CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05491 (5468)

Formula C₂₃H₃₅N₉O₈S

MW 597.65

InChIKey MMHDBUJXLOFTLC-IYIFGSJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 17

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -5.16

logP -1.9128

PSA 310.6

MR 146.696

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.14605

PM7_Total_Energy_ev -7515.56356

PM7_Electronic_Energy_ev -78162.60158

PM7_Dipole_Debye 6.32081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 518.84

PM7_COSMO_Volue_cubic_ang 696.57

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.5746600035018092

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]butanediamide

SMILES c1c([nH]cn1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CS)CO)NC(=O)C2CCCN2C(=O)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)Cc1[nH]cnc1

InChI 1/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/f/h27-31H,24-25H2

InChI_3D 1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1

AuxInfo 1/1/N:15,11,12,13,16,17,1,18,19,2,5,3,20,21,22,23,14,6,7,8,9,10,4,27,28,24,25,30,29,31,32,26,40,34,35,36,37,38,39,33,41/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;;;;s11;s11;s4s12;s5;s3;s6;;;s7s17;s8s16;s9s18;s10s19;s1d2;s2s3;s5s13s14;s6;s7;s4s21;s10s20;s8s22;s9s23;d4;d5;d6;d7;d8;d9;d10;s18;s19;s1;s2;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s27;s27;s28;s28;s29;s30;s31;s32;s40;s41;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.6431,1.851,0;-5.9779,1.7559,0;-.8991,10.4653,0;-2.4676,8.8716,0;-.6404,3.1629,0;.955,5.2735,0;-.3569,7.2763,0;-4.6446,3.9776,0;-3.9012,3.3065,0;-5.5099,3.4766,0;-4.3076,2.3911,0;-6.9554,1.9666,0;-1.2577,1.2606,0;-1.2078,9.5141,0;1.5975,4.0137,0;1.5454,6.659,0;-1.5164,8.563,0;-.949,2.2117,0;.6463,4.3224,0;.5942,6.9676,0;1.0014,0,0;.5007,1.5426,0;-5.3066,2.4971,0;.079,10.6736,0;-3.2105,8.2022,0;-1.9002,2.5204,0;-.5652,8.2543,0;.3377,3.3712,0;.2856,6.0164,0;-2.4348,.8729,0;-5.6716,.8039,0;-1.5685,11.2082,0;-2.6759,9.8497,0;-1.3098,3.9058,0;1.9331,5.4818,0;-1.0998,6.6068,0;2.5487,3.7051,0;2.4966,6.3503,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2729,4.312,0;-4.9386,4.382,0;-3.4682,3.0566,0;-3.6071,3.7109,0;-5.7129,3.9335,0;-5.9859,3.3234,0;-4.4117,1.9021,0;-6.8501,2.4554,0;-7.0608,1.4778,0;-7.4442,2.0719,0;-1.7333,1.4149,0;-1.412,.785,0;-1.6834,9.6685,0;-.7322,9.3598,0;1.7518,4.4893,0;1.4432,3.5381,0;1.6997,7.1345,0;1.3911,6.1834,0;-1.6707,8.0874,0;-.4734,2.0574,0;.1708,4.4767,0;.7486,7.4432,0;.4999,2.0426,0;.2333,11.1492,0;.4137,10.3022,0;-3.1063,7.7132,0;-3.6861,8.3565,0;-2.0043,3.0094,0;-.1938,8.589,0;.6724,2.9997,0;-.2035,5.9123,0;2.9201,4.0398,0;2.868,6.685,0;

Duplicates DB05491

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05491.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05491.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05491.sdf

Formula	C₂₃H₃₅N₉O₈S
MW	597.65
InChIKey	MMHDBUJXLOFTLC-IYIFGSJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	17
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-5.16
logP	-1.9128
PSA	310.6
MR	146.696
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.14605
PM7_Total_Energy_ev	-7515.56356
PM7_Electronic_Energy_ev	-78162.60158
PM7_Dipole_Debye	6.32081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	518.84
PM7_COSMO_Volue_cubic_ang	696.57
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.5746600035018092
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]butanediamide
SMILES	c1c([nH]cn1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CS)CO)NC(=O)C2CCCN2C(=O)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)Cc1[nH]cnc1
InChI	1/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/f/h27-31H,24-25H2
InChI_3D	1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1
AuxInfo	1/1/N:15,11,12,13,16,17,1,18,19,2,5,3,20,21,22,23,14,6,7,8,9,10,4,27,28,24,25,30,29,31,32,26,40,34,35,36,37,38,39,33,41/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;;;;s11;s11;s4s12;s5;s3;s6;;;s7s17;s8s16;s9s18;s10s19;s1d2;s2s3;s5s13s14;s6;s7;s4s21;s10s20;s8s22;s9s23;d4;d5;d6;d7;d8;d9;d10;s18;s19;s1;s2;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s27;s27;s28;s28;s29;s30;s31;s32;s40;s41;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.6431,1.851,0;-5.9779,1.7559,0;-.8991,10.4653,0;-2.4676,8.8716,0;-.6404,3.1629,0;.955,5.2735,0;-.3569,7.2763,0;-4.6446,3.9776,0;-3.9012,3.3065,0;-5.5099,3.4766,0;-4.3076,2.3911,0;-6.9554,1.9666,0;-1.2577,1.2606,0;-1.2078,9.5141,0;1.5975,4.0137,0;1.5454,6.659,0;-1.5164,8.563,0;-.949,2.2117,0;.6463,4.3224,0;.5942,6.9676,0;1.0014,0,0;.5007,1.5426,0;-5.3066,2.4971,0;.079,10.6736,0;-3.2105,8.2022,0;-1.9002,2.5204,0;-.5652,8.2543,0;.3377,3.3712,0;.2856,6.0164,0;-2.4348,.8729,0;-5.6716,.8039,0;-1.5685,11.2082,0;-2.6759,9.8497,0;-1.3098,3.9058,0;1.9331,5.4818,0;-1.0998,6.6068,0;2.5487,3.7051,0;2.4966,6.3503,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2729,4.312,0;-4.9386,4.382,0;-3.4682,3.0566,0;-3.6071,3.7109,0;-5.7129,3.9335,0;-5.9859,3.3234,0;-4.4117,1.9021,0;-6.8501,2.4554,0;-7.0608,1.4778,0;-7.4442,2.0719,0;-1.7333,1.4149,0;-1.412,.785,0;-1.6834,9.6685,0;-.7322,9.3598,0;1.7518,4.4893,0;1.4432,3.5381,0;1.6997,7.1345,0;1.3911,6.1834,0;-1.6707,8.0874,0;-.4734,2.0574,0;.1708,4.4767,0;.7486,7.4432,0;.4999,2.0426,0;.2333,11.1492,0;.4137,10.3022,0;-3.1063,7.7132,0;-3.6861,8.3565,0;-2.0043,3.0094,0;-.1938,8.589,0;.6724,2.9997,0;-.2035,5.9123,0;2.9201,4.0398,0;2.868,6.685,0;
Duplicates	DB05491
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05491.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05491.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05491.sdf