CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42082 (13093)

Formula C₃₅H₃₈N₂O₅

MW 566.7

InChIKey XCVGQMUMMDXKCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.32

logP 3.9292

PSA 104.47

MR 170.001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.66177

PM7_Total_Energy_ev -6660.02336

PM7_Electronic_Energy_ev -74190.97156

PM7_Dipole_Debye 1.21519

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 528.7

PM7_COSMO_Volue_cubic_ang 709.15

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.2879902093180284

OPENEYE_Name (4~{R},5~{S},6~{S},7~{R})-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one

SMILES c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O

Canonical_SMILES OCc1ccc(cc1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc(cc1)CO)Cc1ccccc1)O

InChI 1/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2

InChI_3D 1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,30,31,32,33,34,35,19,20,21,22,23,24,28,29,26,27,25,36,37,41,42,39,40,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12;s13d14;s15d16;s17d18;;;s26;s26;s27;s19s28;s20s29;s21;s22;s23;s24;s25s28s32;s25s29s33;d25;s26;s27;s34;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s42;/rC:.2806,-3.8226,0;-5.1769,1.7358,0;-.2875,-2.9996,0;1.2778,-3.7479,0;-4.6846,2.6063,0;-4.6742,.8713,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.9836,.9284,0;4.6046,-.7647,0;-.3916,4.6945,0;1.3433,4.7021,0;5.9645,.7089,0;5.5856,-.9843,0;-.396,5.6997,0;1.3389,5.7073,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;.478,4.2008,0;6.2705,-.2486,0;.4692,6.2112,0;1.3964,1.7712,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;7.2463,-.467,0;.4648,7.2112,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-1.574,-.7649,0;-1.2505,-.001,0;8.2222,-.6854,0;.4605,8.2111,0;.065,-4.2737,0;-5.6769,1.7328,0;-.786,-3.0392,0;1.5601,-4.1606,0;-4.9379,3.0374,0;-4.9222,.4371,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.8335,1.4053,0;4.2656,-1.1322,0;-.8232,4.442,0;1.7771,4.4534,0;6.3019,1.0778,0;5.7336,-1.4619,0;-.8309,5.9465,0;1.7716,5.9579,0;.1125,-.4872,0;-1.0836,.9982,0;.8898,-.4863,0;-.5296,2.2515,0;2.1179,.0213,0;2.3534,-.6455,0;-2.1696,2.2539,0;-2.1636,1.2539,0;3.2236,-.079,0;3.442,.8968,0;.9824,3.203,0;-.0176,3.1986,0;7.3555,.0209,0;7.1371,-.9549,0;-.0352,7.209,0;.9648,7.2133,0;-1.6096,-1.2636,0;-1.7453,.0706,0;8.5607,-.3174,0;.0263,8.4592,0;

Duplicates ChEBI42082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42082.sdf

Formula	C₃₅H₃₈N₂O₅
MW	566.7
InChIKey	XCVGQMUMMDXKCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.32
logP	3.9292
PSA	104.47
MR	170.001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.66177
PM7_Total_Energy_ev	-6660.02336
PM7_Electronic_Energy_ev	-74190.97156
PM7_Dipole_Debye	1.21519
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	528.7
PM7_COSMO_Volue_cubic_ang	709.15
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.2879902093180284
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O
Canonical_SMILES	OCc1ccc(cc1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc(cc1)CO)Cc1ccccc1)O
InChI	1/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2
InChI_3D	1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,30,31,32,33,34,35,19,20,21,22,23,24,28,29,26,27,25,36,37,41,42,39,40,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12;s13d14;s15d16;s17d18;;;s26;s26;s27;s19s28;s20s29;s21;s22;s23;s24;s25s28s32;s25s29s33;d25;s26;s27;s34;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s42;/rC:.2806,-3.8226,0;-5.1769,1.7358,0;-.2875,-2.9996,0;1.2778,-3.7479,0;-4.6846,2.6063,0;-4.6742,.8713,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.9836,.9284,0;4.6046,-.7647,0;-.3916,4.6945,0;1.3433,4.7021,0;5.9645,.7089,0;5.5856,-.9843,0;-.396,5.6997,0;1.3389,5.7073,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;.478,4.2008,0;6.2705,-.2486,0;.4692,6.2112,0;1.3964,1.7712,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;7.2463,-.467,0;.4648,7.2112,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-1.574,-.7649,0;-1.2505,-.001,0;8.2222,-.6854,0;.4605,8.2111,0;.065,-4.2737,0;-5.6769,1.7328,0;-.786,-3.0392,0;1.5601,-4.1606,0;-4.9379,3.0374,0;-4.9222,.4371,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.8335,1.4053,0;4.2656,-1.1322,0;-.8232,4.442,0;1.7771,4.4534,0;6.3019,1.0778,0;5.7336,-1.4619,0;-.8309,5.9465,0;1.7716,5.9579,0;.1125,-.4872,0;-1.0836,.9982,0;.8898,-.4863,0;-.5296,2.2515,0;2.1179,.0213,0;2.3534,-.6455,0;-2.1696,2.2539,0;-2.1636,1.2539,0;3.2236,-.079,0;3.442,.8968,0;.9824,3.203,0;-.0176,3.1986,0;7.3555,.0209,0;7.1371,-.9549,0;-.0352,7.209,0;.9648,7.2133,0;-1.6096,-1.2636,0;-1.7453,.0706,0;8.5607,-.3174,0;.0263,8.4592,0;
Duplicates	ChEBI42082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42082.sdf