CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01601 (1828)

Formula C₃₇H₄₈N₄O₅

MW 628.81

InChIKey KJHKTHWMRKYKJE-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.84

logP 5.3766

PSA 120

MR 187.92

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.63716

PM7_Total_Energy_ev -7415.25265

PM7_Electronic_Energy_ev -88511.7863

PM7_Dipole_Debye 2.80389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 592.58

PM7_COSMO_Volue_cubic_ang 804.91

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 9.325

PM7_Global_Hardness_ev 4.6625

PM7_Global_Softness_ev 0.21447721179624665

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.165625

PM7_Electrophilicity_ev 2.1288450670241286

OPENEYE_Name (2~{S})-~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

SMILES c1ccc(cc1)CC(CC(C(Cc2ccccc2)NC(=O)COc3c(cccc3C)C)O)NC(=O)C(C(C)C)N4C(=O)NCCC4

Canonical_SMILES O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C

InChI 1/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/f/h38-40H

InChI_3D 1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1

AuxInfo 1/1/N:27,28,25,26,1,2,3,4,5,6,7,22,12,13,8,9,10,11,23,24,29,30,32,31,34,16,17,14,15,35,36,37,20,33,18,21,19,38,41,40,39,45,43,44,42,46/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)(26,27)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;s22;s22;s16;s17;;;s14;s15;s20;;s21;s27s28s33;s29s32;s30;s32s36;s19s23;s19s24s33;s20s36;s21s35;d19;d20;d21;s37;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s40;s41;s45;/rC:5.6219,4.9833,0;10.6689,-2.2855,0;4.6219,4.9876,0;6.1232,4.118,0;10.6731,-1.2855,0;9.8036,-2.7868,0;11.9637,3.182,0;4.1181,4.1177,0;5.6194,3.2482,0;9.8033,-.7817,0;8.9337,-2.283,0;11.465,2.3152,0;11.4674,4.0502,0;4.6143,3.2436,0;8.9292,-1.2779,0;10.4598,2.3166,0;10.4622,4.0516,0;9.9533,3.1848,0;1.7348,1.0051,0;7.2009,1.4565,0;3.1013,.3641,0;;0,1.0051,0;.8674,-.4976,0;9.9612,1.4498,0;9.966,4.9198,0;2.9643,-1.8677,0;4.3308,-1.5036,0;3.7372,1.7293,0;8.0639,-.7767,0;7.7021,2.3219,0;5.4679,.7269,0;2.6001,-.5012,0;3.4655,-1.0024,0;4.6025,1.2281,0;7.1985,-.2755,0;6.3332,.2257,0;.8674,1.5126,0;1.7348,0,0;7.6997,.5898,0;4.1013,.3628,0;2.6023,1.5026,0;6.2009,1.4579,0;2.6025,1.2309,0;5.832,-.6396,0;8.2033,3.1872,0;5.8725,5.4159,0;11.1015,-2.5361,0;4.3731,5.4213,0;6.6232,4.118,0;11.1069,-1.0367,0;9.8036,-3.2868,0;12.4637,3.1813,0;3.6181,4.1199,0;5.8701,2.8155,0;9.8055,-.2817,0;8.5011,-2.5337,0;11.715,1.8822,0;11.7186,4.4825,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;9.5278,1.6991,0;10.3946,1.2005,0;9.7119,1.0164,0;9.5319,4.6717,0;10.4001,5.1679,0;9.7178,5.3539,0;2.5316,-1.6171,0;3.3969,-2.1183,0;2.7137,-2.3004,0;4.0802,-1.9363,0;4.5814,-1.0709,0;4.7635,-1.7542,0;3.4866,1.2966,0;3.3045,1.9799,0;8.3145,-.344,0;7.8133,-1.2094,0;7.2695,2.5725,0;8.1348,2.0713,0;5.2173,.2942,0;5.7185,1.1596,0;2.3495,-.9339,0;3.7161,-.5697,0;4.8531,1.6608,0;6.9479,-.7082,0;6.5838,.6584,0;.8674,2.0126,0;8.1997,.5891,0;4.3507,-.0706,0;6.0814,-1.073,0;

Duplicates DB01601

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01601.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01601.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01601.sdf

