CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13264_m1_p0_t0 (10993)

Formula C₂₉H₃₈N₄O₉

MW 586.64

InChIKey XATZHCXBMKRRDO-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.27

logP -0.7494

PSA 194.34

MR 156.631

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.96706

PM7_Total_Energy_ev -7476.73183

PM7_Electronic_Energy_ev -78986.80203

PM7_Dipole_Debye 5.90732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 536.04

PM7_COSMO_Volue_cubic_ang 678.45

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.3487392833662066

OPENEYE_Name (4~{S},4~{a}~{S},5~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12,12~{a}-pentahydroxy-~{N}-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-1,11-dioxo-4,4~{a},5,5~{a}-tetrahydrotetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2(C)O)N(C)C)O)C(=O)NCN5CCN(CC5)CCO)O)O

Canonical_SMILES OCCN1CCN(CC1)CNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O

InChI 1/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/f/h30H

InChI_3D 1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28+,29-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,3,15,16,17,18,27,28,14,29,5,19,21,6,4,9,8,20,7,10,11,12,13,22,23,32,33,30,31,42,37,34,38,39,35,36,40,41/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;;;;s15;s16;s9s14;s10;s14s20;s5s19;s11s12s21;s22;;;;s27;;s15s16s27;s17s18s29;s13s29;s20s25s26;d7;d12;d13;s6;s10;s11;s22;s23;s28;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s37;s38;s39;s40;s41;s42;/rC:2.6407,11.5248,0;1.7638,11.0326,0;3.5084,11.0165,0;2.6304,9.5176,0;1.7633,10.027,0;3.4992,10.016,0;2.6228,8.5176,0;.0014,5.0126,0;1.7527,8.019,0;-.8712,5.5181,0;1.7461,7.0165,0;.8734,5.5177,0;.0014,4.0126,0;.0068,8.0361,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8831,8.5287,0;-.8719,6.5285,0;.0022,7.026,0;.8887,9.5364,0;.8748,6.5207,0;.5562,10.4795,0;-2.4482,8.3527,0;-.8184,8.9388,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,3.5126,0;-1.4641,8.1752,0;3.4861,8.013,0;1.7394,5.0177,0;-.8647,3.5126,0;4.3622,9.5108,0;-1.7374,5.0184,0;2.6089,6.5109,0;-.0974,9.3705,0;.8786,7.5206,0;.8674,-3.4976,0;2.6453,12.0247,0;1.3324,11.2853,0;3.9433,11.2631,0;-.1599,8.5075,0;-.4862,7.9527,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3176,8.7761,0;-1.3644,6.4424,0;.0003,6.526,0;1.0278,10.6458,0;.0846,10.3133,0;.39,10.9511,0;-2.537,7.8606,0;-2.3595,8.8447,0;-2.9403,8.4414,0;-1.2002,9.2617,0;-.4366,8.6159,0;-.4955,9.3206,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,2.5126,0;1.3674,2.5126,0;1.3004,3.7626,0;4.3593,9.0108,0;-2.1703,5.2686,0;3.0435,6.7581,0;-.4158,9.756,0;1.3125,7.769,0;1.3004,-3.7476,0;

Duplicates DB13264_m1_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13264_m1_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13264_m1_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13264_m1_p0_t0.sdf

Formula	C₂₉H₃₈N₄O₉
MW	586.64
InChIKey	XATZHCXBMKRRDO-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.27
logP	-0.7494
PSA	194.34
MR	156.631
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.96706
PM7_Total_Energy_ev	-7476.73183
PM7_Electronic_Energy_ev	-78986.80203
PM7_Dipole_Debye	5.90732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	536.04
PM7_COSMO_Volue_cubic_ang	678.45
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.3487392833662066
OPENEYE_Name	(4~{S},4~{a}~{S},5~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12,12~{a}-pentahydroxy-~{N}-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-1,11-dioxo-4,4~{a},5,5~{a}-tetrahydrotetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2(C)O)N(C)C)O)C(=O)NCN5CCN(CC5)CCO)O)O
Canonical_SMILES	OCCN1CCN(CC1)CNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O
InChI	1/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/f/h30H
InChI_3D	1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28+,29-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,15,16,17,18,27,28,14,29,5,19,21,6,4,9,8,20,7,10,11,12,13,22,23,32,33,30,31,42,37,34,38,39,35,36,40,41/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;;;;s15;s16;s9s14;s10;s14s20;s5s19;s11s12s21;s22;;;;s27;;s15s16s27;s17s18s29;s13s29;s20s25s26;d7;d12;d13;s6;s10;s11;s22;s23;s28;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s37;s38;s39;s40;s41;s42;/rC:2.6407,11.5248,0;1.7638,11.0326,0;3.5084,11.0165,0;2.6304,9.5176,0;1.7633,10.027,0;3.4992,10.016,0;2.6228,8.5176,0;.0014,5.0126,0;1.7527,8.019,0;-.8712,5.5181,0;1.7461,7.0165,0;.8734,5.5177,0;.0014,4.0126,0;.0068,8.0361,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8831,8.5287,0;-.8719,6.5285,0;.0022,7.026,0;.8887,9.5364,0;.8748,6.5207,0;.5562,10.4795,0;-2.4482,8.3527,0;-.8184,8.9388,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,3.5126,0;-1.4641,8.1752,0;3.4861,8.013,0;1.7394,5.0177,0;-.8647,3.5126,0;4.3622,9.5108,0;-1.7374,5.0184,0;2.6089,6.5109,0;-.0974,9.3705,0;.8786,7.5206,0;.8674,-3.4976,0;2.6453,12.0247,0;1.3324,11.2853,0;3.9433,11.2631,0;-.1599,8.5075,0;-.4862,7.9527,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3176,8.7761,0;-1.3644,6.4424,0;.0003,6.526,0;1.0278,10.6458,0;.0846,10.3133,0;.39,10.9511,0;-2.537,7.8606,0;-2.3595,8.8447,0;-2.9403,8.4414,0;-1.2002,9.2617,0;-.4366,8.6159,0;-.4955,9.3206,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,2.5126,0;1.3674,2.5126,0;1.3004,3.7626,0;4.3593,9.0108,0;-2.1703,5.2686,0;3.0435,6.7581,0;-.4158,9.756,0;1.3125,7.769,0;1.3004,-3.7476,0;
Duplicates	DB13264_m1_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13264_m1_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13264_m1_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13264_m1_p0_t0.sdf