CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10095_s0_p0 (4647)

Formula C₃₀H₃₉N₉O₆

MW 621.7

InChIKey DLELKZFCVLJXKZ-AVRMEYHINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 15

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.23

logP 4.5829

PSA 250.54

MR 169.611

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.00363

PM7_Total_Energy_ev -7658.50216

PM7_Electronic_Energy_ev -79983.42496

PM7_Dipole_Debye 1.19686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 610.66

PM7_COSMO_Volue_cubic_ang 748.9

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.2397440974866716

OPENEYE_Name benzyl ~{N}-[(1~{S})-4-guanidino-1-[[(1~{S})-4-guanidino-1-[(4-methyl-2-oxo-chromen-7-yl)carbamoyl]butyl]carbamoyl]butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)Nc2ccc3c(c2)oc(=O)cc3C)CCCNC(=N)N)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)OCc1ccccc1

InChI 1/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/f/h31,33,35-39H,32,34H2

InChI_3D 1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23-/m0/s1

AuxInfo 1/1/N:21,1,2,3,23,24,5,6,25,26,7,4,27,28,13,8,22,14,10,11,9,29,30,12,15,16,17,18,19,20,31,33,32,34,37,38,35,36,39,40,41,42,43,45,44/E:(3,4)(7,8)(31,32)(33,34)/F:m/E:(3,4)(7,8)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;;s9d13;s13;;;;;;s14;s10;;;s23;s24;s23;s24;s16s25;s17s26;w18;w19;s18;s19;s11s16;s17s29;s18s27;s19s28;s20s30;d15;d16;d17;d20;s12s15;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;/rC:-3.071,-6.3068,0;-2.571,-5.4407,0;-4.071,-6.3127,0;.868,-.4978,0;-3.0762,-4.5717,0;-4.5762,-5.4437,0;;.868,1.5138,0;1.736,-.0012,0;-4.0814,-4.5687,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;-4.097,.6274,0;.39,4.971,0;-8.929,1.2469,0;-4.5892,-1.9722,0;2.5999,-1.5032,0;-4.584,-3.7042,0;-1.6048,3.233,0;-6.3294,.7547,0;-2.1022,2.3654,0;-5.4619,.2573,0;-1.1074,4.1005,0;-7.1969,1.2521,0;-2.5996,1.4979,0;-4.5944,-.2401,0;.8926,4.1065,0;-8.926,.2469,0;.8874,5.8385,0;-9.7965,1.7443,0;-.8675,1.5031,0;-3.097,.6304,0;-.61,4.968,0;-8.0644,1.7495,0;-5.0918,-1.1076,0;4.3446,1.5014,0;-1.729,.0005,0;-4.5996,1.4919,0;-3.5892,-1.9692,0;2.6052,1.5109,0;-5.0866,-2.8397,0;-2.8197,-6.739,0;-2.071,-5.4399,0;-4.3191,-6.7468,0;.8677,-.9978,0;-2.8263,-4.1386,0;-5.0762,-5.4466,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-4.1517,-3.4529,0;-5.0162,-3.9555,0;-1.171,2.9843,0;-2.0385,3.4817,0;-6.5781,.3209,0;-6.0807,1.1884,0;-2.5359,2.6141,0;-1.6684,2.1167,0;-5.7106,-.1765,0;-5.2132,.691,0;-.6736,3.8518,0;-1.5411,4.3492,0;-7.4456,.8183,0;-6.9482,1.6858,0;-3.0333,1.7466,0;-4.1606,-.4888,0;.6439,3.6727,0;-8.4922,-.0018,0;1.3874,5.84,0;.6361,6.2708,0;-10.2287,1.493,0;-9.798,2.2443,0;-.869,2.0031,0;-2.8457,.1981,0;-.8613,5.4003,0;-8.0659,2.2495,0;-5.5918,-1.1091,0;

Duplicates ChEBI10095_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p0.sdf

