CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13345_p7 (11084)

Formula C₃₅H₄₂N₅O₅

MW 612.75

InChIKey DEQITUUQPICUMR-FFNUPEAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 8

Number_Bonds 94

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

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 2.58

logP 3.136

PSA 119.41

MR 180.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.59044

PM7_Total_Energy_ev -7267.80412

PM7_Electronic_Energy_ev -82934.38653

PM7_Dipole_Debye 19.50819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.841

PM7_LUMO_Energy_ev -3.44

PM7_COSMO_Area_square_ang 569.66

PM7_COSMO_Volue_cubic_ang 729.57

PM7_Electron_Affinity_ev 3.44

PM7_Ionization_Energy_ev 10.841

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -7.1405

PM7_Electronigativity_ev 7.1405

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 6.889169064991218

OPENEYE_Name (6~{a}~{R},7~{R},9~{R},10~{a}~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-7-benzyl-2-hydroxy-4-isopropyl-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 c1ccc(cc1)CC2C(=O)N3CCCC3C4(N2C(=O)C(O4)(C(C)C)NC(=O)C5CC6c7cccc8c7c(c[nH]8)CC6[NH+](C5)C)O

Canonical_SMILES O=C([C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C

InChI 1/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/p+1/fC35H42N5O5/h37-38H/q+1

InChI_3D 1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/p+1/t23-,25-,27-,28+,29+,34-,35+/m1/s1

AuxInfo 1/1/N:31,32,33,1,2,3,4,19,6,7,5,8,20,22,34,21,18,9,23,35,13,12,26,11,24,14,27,25,28,10,17,15,16,29,30,36,40,39,37,38,43,41,42,45,44/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d10;d9s10;d6s7;d8s10;;;;s12;;s19;;s19;;s11s21;s15;s17s21s23;s18s24;s20;s16;s28;;;;s13s25;s29s31s32;s9s14;s15s22s28;s16s25s30;s23s27s33;s17s29;d15;d16;d17;s29s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s40;s45;s39;/rC:-8.2743,2.9711,0;-7.966,3.9224,0;-7.609,2.2246,0;3.5704,3.0733,0;2.6713,2.5714,0;-6.9823,4.1293,0;-6.6253,2.4314,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;-6.307,3.3848,0;4.4381,1.5218,0;-5.3338,5.579,0;-3.0927,4.0394,0;-.605,2.6694,0;2.66,-.5097,0;-4.4065,8.035,0;-3.571,7.4703,0;.8866,1.5462,0;-5.2016,7.4147,0;;1.7733,1.0273,0;-4.8002,4.7235,0;0,1.0273,0;1.7746,0,0;-3.8498,6.5014,0;-2.1955,4.4812,0;-3.3244,5.6407,0;-.7451,5.8808,0;.4701,5.1573,0;-.2373,-1.8498,0;-4.5944,3.7449,0;-.4992,4.9115,0;5.3118,1.0353,0;-4.8576,6.467,0;-3.7903,4.7559,0;.8866,-.5084,0;-1.5905,2.8391,0;-6.3333,5.5463,0;-3.2625,3.0539,0;.0347,3.438,0;-2.3388,5.471,0;-2.7625,6.4679,0;-8.7636,2.8682,0;-8.3003,4.2943,0;-7.7652,1.7496,0;3.5771,3.5733,0;2.2411,2.8262,0;-6.8282,4.6049,0;-6.2927,2.0581,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.7536,8.3949,0;-4.0848,8.4177,0;-3.3359,7.9116,0;-3.1076,7.2826,0;.5644,1.9286,0;1.2087,1.9286,0;-5.6511,7.1959,0;-5.4662,7.839,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-5.2641,4.5369,0;-.4922,.9395,0;1.3419,.2505,0;-4.087,6.0612,0;-1.2297,5.7579,0;-.2604,6.0037,0;-.868,6.3654,0;.3471,5.642,0;.593,4.6727,0;.9547,5.2803,0;-.6205,-1.5287,0;-.5584,-2.2331,0;.146,-2.1709,0;-4.1051,3.8478,0;-4.4915,3.2556,0;-.3763,4.4268,0;5.7419,1.2903,0;-1.9104,2.4549,0;-2.2638,6.4314,0;1.2074,-.8919,0;

