CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195491 (2538217)

Formula C₃₄H₄₆N₂O₄

MW 546.75

InChIKey FMDDSYOXPIFTFA-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.6

logP 7.286

PSA 60.03

MR 163.122

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.56517

PM7_Total_Energy_ev -6349.98604

PM7_Electronic_Energy_ev -73253.27638

PM7_Dipole_Debye 4.18597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 498.13

PM7_COSMO_Volue_cubic_ang 673.11

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.1601118012422362

OPENEYE_Name ~{N}-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]morpholine-4-carboxamide

SMILES c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCOCC7)C)C)C)C

Canonical_SMILES O=C(N1CCOCC1)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C

InChI 1/C34H46N2O4/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-39-26)8-10-33(5)27-20-31(3,35-29(37)36-15-17-38-18-16-36)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,27H,10-18,20-21H2,1-6H3,(H,35,37)/f/h35H

InChI_3D 1S/C34H46N2O4/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-39-26)8-10-33(5)27-20-31(3,35-29(37)36-15-17-38-18-16-36)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,27H,10-18,20-21H2,1-6H3,(H,35,37)/t27-,30-,31-,32-,33+,34-/m1/s1

AuxInfo 1/1/N:29,32,34,30,31,33,7,9,8,12,15,13,16,14,18,19,20,21,1,17,22,4,3,2,10,5,23,6,11,26,28,24,25,27,36,35,37,40,38,39/E:(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;;s18;s19;;s17;s8s10;s12s23;s13s15s23;s14s24s25;s16s17;s4;s24;s25;s26;s27;s28;s11s18s19;s11s28;d11;s5s22;s6s22;s20s21;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;/rC:-5.9074,-2.7056,0;-5.5653,-3.6453,0;-6.2081,-4.4113,0;-7.1929,-4.2377,0;-6.8922,-2.532,0;-7.535,-3.298,0;-5.8661,-5.351,0;-4.8813,-5.5247,0;-3.9378,-3.0529,0;-4.5805,-3.819,0;.8675,-1.4975,0;-2.9529,-3.2266,0;-1.9269,-6.0456,0;-2.9117,-5.872,0;-.2993,-5.4532,0;.3435,-4.6872,0;-.9833,-3.5739,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.3924,-1.9258,0;-1.6261,-4.3399,0;-4.2385,-4.7586,0;-2.6109,-4.1663,0;-1.2841,-5.2796,0;-3.2537,-4.9323,0;.0015,-3.7475,0;-7.8357,-5.0037,0;-3.5957,-3.9926,0;-2.2689,-5.1059,0;-.6413,-4.5135,0;-4.9771,-4.6284,0;1.7249,-3.4436,0;.8675,-.4975,0;.0015,-1.9975,0;1.7335,-1.9975,0;-7.4221,-1.6839,0;-8.4621,-2.9234,0;.8675,1.5129,0;-5.586,-2.3226,0;-6.1875,-5.7341,0;-4.7103,-5.9945,0;-4.1088,-2.5831,0;-2.4605,-3.1397,0;-2.9529,-2.7266,0;-2.0979,-6.5155,0;-1.4939,-6.2956,0;-3.4041,-5.9588,0;-2.9117,-6.372,0;-.4703,-5.9231,0;.1337,-5.7032,0;.6649,-5.0702,0;.7765,-4.4372,0;-.8123,-3.104,0;-1.4163,-3.3239,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-8.462,-1.4307,0;-8.8921,-1.9433,0;-2.1185,-4.2531,0;-8.2188,-4.6824,0;-7.4527,-5.3251,0;-8.1571,-5.3868,0;-3.2127,-4.314,0;-3.9788,-3.6712,0;-3.2743,-3.6096,0;-1.7991,-4.9349,0;-2.7388,-5.277,0;-2.0979,-5.5758,0;-.2583,-4.8349,0;-1.0243,-4.1922,0;-.3199,-4.1305,0;-4.8903,-4.136,0;-5.064,-5.1208,0;-5.4695,-4.5416,0;1.8117,-3.936,0;1.6381,-2.9512,0;2.2173,-3.3568,0;-.4315,-1.7475,0;