Formula	C₃₀H₃₉N₉O₆
MW	621.7
InChIKey	DLELKZFCVLJXKZ-AVRMEYHINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	15
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.23
logP	4.5829
PSA	250.54
MR	169.611
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.00363
PM7_Total_Energy_ev	-7658.50216
PM7_Electronic_Energy_ev	-79983.42496
PM7_Dipole_Debye	1.19686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	610.66
PM7_COSMO_Volue_cubic_ang	748.9
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.2397440974866716
OPENEYE_Name	benzyl ~{N}-[(1~{S})-4-guanidino-1-[[(1~{S})-4-guanidino-1-[(4-methyl-2-oxo-chromen-7-yl)carbamoyl]butyl]carbamoyl]butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)Nc2ccc3c(c2)oc(=O)cc3C)CCCNC(=N)N)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)OCc1ccccc1
InChI	1/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/f/h31,33,35-39H,32,34H2
InChI_3D	1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23-/m0/s1
AuxInfo	1/1/N:21,1,2,3,23,24,5,6,25,26,7,4,27,28,13,8,22,14,10,11,9,29,30,12,15,16,17,18,19,20,31,33,32,34,37,38,35,36,39,40,41,42,43,45,44/E:(3,4)(7,8)(31,32)(33,34)/F:m/E:(3,4)(7,8)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;;s9d13;s13;;;;;;s14;s10;;;s23;s24;s23;s24;s16s25;s17s26;w18;w19;s18;s19;s11s16;s17s29;s18s27;s19s28;s20s30;d15;d16;d17;d20;s12s15;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;/rC:-3.071,-6.3068,0;-2.571,-5.4407,0;-4.071,-6.3127,0;.868,-.4978,0;-3.0762,-4.5717,0;-4.5762,-5.4437,0;;.868,1.5138,0;1.736,-.0012,0;-4.0814,-4.5687,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;-4.097,.6274,0;.39,4.971,0;-8.929,1.2469,0;-4.5892,-1.9722,0;2.5999,-1.5032,0;-4.584,-3.7042,0;-1.6048,3.233,0;-6.3294,.7547,0;-2.1022,2.3654,0;-5.4619,.2573,0;-1.1074,4.1005,0;-7.1969,1.2521,0;-2.5996,1.4979,0;-4.5944,-.2401,0;.8926,4.1065,0;-8.926,.2469,0;.8874,5.8385,0;-9.7965,1.7443,0;-.8675,1.5031,0;-3.097,.6304,0;-.61,4.968,0;-8.0644,1.7495,0;-5.0918,-1.1076,0;4.3446,1.5014,0;-1.729,.0005,0;-4.5996,1.4919,0;-3.5892,-1.9692,0;2.6052,1.5109,0;-5.0866,-2.8397,0;-2.8197,-6.739,0;-2.071,-5.4399,0;-4.3191,-6.7468,0;.8677,-.9978,0;-2.8263,-4.1386,0;-5.0762,-5.4466,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-4.1517,-3.4529,0;-5.0162,-3.9555,0;-1.171,2.9843,0;-2.0385,3.4817,0;-6.5781,.3209,0;-6.0807,1.1884,0;-2.5359,2.6141,0;-1.6684,2.1167,0;-5.7106,-.1765,0;-5.2132,.691,0;-.6736,3.8518,0;-1.5411,4.3492,0;-7.4456,.8183,0;-6.9482,1.6858,0;-3.0333,1.7466,0;-4.1606,-.4888,0;.6439,3.6727,0;-8.4922,-.0018,0;1.3874,5.84,0;.6361,6.2708,0;-10.2287,1.493,0;-9.798,2.2443,0;-.869,2.0031,0;-2.8457,.1981,0;-.8613,5.4003,0;-8.0659,2.2495,0;-5.5918,-1.1091,0;
Duplicates	ChEBI10095_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p0.sdf