CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5619_p7 (2395)

Formula C₃₇H₄₂N₄O₇

MW 654.76

InChIKey SFSFAWRKKRGBKI-WUMXAZJWNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 10

Number_Bonds 99

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.63

logP 3.6261

PSA 114.49

MR 191.299

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.61951

PM7_Total_Energy_ev -7906.77665

PM7_Electronic_Energy_ev -99663.51732

PM7_Dipole_Debye 15.87038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.8

PM7_LUMO_Energy_ev -5.749

PM7_COSMO_Area_square_ang 515.35

PM7_COSMO_Volue_cubic_ang 755.45

PM7_Electron_Affinity_ev 5.749

PM7_Ionization_Energy_ev 12.8

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -9.2745

PM7_Electronigativity_ev 9.2745

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 12.199170365905545

OPENEYE_Name (1~{R},12~{R},15~{R})-12-[(1~{S},4~{R},12~{R},15~{R},16~{S})-7,8-dimethoxy-5-methyl-18-oxo-17-oxa-5-aza-15-azoniahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-2,6,8,10-tetraen-9-yl]-7-hydroxy-15-methyl-5-aza-15-azoniatetracyclo[10.3.1.0^{1,5}.0^{6,11}]hexadeca-6(11),7,9-triene-4,16-dione

SMILES c1cc2c(c(c1)O)N3C(=O)CCC34C(=O)C2(CC[NH+]4C)c5cc6c(c(c5OC)OC)N(C7C68CC[NH+]9C81C(C=C7)(CC(=O)O1)CCC9)C

Canonical_SMILES COc1c2N(C)[C@H]3[C@]4(c2cc(c1OC)[C@@]12CC[N@H+]([C@]5(C2=O)N(c2c1cccc2O)C(=O)CC5)C)CC[N@@H+]1[C@]24OC(=O)C[C@]2(C=C3)CCC1

InChI 1/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/p+2/fC37H42N4O7/h38,40H/q+2

InChI_3D 1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/p+2/t25-,33-,34-,35-,36+,37+/m1/s1

AuxInfo 1/1/N:35,34,36,37,1,21,2,3,13,18,22,14,20,23,24,25,26,27,4,19,5,6,7,10,28,16,17,8,9,11,12,15,31,29,30,32,33,41,39,40,38,46,43,44,42,47,48,45/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d5;s6;d3s8;d7;d9s11;;d13;;;;s16;s17;s18;;s21;;;s21;s23;s24;s13;s5s7s15s23;s6s24s28;s14s19s22;s15s20;s30s31;;;;;s8s16s32;s9s28s34;s25s27s33;s26s32s35;d15;d16;d17;s17s33;s10;s11s36;s12s37;s1;s2;s3;s4;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s46;s40;s41;/rC:;-.5,.866,0;1,0,0;-2.6177,1.4458,0;0,1.7321,0;-3.6092,1.3152,0;-2.235,2.3697,0;1,1.7321,0;-4.2179,2.1086,0;1.5,.866,0;-2.8438,3.163,0;-3.8352,3.0325,0;-5.8598,.0868,0;-5.6263,-.8856,0;0,3.4641,0;2.4781,2.806,0;-5.3641,.2908,0;2.5827,3.8005,0;-5.5463,-.6924,0;1.6691,4.2072,0;-3.0811,-2.2864,0;-4.078,-2.208,0;-.2412,3.564,0;-3.3229,1.0136,0;-2.5147,-1.4623,0;.6248,4.064,0;-2.5625,.3642,0;-5.1344,.7751,0;-.5,2.5981,0;-4.1756,.4911,0;-4.6675,-1.1696,0;1,3.4641,0;-3.9421,-.4812,0;-5.9847,2.3412,0;1.5908,5.5552,0;-3.0699,4.8802,0;-5.892,4.2903,0;1.5,2.5981,0;-5.1606,1.7748,0;-2.9452,-.5597,0;1.5908,3.8052,0;-.5,4.3301,0;3.2213,2.1369,0;-6.0524,1.0162,0;-4.3726,.4213,0;2.5,.866,0;-2.4611,4.0869,0;-4.9006,4.4209,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-2.3133,1.0491,0;-6.3392,.2288,0;-5.989,-1.2298,0;2.7372,4.276,0;3.0718,3.6966,0;-5.7377,-1.1544,0;-6.0257,-.5504,0;1.2646,4.5011,0;1.9191,4.6403,0;-2.6261,-2.4938,0;-3.2063,-2.7705,0;-4.0301,-2.7057,0;-4.5598,-2.3416,0;-.7412,3.564,0;-.3706,4.047,0;-3.6273,1.4103,0;-2.9602,1.3578,0;-2.1076,-1.1719,0;-2.1581,-1.8127,0;.2713,4.4176,0;.8748,4.497,0;-2.2793,.7762,0;-2.1231,.1256,0;-4.7377,1.0795,0;-6.2679,1.9291,0;-5.7015,2.7533,0;-6.3967,2.6244,0;2.0908,5.5552,0;1.0908,5.5552,0;1.5908,6.0552,0;-2.6732,5.1846,0;-3.4665,4.5759,0;-3.3742,5.2769,0;-5.8267,3.7946,0;-5.9573,4.786,0;-6.3877,4.2251,0;2.75,.433,0;-3.2284,-.9718,0;2.0737,3.9346,0;