Duplicates DB13345_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13345_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13345_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13345_p7.sdf

Formula	C₃₅H₄₂N₅O₅
MW	612.75
InChIKey	DEQITUUQPICUMR-FFNUPEAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	8
Number_Bonds	94
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
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	2.58
logP	3.136
PSA	119.41
MR	180.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.59044
PM7_Total_Energy_ev	-7267.80412
PM7_Electronic_Energy_ev	-82934.38653
PM7_Dipole_Debye	19.50819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.841
PM7_LUMO_Energy_ev	-3.44
PM7_COSMO_Area_square_ang	569.66
PM7_COSMO_Volue_cubic_ang	729.57
PM7_Electron_Affinity_ev	3.44
PM7_Ionization_Energy_ev	10.841
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-7.1405
PM7_Electronigativity_ev	7.1405
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	6.889169064991218
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R},10~{a}~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-7-benzyl-2-hydroxy-4-isopropyl-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	c1ccc(cc1)CC2C(=O)N3CCCC3C4(N2C(=O)C(O4)(C(C)C)NC(=O)C5CC6c7cccc8c7c(c[nH]8)CC6[NH+](C5)C)O
Canonical_SMILES	O=C([C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C
InChI	1/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/p+1/fC35H42N5O5/h37-38H/q+1
InChI_3D	1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/p+1/t23-,25-,27-,28+,29+,34-,35+/m1/s1
AuxInfo	1/1/N:31,32,33,1,2,3,4,19,6,7,5,8,20,22,34,21,18,9,23,35,13,12,26,11,24,14,27,25,28,10,17,15,16,29,30,36,40,39,37,38,43,41,42,45,44/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d10;d9s10;d6s7;d8s10;;;;s12;;s19;;s19;;s11s21;s15;s17s21s23;s18s24;s20;s16;s28;;;;s13s25;s29s31s32;s9s14;s15s22s28;s16s25s30;s23s27s33;s17s29;d15;d16;d17;s29s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s40;s45;s39;/rC:-8.2743,2.9711,0;-7.966,3.9224,0;-7.609,2.2246,0;3.5704,3.0733,0;2.6713,2.5714,0;-6.9823,4.1293,0;-6.6253,2.4314,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;-6.307,3.3848,0;4.4381,1.5218,0;-5.3338,5.579,0;-3.0927,4.0394,0;-.605,2.6694,0;2.66,-.5097,0;-4.4065,8.035,0;-3.571,7.4703,0;.8866,1.5462,0;-5.2016,7.4147,0;;1.7733,1.0273,0;-4.8002,4.7235,0;0,1.0273,0;1.7746,0,0;-3.8498,6.5014,0;-2.1955,4.4812,0;-3.3244,5.6407,0;-.7451,5.8808,0;.4701,5.1573,0;-.2373,-1.8498,0;-4.5944,3.7449,0;-.4992,4.9115,0;5.3118,1.0353,0;-4.8576,6.467,0;-3.7903,4.7559,0;.8866,-.5084,0;-1.5905,2.8391,0;-6.3333,5.5463,0;-3.2625,3.0539,0;.0347,3.438,0;-2.3388,5.471,0;-2.7625,6.4679,0;-8.7636,2.8682,0;-8.3003,4.2943,0;-7.7652,1.7496,0;3.5771,3.5733,0;2.2411,2.8262,0;-6.8282,4.6049,0;-6.2927,2.0581,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.7536,8.3949,0;-4.0848,8.4177,0;-3.3359,7.9116,0;-3.1076,7.2826,0;.5644,1.9286,0;1.2087,1.9286,0;-5.6511,7.1959,0;-5.4662,7.839,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-5.2641,4.5369,0;-.4922,.9395,0;1.3419,.2505,0;-4.087,6.0612,0;-1.2297,5.7579,0;-.2604,6.0037,0;-.868,6.3654,0;.3471,5.642,0;.593,4.6727,0;.9547,5.2803,0;-.6205,-1.5287,0;-.5584,-2.2331,0;.146,-2.1709,0;-4.1051,3.8478,0;-4.4915,3.2556,0;-.3763,4.4268,0;5.7419,1.2903,0;-1.9104,2.4549,0;-2.2638,6.4314,0;1.2074,-.8919,0;
Duplicates	DB13345_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13345_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13345_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13345_p7.sdf