Formula	C₃₇H₄₈N₄O₅
MW	628.81
InChIKey	KJHKTHWMRKYKJE-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.84
logP	5.3766
PSA	120
MR	187.92
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.63716
PM7_Total_Energy_ev	-7415.25265
PM7_Electronic_Energy_ev	-88511.7863
PM7_Dipole_Debye	2.80389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	592.58
PM7_COSMO_Volue_cubic_ang	804.91
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	9.325
PM7_Global_Hardness_ev	4.6625
PM7_Global_Softness_ev	0.21447721179624665
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.165625
PM7_Electrophilicity_ev	2.1288450670241286
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide
SMILES	c1ccc(cc1)CC(CC(C(Cc2ccccc2)NC(=O)COc3c(cccc3C)C)O)NC(=O)C(C(C)C)N4C(=O)NCCC4
Canonical_SMILES	O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C
InChI	1/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/f/h38-40H
InChI_3D	1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
AuxInfo	1/1/N:27,28,25,26,1,2,3,4,5,6,7,22,12,13,8,9,10,11,23,24,29,30,32,31,34,16,17,14,15,35,36,37,20,33,18,21,19,38,41,40,39,45,43,44,42,46/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)(26,27)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;s22;s22;s16;s17;;;s14;s15;s20;;s21;s27s28s33;s29s32;s30;s32s36;s19s23;s19s24s33;s20s36;s21s35;d19;d20;d21;s37;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s40;s41;s45;/rC:5.6219,4.9833,0;10.6689,-2.2855,0;4.6219,4.9876,0;6.1232,4.118,0;10.6731,-1.2855,0;9.8036,-2.7868,0;11.9637,3.182,0;4.1181,4.1177,0;5.6194,3.2482,0;9.8033,-.7817,0;8.9337,-2.283,0;11.465,2.3152,0;11.4674,4.0502,0;4.6143,3.2436,0;8.9292,-1.2779,0;10.4598,2.3166,0;10.4622,4.0516,0;9.9533,3.1848,0;1.7348,1.0051,0;7.2009,1.4565,0;3.1013,.3641,0;;0,1.0051,0;.8674,-.4976,0;9.9612,1.4498,0;9.966,4.9198,0;2.9643,-1.8677,0;4.3308,-1.5036,0;3.7372,1.7293,0;8.0639,-.7767,0;7.7021,2.3219,0;5.4679,.7269,0;2.6001,-.5012,0;3.4655,-1.0024,0;4.6025,1.2281,0;7.1985,-.2755,0;6.3332,.2257,0;.8674,1.5126,0;1.7348,0,0;7.6997,.5898,0;4.1013,.3628,0;2.6023,1.5026,0;6.2009,1.4579,0;2.6025,1.2309,0;5.832,-.6396,0;8.2033,3.1872,0;5.8725,5.4159,0;11.1015,-2.5361,0;4.3731,5.4213,0;6.6232,4.118,0;11.1069,-1.0367,0;9.8036,-3.2868,0;12.4637,3.1813,0;3.6181,4.1199,0;5.8701,2.8155,0;9.8055,-.2817,0;8.5011,-2.5337,0;11.715,1.8822,0;11.7186,4.4825,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;9.5278,1.6991,0;10.3946,1.2005,0;9.7119,1.0164,0;9.5319,4.6717,0;10.4001,5.1679,0;9.7178,5.3539,0;2.5316,-1.6171,0;3.3969,-2.1183,0;2.7137,-2.3004,0;4.0802,-1.9363,0;4.5814,-1.0709,0;4.7635,-1.7542,0;3.4866,1.2966,0;3.3045,1.9799,0;8.3145,-.344,0;7.8133,-1.2094,0;7.2695,2.5725,0;8.1348,2.0713,0;5.2173,.2942,0;5.7185,1.1596,0;2.3495,-.9339,0;3.7161,-.5697,0;4.8531,1.6608,0;6.9479,-.7082,0;6.5838,.6584,0;.8674,2.0126,0;8.1997,.5891,0;4.3507,-.0706,0;6.0814,-1.073,0;
Duplicates	DB01601
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01601.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01601.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01601.sdf