CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09272_p0 (8920)

Formula C₃₂H₃₅N₅O₅

MW 569.66

InChIKey QFNHIDANIVGXPE-SMSXJGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 5.5596

PSA 164.63

MR 159.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.14108

PM7_Total_Energy_ev -6810.90262

PM7_Electronic_Energy_ev -73588.25082

PM7_Dipole_Debye 2.34549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 500.43

PM7_COSMO_Volue_cubic_ang 694.67

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.9859459912348543

OPENEYE_Name 5-[[[(2~{S})-2-amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoyl]-[(1~{S})-1-(4-phenyl-1~{H}-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-benzoic acid

SMILES c1ccc(cc1)c2c[nH]c(n2)C(C)N(C(=O)C(Cc3c(cc(cc3C)C(=O)N)C)N)Cc4ccc(c(c4)C(=O)O)OC

Canonical_SMILES COc1ccc(cc1C(=O)O)CN([C@H](c1[nH]cc(n1)c1ccccc1)C)C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)N

InChI 1/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/f/h35,40H,34H2

InChI_3D 1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,11,30,16,17,31,15,12,13,18,14,32,20,19,22,21,24,23,36,35,34,33,37,38,40,39,41,42/E:(1,2)(6,7)(8,9)(12,13)(18,19)(40,41)/F:25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,11,30,16,17,31,15,12,13,18,14,32,20,19,22,21,24,23,36,35,34,33,37,38,40,41,39,42/E:(1,2)(6,7)(8,9)(12,13)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;d8s9;s10;s6d10;s8;d9;d16s17;s7d14;d11s12;;s13;s14;;s16;s17;;;s18;s15;s21s27;s24s29;s20d21;s11s21;s22;s32;s24s30s31;d22;d23;d24;s23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s35;s36;s36;s41;/rC:-1.4662,-3.385,0;-1.8744,-2.4721,0;-.4721,-3.4938,0;-1.2825,-1.6596,0;.1198,-2.6813,0;5.8532,-1.7837,0;6.8361,-1.994,0;5.1366,-5.182,0;3.4858,-5.716,0;6.2161,-.0871,0;;-.2824,-1.7601,0;4.4643,-5.9224,0;7.1991,-.2974,0;5.5482,-.8313,0;4.8272,-4.2256,0;3.1764,-4.7596,0;3.8456,-4.0096,0;7.5141,-1.2519,0;.3065,-.9519,0;1.6196,0,0;4.772,-6.8738,0;7.867,.4468,0;2.9223,-1.1552,0;5.4995,-3.4854,0;2.1979,-4.5533,0;2.9769,1.49,0;8.7997,-2.4126,0;3.5378,-3.0581,0;4.5703,-.6221,0;3.2847,.5386,0;3.2301,-2.1066,0;1.3079,-.9519,0;.8072,.5907,0;4.1019,-7.6161,0;2.2786,-2.4144,0;3.5924,-.4129,0;5.7499,-7.0831,0;7.5565,1.3974,0;1.9444,-.9459,0;8.8455,.2405,0;8.4919,-1.4611,0;-1.7606,-3.7891,0;-2.3717,-2.4199,0;-.27,-3.9511,0;-1.4866,-1.2032,0;.6169,-2.7357,0;5.5176,-2.1543,0;6.9886,-2.4702,0;5.6253,-5.2874,0;3.1513,-6.0876,0;6.0616,.3884,0;-.4756,.1543,0;5.8697,-3.8215,0;5.1294,-3.1492,0;5.8357,-3.1152,0;2.3011,-4.064,0;2.0948,-5.0425,0;1.7087,-4.4501,0;3.4526,1.6439,0;2.5012,1.3362,0;2.823,1.9658,0;8.324,-2.5665,0;8.9536,-2.8883,0;9.2754,-2.2587,0;4.0135,-2.9042,0;3.0621,-3.212,0;4.4657,-1.111,0;4.6749,-.1332,0;3.7604,.6924,0;3.7058,-1.9527,0;.8064,1.0907,0;3.613,-7.5115,0;4.2558,-8.0918,0;1.9075,-2.0793,0;2.174,-2.9033,0;9.1795,.6126,0;

