CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11275_p7 (9093)

Formula C₃₂H₄₄N₅O₅

MW 578.73

InChIKey SBFXHXZNBNFPHV-VKFMZSOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 2.9394

PSA 119.41

MR 170.535

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.12154

PM7_Total_Energy_ev -6926.9671

PM7_Electronic_Energy_ev -78830.73878

PM7_Dipole_Debye 17.47634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.163

PM7_LUMO_Energy_ev -3.427

PM7_COSMO_Area_square_ang 542.8

PM7_COSMO_Volue_cubic_ang 711.88

PM7_Electron_Affinity_ev 3.427

PM7_Ionization_Energy_ev 11.163

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -7.295

PM7_Electronigativity_ev 7.295

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 6.879139736297828

OPENEYE_Name (6~{a}~{R},7~{R},9~{R},10~{a}~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-4-isopropyl-7-[(1~{R})-1-methylpropyl]-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)C(C)CC)C(C)C

Canonical_SMILES CC[C@H]([C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C

InChI 1/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/p+1/fC32H44N5O5/h34-35H/q+1

InChI_3D 1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/p+1/t18-,20-,22-,24-,25+,27+,31-,32+/m1/s1

AuxInfo 1/1/N:25,27,28,26,29,30,1,13,2,3,14,16,15,12,4,17,32,31,7,20,6,18,8,21,22,5,19,11,9,10,23,24,33,37,36,34,35,40,38,39,42,41/E:(2,3)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;;;s7;;s13;;s13;;s6s15;s9;s11s15s17;s12s18;s14;s10;s22;;;;;;s25;s19s26s30;s23s27s28;s4s8;s9s16s22;s10s19s24;s17s21s29;s11s23;d9;d10;d11;s23s24;s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;s37;s42;s36;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;-5.1459,3.5949,0;-2.6851,2.4384,0;-.9845,.8517,0;2.66,-.5097,0;-6.7971,1.5541,0;-5.8877,1.1182,0;.8866,1.5462,0;-6.6634,2.5535,0;;1.7733,1.0273,0;-4.138,3.5665,0;0,1.0273,0;1.7746,0,0;-5.1923,1.8482,0;-2.6132,1.4409,0;-4.1841,1.8295,0;-3.8229,5.7802,0;-2.2409,4.1999,0;-3.0885,-.5178,0;-1.8503,-1.2012,0;-.2373,-1.8498,0;-3.5062,4.8317,0;-3.1895,3.8832,0;-2.1277,-.2404,0;5.3118,1.0353,0;-5.6717,2.7353,0;-3.6558,2.6785,0;.8866,-.5084,0;-1.6288,1.6165,0;-5.6225,4.474,0;-1.9203,3.0827,0;-1.3246,-.0887,0;-3.5398,1.0646,0;-4.6142,.9267,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-7.283,1.6718,0;-6.9649,1.0831,0;-6.1498,.6924,0;-5.4916,.813,0;.5644,1.9286,0;1.2087,1.9286,0;-6.7016,3.052,0;-7.1632,2.5676,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-4.2112,4.0611,0;-.1729,1.4965,0;1.3419,.2505,0;-4.9322,2.2752,0;-3.3486,5.9386,0;-4.2972,5.6219,0;-3.9813,6.2545,0;-2.0826,3.7257,0;-2.3993,4.6742,0;-1.7667,4.3583,0;-3.2272,-.0375,0;-2.9497,-.9982,0;-3.5688,-.6566,0;-2.3307,-1.3399,0;-1.3699,-1.0624,0;-1.7116,-1.6815,0;-.6205,-1.5287,0;-.5584,-2.2331,0;.146,-2.1709,0;-3.9804,4.6734,0;-3.0319,4.9901,0;-3.0311,3.4089,0;-1.6473,-.1017,0;5.7419,1.2903,0;-1.4587,2.0867,0;-4.3309,.5148,0;1.2074,-.8919,0;

