CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10095_s0_p7 (4648)

Formula C₃₀H₄₁N₉O₆

MW 623.71

InChIKey DLELKZFCVLJXKZ-QNZJYTMBNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 15

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.23

logP 5.0113

PSA 254.88

MR 171.536

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.5431

PM7_Total_Energy_ev -7673.50715

PM7_Electronic_Energy_ev -80602.62307

PM7_Dipole_Debye 20.33822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.805

PM7_LUMO_Energy_ev -5.605

PM7_COSMO_Area_square_ang 621.93

PM7_COSMO_Volue_cubic_ang 753.34

PM7_Electron_Affinity_ev 5.605

PM7_Ionization_Energy_ev 12.805

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -9.205

PM7_Electronigativity_ev 9.205

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 11.768336805555556

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(benzyloxycarbonylamino)pentanoyl]amino]-5-[(4-methyl-2-oxo-chromen-7-yl)amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)Nc2ccc3c(c2)oc(=O)cc3C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=[NH2])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)/p+2/fC30H41N9O6/h35-39H,31-34H2/q+2

InChI_3D 1S/C30H41N9O6/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/h2-4,7-8,11-12,15-16,22-23,35-36H,5-6,9-10,13-14,17,31-34H2,1H3,(H,37,41)(H,38,42)(H,39,43)/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:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;;s9d13;s13;;;;;;s14;s10;;;s23;s24;s23;s24;s16s25;s17s26;d18;d19;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;s31;s32;/rC:-6.9492,7.9953,0;-6.0802,7.5004,0;-7.8152,7.4952,0;.868,-.4978,0;-6.0772,6.4952,0;-7.8122,6.49,0;;.868,1.5138,0;1.736,-.0012,0;-6.9432,5.9849,0;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;-4.3316,1.4927,0;-1.1125,5.8325,0;-8.1887,-1.483,0;-6.0696,3.4875,0;2.5999,-1.5032,0;-6.9402,4.9849,0;-1.6048,3.233,0;-6.1939,.2551,0;-2.1022,2.3654,0;-5.6965,1.1226,0;-1.1074,4.1005,0;-6.6913,-.6124,0;-2.5996,1.4979,0;-5.1991,1.9901,0;-2.1125,5.8295,0;-8.6913,-.6184,0;-.6151,6.7,0;-8.6861,-2.3505,0;-.8675,1.5031,0;-3.4671,1.9953,0;-.61,4.968,0;-7.1887,-1.48,0;-6.0666,2.4875,0;4.3446,1.5014,0;-1.729,.0005,0;-4.3286,.4927,0;-5.2051,3.9901,0;2.6052,1.5109,0;-6.9372,3.9849,0;-6.9507,8.4953,0;-5.6483,7.7523,0;-8.2486,7.7445,0;.8677,-.9978,0;-5.6427,6.2478,0;-8.2452,6.24,0;-.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;-6.4402,4.9864,0;-7.4402,4.9834,0;-2.0385,3.4817,0;-1.171,2.9843,0;-6.6277,.5038,0;-5.7602,.0064,0;-1.6684,2.1167,0;-2.5359,2.6141,0;-6.1303,1.3713,0;-5.2628,.8739,0;-1.5411,4.3492,0;-.6736,3.8518,0;-7.1251,-.3637,0;-6.2576,-.8611,0;-2.8483,1.0642,0;-4.9504,2.4239,0;-2.3612,5.3958,0;-8.4426,-.1847,0;-.1151,6.7015,0;-.8664,7.1323,0;-9.1861,-2.352,0;-8.4348,-2.7827,0;-.869,2.0031,0;-3.4686,2.4953,0;-.11,4.9695,0;-6.9374,-1.9122,0;-6.4989,2.2362,0;-2.3638,6.2618,0;-9.1913,-.6199,0;

Duplicates ChEBI10095_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p7.sdf

Formula	C₃₀H₄₁N₉O₆
MW	623.71
InChIKey	DLELKZFCVLJXKZ-QNZJYTMBNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	15
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.23
logP	5.0113
PSA	254.88
MR	171.536
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.5431
PM7_Total_Energy_ev	-7673.50715
PM7_Electronic_Energy_ev	-80602.62307
PM7_Dipole_Debye	20.33822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.805
PM7_LUMO_Energy_ev	-5.605
PM7_COSMO_Area_square_ang	621.93
PM7_COSMO_Volue_cubic_ang	753.34
PM7_Electron_Affinity_ev	5.605
PM7_Ionization_Energy_ev	12.805
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-9.205
PM7_Electronigativity_ev	9.205
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	11.768336805555556
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(benzyloxycarbonylamino)pentanoyl]amino]-5-[(4-methyl-2-oxo-chromen-7-yl)amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)Nc2ccc3c(c2)oc(=O)cc3C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=[NH2])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)/p+2/fC30H41N9O6/h35-39H,31-34H2/q+2
InChI_3D	1S/C30H41N9O6/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/h2-4,7-8,11-12,15-16,22-23,35-36H,5-6,9-10,13-14,17,31-34H2,1H3,(H,37,41)(H,38,42)(H,39,43)/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:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;;s9d13;s13;;;;;;s14;s10;;;s23;s24;s23;s24;s16s25;s17s26;d18;d19;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;s31;s32;/rC:-6.9492,7.9953,0;-6.0802,7.5004,0;-7.8152,7.4952,0;.868,-.4978,0;-6.0772,6.4952,0;-7.8122,6.49,0;;.868,1.5138,0;1.736,-.0012,0;-6.9432,5.9849,0;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;-4.3316,1.4927,0;-1.1125,5.8325,0;-8.1887,-1.483,0;-6.0696,3.4875,0;2.5999,-1.5032,0;-6.9402,4.9849,0;-1.6048,3.233,0;-6.1939,.2551,0;-2.1022,2.3654,0;-5.6965,1.1226,0;-1.1074,4.1005,0;-6.6913,-.6124,0;-2.5996,1.4979,0;-5.1991,1.9901,0;-2.1125,5.8295,0;-8.6913,-.6184,0;-.6151,6.7,0;-8.6861,-2.3505,0;-.8675,1.5031,0;-3.4671,1.9953,0;-.61,4.968,0;-7.1887,-1.48,0;-6.0666,2.4875,0;4.3446,1.5014,0;-1.729,.0005,0;-4.3286,.4927,0;-5.2051,3.9901,0;2.6052,1.5109,0;-6.9372,3.9849,0;-6.9507,8.4953,0;-5.6483,7.7523,0;-8.2486,7.7445,0;.8677,-.9978,0;-5.6427,6.2478,0;-8.2452,6.24,0;-.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;-6.4402,4.9864,0;-7.4402,4.9834,0;-2.0385,3.4817,0;-1.171,2.9843,0;-6.6277,.5038,0;-5.7602,.0064,0;-1.6684,2.1167,0;-2.5359,2.6141,0;-6.1303,1.3713,0;-5.2628,.8739,0;-1.5411,4.3492,0;-.6736,3.8518,0;-7.1251,-.3637,0;-6.2576,-.8611,0;-2.8483,1.0642,0;-4.9504,2.4239,0;-2.3612,5.3958,0;-8.4426,-.1847,0;-.1151,6.7015,0;-.8664,7.1323,0;-9.1861,-2.352,0;-8.4348,-2.7827,0;-.869,2.0031,0;-3.4686,2.4953,0;-.11,4.9695,0;-6.9374,-1.9122,0;-6.4989,2.2362,0;-2.3638,6.2618,0;-9.1913,-.6199,0;
Duplicates	ChEBI10095_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10095_s0_p7.sdf