CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06598_p7 (5940)

Formula C₃₀H₃₆BrN₁₂O₅

MW 724.6

InChIKey RXOVOXFAAGIKDQ-AUDBBYGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 17

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.33

logP 3.9455

PSA 241.11

MR 185.281

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.19307

PM7_Total_Energy_ev -8096.70679

PM7_Electronic_Energy_ev -77875.69912

PM7_Dipole_Debye 49.34688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -3.753

PM7_COSMO_Area_square_ang 686.77

PM7_COSMO_Volue_cubic_ang 785.58

PM7_Electron_Affinity_ev 3.753

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 5.66

PM7_Global_Hardness_ev 2.83

PM7_Global_Softness_ev 0.35335689045936397

PM7_Chemical_Potential_ev -6.583

PM7_Electronigativity_ev 6.583

PM7_Back_Donation_Energy_ev -0.7075

PM7_Electrophilicity_ev 7.656517491166078

OPENEYE_Name 2-[[4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]ethyl-(diaminomethylene)ammonium

SMILES c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)NCC[NH+]=C(N)N)C)NC(=O)c3cc(cn3C)NC(=O)c4cc(cn4C)NC(=O)C(=C)Br

Canonical_SMILES NC(=[NH]CCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C(=C)Br)N

InChI 1/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)/p+1/fC30H36BrN12O5/h34-39H,32-33H2/q+1

InChI_3D 1S/C30H36BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15,35H,1,6-7,32-33H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)

AuxInfo 1/1/N:17,27,28,25,26,30,29,3,4,1,2,8,7,6,5,22,12,11,10,9,15,16,13,14,23,21,20,18,19,24,48,36,37,42,31,41,39,40,38,34,35,32,33,47,46,45,43,44/E:(32,33)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d5;s2d6;s3d7;s4d8;d1;d2;d3;d4;;s13;s14;s16;s15;d17;s22;;;;;;;s29;d24s29;s5s13s25;s6s14s26;s7s15s27;s8s16s28;s24;s24;s9s19;s11s18;s10s20;s12s23;s21s30;d18;d19;d20;d21;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s36;s37;s37;s38;s39;s40;s41;s42;s31;/rC:;2.7672,-2.5307,0;-3.2265,1.9571,0;5.9935,-4.4882,0;1.3133,.9518,0;2.2666,-4.0734,0;-2.7259,3.4999,0;6.4978,-6.0297,0;1.0015,0,0;3.0759,-3.4834,0;-2.4172,2.5471,0;6.8043,-5.0762,0;-.3065,.9518,0;1.7673,-2.5325,0;-4.0348,2.5457,0;5.1866,-5.0787,0;9.117,-2.4972,0;-1.2577,1.2604,0;1.1805,-1.7228,0;4.2354,-4.7701,0;-4.9853,2.2347,0;8.911,-3.4757,0;7.9606,-3.7867,0;-8.787,.991,0;.4993,2.5426,0;.5023,-3.7894,0;-4.3208,4.3058,0;4.9049,-6.8396,0;-7.092,.6343,0;-6.1416,.9452,0;-8.0425,.3233,0;.5008,1.5426,0;1.4541,-3.4826,0;-3.7305,3.4987,0;5.4933,-6.031,0;-8.581,1.9695,0;-9.7374,.68,0;1.5883,-.8097,0;-1.466,2.2385,0;4.0271,-3.792,0;7.7547,-4.7652,0;-5.1912,1.2562,0;-2.0006,.591,0;.1858,-1.8261,0;3.4926,-5.4395,0;-5.7298,2.9024,0;7.2161,-3.1191,0;9.6555,-4.1434,0;-.2944,-.4041,0;3.0609,-2.126,0;-3.2263,1.4571,0;5.9925,-3.9882,0;1.789,1.1056,0;2.2669,-4.5734,0;-2.4321,3.9045,0;6.7926,-6.4336,0;9.5922,-2.3417,0;8.7447,-2.1634,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;-4.7244,4.0107,0;-3.9173,4.601,0;-4.616,4.7094,0;4.5006,-6.5454,0;5.3092,-7.1337,0;4.6107,-7.2439,0;-6.9366,.1591,0;-7.2475,1.1095,0;-6.2971,1.4204,0;-5.9861,.47,0;-8.1058,2.125,0;-8.9533,2.3033,0;-10.1096,1.0138,0;-9.8404,.1907,0;2.0856,-.7581,0;-1.0946,2.5732,0;4.3986,-3.4573,0;8.1269,-5.0991,0;-4.8189,.9224,0;-8.1454,-.1659,0;

Duplicates DB06598_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06598_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06598_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06598_p7.sdf