Duplicates DB11275_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11275_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11275_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11275_p7.sdf

Formula	C₃₂H₄₄N₅O₅
MW	578.73
InChIKey	SBFXHXZNBNFPHV-VKFMZSOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	2.9394
PSA	119.41
MR	170.535
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.12154
PM7_Total_Energy_ev	-6926.9671
PM7_Electronic_Energy_ev	-78830.73878
PM7_Dipole_Debye	17.47634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.163
PM7_LUMO_Energy_ev	-3.427
PM7_COSMO_Area_square_ang	542.8
PM7_COSMO_Volue_cubic_ang	711.88
PM7_Electron_Affinity_ev	3.427
PM7_Ionization_Energy_ev	11.163
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-7.295
PM7_Electronigativity_ev	7.295
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	6.879139736297828
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R},10~{a}~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-4-isopropyl-7-[(1~{R})-1-methylpropyl]-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)C(C)CC)C(C)C
Canonical_SMILES	CC[C@H]([C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
InChI	1/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/p+1/fC32H44N5O5/h34-35H/q+1
InChI_3D	1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/p+1/t18-,20-,22-,24-,25+,27+,31-,32+/m1/s1
AuxInfo	1/1/N:25,27,28,26,29,30,1,13,2,3,14,16,15,12,4,17,32,31,7,20,6,18,8,21,22,5,19,11,9,10,23,24,33,37,36,34,35,40,38,39,42,41/E:(2,3)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;;;s7;;s13;;s13;;s6s15;s9;s11s15s17;s12s18;s14;s10;s22;;;;;;s25;s19s26s30;s23s27s28;s4s8;s9s16s22;s10s19s24;s17s21s29;s11s23;d9;d10;d11;s23s24;s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;s37;s42;s36;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;-5.1459,3.5949,0;-2.6851,2.4384,0;-.9845,.8517,0;2.66,-.5097,0;-6.7971,1.5541,0;-5.8877,1.1182,0;.8866,1.5462,0;-6.6634,2.5535,0;;1.7733,1.0273,0;-4.138,3.5665,0;0,1.0273,0;1.7746,0,0;-5.1923,1.8482,0;-2.6132,1.4409,0;-4.1841,1.8295,0;-3.8229,5.7802,0;-2.2409,4.1999,0;-3.0885,-.5178,0;-1.8503,-1.2012,0;-.2373,-1.8498,0;-3.5062,4.8317,0;-3.1895,3.8832,0;-2.1277,-.2404,0;5.3118,1.0353,0;-5.6717,2.7353,0;-3.6558,2.6785,0;.8866,-.5084,0;-1.6288,1.6165,0;-5.6225,4.474,0;-1.9203,3.0827,0;-1.3246,-.0887,0;-3.5398,1.0646,0;-4.6142,.9267,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-7.283,1.6718,0;-6.9649,1.0831,0;-6.1498,.6924,0;-5.4916,.813,0;.5644,1.9286,0;1.2087,1.9286,0;-6.7016,3.052,0;-7.1632,2.5676,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-4.2112,4.0611,0;-.1729,1.4965,0;1.3419,.2505,0;-4.9322,2.2752,0;-3.3486,5.9386,0;-4.2972,5.6219,0;-3.9813,6.2545,0;-2.0826,3.7257,0;-2.3993,4.6742,0;-1.7667,4.3583,0;-3.2272,-.0375,0;-2.9497,-.9982,0;-3.5688,-.6566,0;-2.3307,-1.3399,0;-1.3699,-1.0624,0;-1.7116,-1.6815,0;-.6205,-1.5287,0;-.5584,-2.2331,0;.146,-2.1709,0;-3.9804,4.6734,0;-3.0319,4.9901,0;-3.0311,3.4089,0;-1.6473,-.1017,0;5.7419,1.2903,0;-1.4587,2.0867,0;-4.3309,.5148,0;1.2074,-.8919,0;
Duplicates	DB11275_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11275_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11275_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11275_p7.sdf