CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103013 (3121)

Formula C₃₉H₄₆N₂O₅

MW 622.8

InChIKey BOCXRPAGFDSAFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 5.17

logP 5.3994

PSA 104.47

MR 188.995

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.74448

PM7_Total_Energy_ev -7260.51756

PM7_Electronic_Energy_ev -86593.84494

PM7_Dipole_Debye 1.65559

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 579.25

PM7_COSMO_Volue_cubic_ang 802.75

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 2.222536152644499

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

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

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1ccc(cc1)C(O)(C)C)Cc1ccc(cc1)C(O)(C)C

InChI 1/C39H46N2O5/c1-38(2,45)31-19-15-29(16-20-31)25-40-33(23-27-11-7-5-8-12-27)35(42)36(43)34(24-28-13-9-6-10-14-28)41(37(40)44)26-30-17-21-32(22-18-30)39(3,4)46/h5-22,33-36,42-43,45-46H,23-26H2,1-4H3

InChI_3D 1S/C39H46N2O5/c1-38(2,45)31-19-15-29(16-20-31)25-40-33(23-27-11-7-5-8-12-27)35(42)36(43)34(24-28-13-9-6-10-14-28)41(37(40)44)26-30-17-21-32(22-18-30)39(3,4)46/h5-22,33-36,42-43,45-46H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1

AuxInfo 1/0/N:30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,34,35,36,37,19,20,21,22,23,24,28,29,26,27,25,38,39,40,41,43,44,42,45,46/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)(35,36)(38,39)(40,41)(42,43)(45,46)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s30s31;s24s32s33;s25s28s36;s25s29s37;d25;s26;s27;s38;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;s45;s46;/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;8.1966,.3451,0;7.7598,-1.6066,0;1.4615,7.9655,0;-.5384,7.9568,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;7.9782,-.6308,0;.4615,7.9611,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-1.574,-.7649,0;-1.2505,-.001,0;8.9541,-.8492,0;.4572,8.9611,0;.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;7.7087,.4543,0;8.6846,.2359,0;8.3058,.833,0;8.2478,-1.7158,0;7.2719,-1.4974,0;7.6506,-2.0946,0;1.4637,7.4655,0;1.4593,8.4655,0;1.9615,7.9677,0;-.5406,8.4568,0;-.5363,7.4568,0;-1.0384,7.9546,0;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;-1.6096,-1.2636,0;-1.7453,.0706,0;9.2926,-.4812,0;.8891,9.213,0;

Duplicates CHEMBL103013

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103013.sdf

Formula	C₃₉H₄₆N₂O₅
MW	622.8
InChIKey	BOCXRPAGFDSAFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	5.17
logP	5.3994
PSA	104.47
MR	188.995
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.74448
PM7_Total_Energy_ev	-7260.51756
PM7_Electronic_Energy_ev	-86593.84494
PM7_Dipole_Debye	1.65559
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	579.25
PM7_COSMO_Volue_cubic_ang	802.75
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	2.222536152644499
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(1-hydroxy-1-methyl-ethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)C(C)(C)O)Cc4ccc(cc4)C(C)(C)O)Cc5ccccc5)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1ccc(cc1)C(O)(C)C)Cc1ccc(cc1)C(O)(C)C
InChI	1/C39H46N2O5/c1-38(2,45)31-19-15-29(16-20-31)25-40-33(23-27-11-7-5-8-12-27)35(42)36(43)34(24-28-13-9-6-10-14-28)41(37(40)44)26-30-17-21-32(22-18-30)39(3,4)46/h5-22,33-36,42-43,45-46H,23-26H2,1-4H3
InChI_3D	1S/C39H46N2O5/c1-38(2,45)31-19-15-29(16-20-31)25-40-33(23-27-11-7-5-8-12-27)35(42)36(43)34(24-28-13-9-6-10-14-28)41(37(40)44)26-30-17-21-32(22-18-30)39(3,4)46/h5-22,33-36,42-43,45-46H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
AuxInfo	1/0/N:30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,34,35,36,37,19,20,21,22,23,24,28,29,26,27,25,38,39,40,41,43,44,42,45,46/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)(35,36)(38,39)(40,41)(42,43)(45,46)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s30s31;s24s32s33;s25s28s36;s25s29s37;d25;s26;s27;s38;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;s45;s46;/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;8.1966,.3451,0;7.7598,-1.6066,0;1.4615,7.9655,0;-.5384,7.9568,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;7.9782,-.6308,0;.4615,7.9611,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-1.574,-.7649,0;-1.2505,-.001,0;8.9541,-.8492,0;.4572,8.9611,0;.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;7.7087,.4543,0;8.6846,.2359,0;8.3058,.833,0;8.2478,-1.7158,0;7.2719,-1.4974,0;7.6506,-2.0946,0;1.4637,7.4655,0;1.4593,8.4655,0;1.9615,7.9677,0;-.5406,8.4568,0;-.5363,7.4568,0;-1.0384,7.9546,0;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;-1.6096,-1.2636,0;-1.7453,.0706,0;9.2926,-.4812,0;.8891,9.213,0;
Duplicates	CHEMBL103013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103013.sdf