Duplicates DB09272_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p0.sdf

Formula	C₃₂H₃₅N₅O₅
MW	569.66
InChIKey	QFNHIDANIVGXPE-SMSXJGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	5.5596
PSA	164.63
MR	159.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.14108
PM7_Total_Energy_ev	-6810.90262
PM7_Electronic_Energy_ev	-73588.25082
PM7_Dipole_Debye	2.34549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	500.43
PM7_COSMO_Volue_cubic_ang	694.67
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.9859459912348543
OPENEYE_Name	5-[[[(2~{S})-2-amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoyl]-[(1~{S})-1-(4-phenyl-1~{H}-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-benzoic acid
SMILES	c1ccc(cc1)c2c[nH]c(n2)C(C)N(C(=O)C(Cc3c(cc(cc3C)C(=O)N)C)N)Cc4ccc(c(c4)C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1C(=O)O)CN([C@H](c1[nH]cc(n1)c1ccccc1)C)C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)N
InChI	1/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/f/h35,40H,34H2
InChI_3D	1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,11,30,16,17,31,15,12,13,18,14,32,20,19,22,21,24,23,36,35,34,33,37,38,40,39,41,42/E:(1,2)(6,7)(8,9)(12,13)(18,19)(40,41)/F:25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,11,30,16,17,31,15,12,13,18,14,32,20,19,22,21,24,23,36,35,34,33,37,38,40,41,39,42/E:(1,2)(6,7)(8,9)(12,13)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;d8s9;s10;s6d10;s8;d9;d16s17;s7d14;d11s12;;s13;s14;;s16;s17;;;s18;s15;s21s27;s24s29;s20d21;s11s21;s22;s32;s24s30s31;d22;d23;d24;s23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s35;s36;s36;s41;/rC:-1.4662,-3.385,0;-1.8744,-2.4721,0;-.4721,-3.4938,0;-1.2825,-1.6596,0;.1198,-2.6813,0;5.8532,-1.7837,0;6.8361,-1.994,0;5.1366,-5.182,0;3.4858,-5.716,0;6.2161,-.0871,0;;-.2824,-1.7601,0;4.4643,-5.9224,0;7.1991,-.2974,0;5.5482,-.8313,0;4.8272,-4.2256,0;3.1764,-4.7596,0;3.8456,-4.0096,0;7.5141,-1.2519,0;.3065,-.9519,0;1.6196,0,0;4.772,-6.8738,0;7.867,.4468,0;2.9223,-1.1552,0;5.4995,-3.4854,0;2.1979,-4.5533,0;2.9769,1.49,0;8.7997,-2.4126,0;3.5378,-3.0581,0;4.5703,-.6221,0;3.2847,.5386,0;3.2301,-2.1066,0;1.3079,-.9519,0;.8072,.5907,0;4.1019,-7.6161,0;2.2786,-2.4144,0;3.5924,-.4129,0;5.7499,-7.0831,0;7.5565,1.3974,0;1.9444,-.9459,0;8.8455,.2405,0;8.4919,-1.4611,0;-1.7606,-3.7891,0;-2.3717,-2.4199,0;-.27,-3.9511,0;-1.4866,-1.2032,0;.6169,-2.7357,0;5.5176,-2.1543,0;6.9886,-2.4702,0;5.6253,-5.2874,0;3.1513,-6.0876,0;6.0616,.3884,0;-.4756,.1543,0;5.8697,-3.8215,0;5.1294,-3.1492,0;5.8357,-3.1152,0;2.3011,-4.064,0;2.0948,-5.0425,0;1.7087,-4.4501,0;3.4526,1.6439,0;2.5012,1.3362,0;2.823,1.9658,0;8.324,-2.5665,0;8.9536,-2.8883,0;9.2754,-2.2587,0;4.0135,-2.9042,0;3.0621,-3.212,0;4.4657,-1.111,0;4.6749,-.1332,0;3.7604,.6924,0;3.7058,-1.9527,0;.8064,1.0907,0;3.613,-7.5115,0;4.2558,-8.0918,0;1.9075,-2.0793,0;2.174,-2.9033,0;9.1795,.6126,0;
Duplicates	DB09272_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p0.sdf