CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198700_s0 (2541623)

Formula C₃₀H₃₇NO₁₃

MW 619.62

InChIKey OJFBPLNPNNPHBU-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.28

logP 0.3659

PSA 199.54

MR 152.716

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.58597

PM7_Total_Energy_ev -8207.28563

PM7_Electronic_Energy_ev -89078.7809

PM7_Dipole_Debye 7.44583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 517.61

PM7_COSMO_Volue_cubic_ang 731.02

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.9558672037740474

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl 4-oxo-4-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]butanoate

SMILES c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CCC(=O)OCC4C(C(C(C(O4)O)O)O)O)OC

Canonical_SMILES COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)CCC(=O)OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H37NO13/c1-39-19-8-6-15-16(12-18(19)32)17(7-5-14-11-20(40-2)28(41-3)29(42-4)24(14)15)31-22(33)9-10-23(34)43-13-21-25(35)26(36)27(37)30(38)44-21/h6,8,11-12,17,21,25-27,30,35-38H,5,7,9-10,13H2,1-4H3,(H,31,33)/f/h31H

InChI_3D 1S/C30H37NO13/c1-39-19-8-6-15-16(12-18(19)32)17(7-5-14-11-20(40-2)28(41-3)29(42-4)24(14)15)31-22(33)9-10-23(34)43-13-21-25(35)26(36)27(37)30(38)44-21/h6,8,11-12,17,21,25-27,30,35-38H,5,7,9-10,13H2,1-4H3,(H,31,33)/t17-,21+,25+,26-,27-,30+/m0/s1

AuxInfo 1/1/N:27,24,26,25,16,7,17,8,28,29,1,9,30,3,10,11,18,13,12,4,22,14,15,2,20,19,21,6,5,23,31,32,33,34,37,36,38,39,43,40,42,41,44,35/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15s28;s22;s14s18;d13;d14;d15;s22s23;s19;s20;s21;s23;s4s24;s5s25;s6s26;s12s27;s15s30;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s37;s38;s39;/rC:-3.52,11.4663,0;-5.2164,11.1165,0;-4.2672,10.8017,0;-3.722,12.4457,0;-5.4184,12.0959,0;-4.6712,12.7605,0;-6.7729,11.266,0;-7.7646,11.1378,0;-6.9878,9.0294,0;-6.0543,10.5706,0;-6.1499,9.5752,0;-8.2827,10.2825,0;-7.937,9.3441,0;-3.8408,7.0679,0;-2.8037,4.2529,0;-3.9215,9.8634,0;-4.4396,9.008,0;-5.4313,8.8798,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0257,12.7956,0;-7.2814,13.6261,0;-4.126,14.4045,0;-9.693,11.288,0;-3.4951,6.1296,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-4.8263,7.2377,0;-8.6324,8.6255,0;-3.2011,7.8365,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-2.9749,13.1104,0;-7.0794,12.6467,0;-4.8732,13.7399,0;-9.2781,10.3781,0;-1.8182,4.0831,0;-3.0455,11.309,0;-6.6155,11.7406,0;-8.0375,11.5567,0;-6.9237,8.5335,0;-3.5622,9.5157,0;-3.5026,10.1363,0;-4.4874,8.5103,0;-3.965,8.8507,0;-5.8503,8.6069,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.1831,12.321,0;-1.8683,13.2702,0;-1.5511,12.6382,0;-6.7917,13.7271,0;-7.7711,13.5251,0;-7.3824,14.1158,0;-3.7937,14.0309,0;-4.4584,14.7781,0;-3.7525,14.7368,0;-9.238,11.4954,0;-10.1479,11.0806,0;-9.9004,11.7429,0;-3.026,6.3024,0;-3.9643,5.9567,0;-3.6186,5.0184,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.1462,6.8534,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates CHEMBL5198700_s0;CHEMBL5203079_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198700_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198700_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198700_s0.sdf

