21,27,25,17,18,19,28,22,24,26,20,23,29,30,31,34,40,37,35,36,38,39,41,43,42,44,45/E:(9,10)(11,12)(43,44)/CRV:41.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/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;s29;s25;s41;d30;d41;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s33;s33;s37;s40;s40;/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;-3.5495,-6.7104,0;.7996,5.6012,0;-.0671,6.0999,0;-.0544,-4.4362,0;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;-3.9822,-6.4598,0;-3.5502,-7.2104,0;

Duplicates CHEMBL5191121_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t0.sdf

Formula	C₃₃H₂₂N₈O₄
MW	594.59
InChIKey	XRPRJYJABUMOTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.78
logP	5.96818
PSA	175.51
MR	167.401
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.39768
PM7_Total_Energy_ev	-7014.72909
PM7_Electronic_Energy_ev	-78415.86401
PM7_Dipole_Debye	3.10069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	457.16
PM7_COSMO_Volue_cubic_ang	677.17
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	3.525884151562723
OPENEYE_Name	(1~{S})-3-amino-1'-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-2'-oxo-spiro[11~{H}-pyrano[3,2-a]carbazole-1,3'-indoline]-2-carbonitrile
SMILES	C(#N)C1=C(Oc2ccc3c4ccccc4[nH]c3c2C15c6ccccc6N(C5=O)Cc7cn(nn7)Cc8ccc(cc8)[N+](=O)[O-])N
Canonical_SMILES	N#CC1=C(N)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
InChI_3D	1S/C33H23N8O4/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,(H,43,44)/t33-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,8,11,12,9,10,13,14,7,15,1,32,16,33,21,27,25,17,18,19,28,22,24,26,20,23,29,30,31,34,40,37,35,36,38,39,41,43,42,44,45/E:(9,10)(11,12)(43,44)/CRV:41.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/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;s29;s25;s41;d30;d41;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s33;s33;s37;s40;s40;/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;-3.5495,-6.7104,0;.7996,5.6012,0;-.0671,6.0999,0;-.0544,-4.4362,0;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;-3.9822,-6.4598,0;-3.5502,-7.2104,0;
Duplicates	CHEMBL5191121_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191121_p0_t0.sdf