Formula	C₃₀H₃₆BrN₁₂O₅
MW	724.6
InChIKey	RXOVOXFAAGIKDQ-AUDBBYGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	17
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.33
logP	3.9455
PSA	241.11
MR	185.281
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.19307
PM7_Total_Energy_ev	-8096.70679
PM7_Electronic_Energy_ev	-77875.69912
PM7_Dipole_Debye	49.34688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-3.753
PM7_COSMO_Area_square_ang	686.77
PM7_COSMO_Volue_cubic_ang	785.58
PM7_Electron_Affinity_ev	3.753
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	5.66
PM7_Global_Hardness_ev	2.83
PM7_Global_Softness_ev	0.35335689045936397
PM7_Chemical_Potential_ev	-6.583
PM7_Electronigativity_ev	6.583
PM7_Back_Donation_Energy_ev	-0.7075
PM7_Electrophilicity_ev	7.656517491166078
OPENEYE_Name	2-[[4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]ethyl-(diaminomethylene)ammonium
SMILES	c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)NCC[NH+]=C(N)N)C)NC(=O)c3cc(cn3C)NC(=O)c4cc(cn4C)NC(=O)C(=C)Br
Canonical_SMILES	NC(=[NH]CCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C(=C)Br)N
InChI	1/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)/p+1/fC30H36BrN12O5/h34-39H,32-33H2/q+1
InChI_3D	1S/C30H36BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15,35H,1,6-7,32-33H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)
AuxInfo	1/1/N:17,27,28,25,26,30,29,3,4,1,2,8,7,6,5,22,12,11,10,9,15,16,13,14,23,21,20,18,19,24,48,36,37,42,31,41,39,40,38,34,35,32,33,47,46,45,43,44/E:(32,33)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d5;s2d6;s3d7;s4d8;d1;d2;d3;d4;;s13;s14;s16;s15;d17;s22;;;;;;;s29;d24s29;s5s13s25;s6s14s26;s7s15s27;s8s16s28;s24;s24;s9s19;s11s18;s10s20;s12s23;s21s30;d18;d19;d20;d21;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s36;s37;s37;s38;s39;s40;s41;s42;s31;/rC:;2.7672,-2.5307,0;-3.2265,1.9571,0;5.9935,-4.4882,0;1.3133,.9518,0;2.2666,-4.0734,0;-2.7259,3.4999,0;6.4978,-6.0297,0;1.0015,0,0;3.0759,-3.4834,0;-2.4172,2.5471,0;6.8043,-5.0762,0;-.3065,.9518,0;1.7673,-2.5325,0;-4.0348,2.5457,0;5.1866,-5.0787,0;9.117,-2.4972,0;-1.2577,1.2604,0;1.1805,-1.7228,0;4.2354,-4.7701,0;-4.9853,2.2347,0;8.911,-3.4757,0;7.9606,-3.7867,0;-8.787,.991,0;.4993,2.5426,0;.5023,-3.7894,0;-4.3208,4.3058,0;4.9049,-6.8396,0;-7.092,.6343,0;-6.1416,.9452,0;-8.0425,.3233,0;.5008,1.5426,0;1.4541,-3.4826,0;-3.7305,3.4987,0;5.4933,-6.031,0;-8.581,1.9695,0;-9.7374,.68,0;1.5883,-.8097,0;-1.466,2.2385,0;4.0271,-3.792,0;7.7547,-4.7652,0;-5.1912,1.2562,0;-2.0006,.591,0;.1858,-1.8261,0;3.4926,-5.4395,0;-5.7298,2.9024,0;7.2161,-3.1191,0;9.6555,-4.1434,0;-.2944,-.4041,0;3.0609,-2.126,0;-3.2263,1.4571,0;5.9925,-3.9882,0;1.789,1.1056,0;2.2669,-4.5734,0;-2.4321,3.9045,0;6.7926,-6.4336,0;9.5922,-2.3417,0;8.7447,-2.1634,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;-4.7244,4.0107,0;-3.9173,4.601,0;-4.616,4.7094,0;4.5006,-6.5454,0;5.3092,-7.1337,0;4.6107,-7.2439,0;-6.9366,.1591,0;-7.2475,1.1095,0;-6.2971,1.4204,0;-5.9861,.47,0;-8.1058,2.125,0;-8.9533,2.3033,0;-10.1096,1.0138,0;-9.8404,.1907,0;2.0856,-.7581,0;-1.0946,2.5732,0;4.3986,-3.4573,0;8.1269,-5.0991,0;-4.8189,.9224,0;-8.1454,-.1659,0;
Duplicates	DB06598_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06598_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06598_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06598_p7.sdf