Formula	C₃₀H₃₇NO₁₃
MW	619.62
InChIKey	OJFBPLNPNNPHBU-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.28
logP	0.3659
PSA	199.54
MR	152.716
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.58597
PM7_Total_Energy_ev	-8207.28563
PM7_Electronic_Energy_ev	-89078.7809
PM7_Dipole_Debye	7.44583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	517.61
PM7_COSMO_Volue_cubic_ang	731.02
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.9558672037740474
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl 4-oxo-4-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]butanoate
SMILES	c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CCC(=O)OCC4C(C(C(C(O4)O)O)O)O)OC
Canonical_SMILES	COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)CCC(=O)OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H37NO13/c1-39-19-8-6-15-16(12-18(19)32)17(7-5-14-11-20(40-2)28(41-3)29(42-4)24(14)15)31-22(33)9-10-23(34)43-13-21-25(35)26(36)27(37)30(38)44-21/h6,8,11-12,17,21,25-27,30,35-38H,5,7,9-10,13H2,1-4H3,(H,31,33)/f/h31H
InChI_3D	1S/C30H37NO13/c1-39-19-8-6-15-16(12-18(19)32)17(7-5-14-11-20(40-2)28(41-3)29(42-4)24(14)15)31-22(33)9-10-23(34)43-13-21-25(35)26(36)27(37)30(38)44-21/h6,8,11-12,17,21,25-27,30,35-38H,5,7,9-10,13H2,1-4H3,(H,31,33)/t17-,21+,25+,26-,27-,30+/m0/s1
AuxInfo	1/1/N:27,24,26,25,16,7,17,8,28,29,1,9,30,3,10,11,18,13,12,4,22,14,15,2,20,19,21,6,5,23,31,32,33,34,37,36,38,39,43,40,42,41,44,35/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15s28;s22;s14s18;d13;d14;d15;s22s23;s19;s20;s21;s23;s4s24;s5s25;s6s26;s12s27;s15s30;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s37;s38;s39;/rC:-3.52,11.4663,0;-5.2164,11.1165,0;-4.2672,10.8017,0;-3.722,12.4457,0;-5.4184,12.0959,0;-4.6712,12.7605,0;-6.7729,11.266,0;-7.7646,11.1378,0;-6.9878,9.0294,0;-6.0543,10.5706,0;-6.1499,9.5752,0;-8.2827,10.2825,0;-7.937,9.3441,0;-3.8408,7.0679,0;-2.8037,4.2529,0;-3.9215,9.8634,0;-4.4396,9.008,0;-5.4313,8.8798,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0257,12.7956,0;-7.2814,13.6261,0;-4.126,14.4045,0;-9.693,11.288,0;-3.4951,6.1296,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-4.8263,7.2377,0;-8.6324,8.6255,0;-3.2011,7.8365,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-2.9749,13.1104,0;-7.0794,12.6467,0;-4.8732,13.7399,0;-9.2781,10.3781,0;-1.8182,4.0831,0;-3.0455,11.309,0;-6.6155,11.7406,0;-8.0375,11.5567,0;-6.9237,8.5335,0;-3.5622,9.5157,0;-3.5026,10.1363,0;-4.4874,8.5103,0;-3.965,8.8507,0;-5.8503,8.6069,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.1831,12.321,0;-1.8683,13.2702,0;-1.5511,12.6382,0;-6.7917,13.7271,0;-7.7711,13.5251,0;-7.3824,14.1158,0;-3.7937,14.0309,0;-4.4584,14.7781,0;-3.7525,14.7368,0;-9.238,11.4954,0;-10.1479,11.0806,0;-9.9004,11.7429,0;-3.026,6.3024,0;-3.9643,5.9567,0;-3.6186,5.0184,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.1462,6.8534,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	CHEMBL5198700_s0;CHEMBL5203079_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198700_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198700_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198700_s0.sdf