Duplicates CHEMBL5195491

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195491.sdf

Formula	C₃₄H₄₆N₂O₄
MW	546.75
InChIKey	FMDDSYOXPIFTFA-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.6
logP	7.286
PSA	60.03
MR	163.122
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.56517
PM7_Total_Energy_ev	-6349.98604
PM7_Electronic_Energy_ev	-73253.27638
PM7_Dipole_Debye	4.18597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	498.13
PM7_COSMO_Volue_cubic_ang	673.11
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.1601118012422362
OPENEYE_Name	~{N}-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]morpholine-4-carboxamide
SMILES	c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCOCC7)C)C)C)C
Canonical_SMILES	O=C(N1CCOCC1)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C
InChI	1/C34H46N2O4/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-39-26)8-10-33(5)27-20-31(3,35-29(37)36-15-17-38-18-16-36)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,27H,10-18,20-21H2,1-6H3,(H,35,37)/f/h35H
InChI_3D	1S/C34H46N2O4/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-39-26)8-10-33(5)27-20-31(3,35-29(37)36-15-17-38-18-16-36)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,27H,10-18,20-21H2,1-6H3,(H,35,37)/t27-,30-,31-,32-,33+,34-/m1/s1
AuxInfo	1/1/N:29,32,34,30,31,33,7,9,8,12,15,13,16,14,18,19,20,21,1,17,22,4,3,2,10,5,23,6,11,26,28,24,25,27,36,35,37,40,38,39/E:(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;;s18;s19;;s17;s8s10;s12s23;s13s15s23;s14s24s25;s16s17;s4;s24;s25;s26;s27;s28;s11s18s19;s11s28;d11;s5s22;s6s22;s20s21;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;/rC:-5.9074,-2.7056,0;-5.5653,-3.6453,0;-6.2081,-4.4113,0;-7.1929,-4.2377,0;-6.8922,-2.532,0;-7.535,-3.298,0;-5.8661,-5.351,0;-4.8813,-5.5247,0;-3.9378,-3.0529,0;-4.5805,-3.819,0;.8675,-1.4975,0;-2.9529,-3.2266,0;-1.9269,-6.0456,0;-2.9117,-5.872,0;-.2993,-5.4532,0;.3435,-4.6872,0;-.9833,-3.5739,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.3924,-1.9258,0;-1.6261,-4.3399,0;-4.2385,-4.7586,0;-2.6109,-4.1663,0;-1.2841,-5.2796,0;-3.2537,-4.9323,0;.0015,-3.7475,0;-7.8357,-5.0037,0;-3.5957,-3.9926,0;-2.2689,-5.1059,0;-.6413,-4.5135,0;-4.9771,-4.6284,0;1.7249,-3.4436,0;.8675,-.4975,0;.0015,-1.9975,0;1.7335,-1.9975,0;-7.4221,-1.6839,0;-8.4621,-2.9234,0;.8675,1.5129,0;-5.586,-2.3226,0;-6.1875,-5.7341,0;-4.7103,-5.9945,0;-4.1088,-2.5831,0;-2.4605,-3.1397,0;-2.9529,-2.7266,0;-2.0979,-6.5155,0;-1.4939,-6.2956,0;-3.4041,-5.9588,0;-2.9117,-6.372,0;-.4703,-5.9231,0;.1337,-5.7032,0;.6649,-5.0702,0;.7765,-4.4372,0;-.8123,-3.104,0;-1.4163,-3.3239,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-8.462,-1.4307,0;-8.8921,-1.9433,0;-2.1185,-4.2531,0;-8.2188,-4.6824,0;-7.4527,-5.3251,0;-8.1571,-5.3868,0;-3.2127,-4.314,0;-3.9788,-3.6712,0;-3.2743,-3.6096,0;-1.7991,-4.9349,0;-2.7388,-5.277,0;-2.0979,-5.5758,0;-.2583,-4.8349,0;-1.0243,-4.1922,0;-.3199,-4.1305,0;-4.8903,-4.136,0;-5.064,-5.1208,0;-5.4695,-4.5416,0;1.8117,-3.936,0;1.6381,-2.9512,0;2.2173,-3.3568,0;-.4315,-1.7475,0;
Duplicates	CHEMBL5195491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195491.sdf