Duplicates ChEBI5619_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5619_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5619_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5619_p7.sdf

Formula	C₃₇H₄₂N₄O₇
MW	654.76
InChIKey	SFSFAWRKKRGBKI-WUMXAZJWNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	10
Number_Bonds	99
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.63
logP	3.6261
PSA	114.49
MR	191.299
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.61951
PM7_Total_Energy_ev	-7906.77665
PM7_Electronic_Energy_ev	-99663.51732
PM7_Dipole_Debye	15.87038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.8
PM7_LUMO_Energy_ev	-5.749
PM7_COSMO_Area_square_ang	515.35
PM7_COSMO_Volue_cubic_ang	755.45
PM7_Electron_Affinity_ev	5.749
PM7_Ionization_Energy_ev	12.8
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-9.2745
PM7_Electronigativity_ev	9.2745
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	12.199170365905545
OPENEYE_Name	(1~{R},12~{R},15~{R})-12-[(1~{S},4~{R},12~{R},15~{R},16~{S})-7,8-dimethoxy-5-methyl-18-oxo-17-oxa-5-aza-15-azoniahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-2,6,8,10-tetraen-9-yl]-7-hydroxy-15-methyl-5-aza-15-azoniatetracyclo[10.3.1.0^{1,5}.0^{6,11}]hexadeca-6(11),7,9-triene-4,16-dione
SMILES	c1cc2c(c(c1)O)N3C(=O)CCC34C(=O)C2(CC[NH+]4C)c5cc6c(c(c5OC)OC)N(C7C68CC[NH+]9C81C(C=C7)(CC(=O)O1)CCC9)C
Canonical_SMILES	COc1c2N(C)[C@H]3[C@]4(c2cc(c1OC)[C@@]12CC[N@H+]([C@]5(C2=O)N(c2c1cccc2O)C(=O)CC5)C)CC[N@@H+]1[C@]24OC(=O)C[C@]2(C=C3)CCC1
InChI	1/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/p+2/fC37H42N4O7/h38,40H/q+2
InChI_3D	1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/p+2/t25-,33-,34-,35-,36+,37+/m1/s1
AuxInfo	1/1/N:35,34,36,37,1,21,2,3,13,18,22,14,20,23,24,25,26,27,4,19,5,6,7,10,28,16,17,8,9,11,12,15,31,29,30,32,33,41,39,40,38,46,43,44,42,47,48,45/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d5;s6;d3s8;d7;d9s11;;d13;;;;s16;s17;s18;;s21;;;s21;s23;s24;s13;s5s7s15s23;s6s24s28;s14s19s22;s15s20;s30s31;;;;;s8s16s32;s9s28s34;s25s27s33;s26s32s35;d15;d16;d17;s17s33;s10;s11s36;s12s37;s1;s2;s3;s4;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s46;s40;s41;/rC:;-.5,.866,0;1,0,0;-2.6177,1.4458,0;0,1.7321,0;-3.6092,1.3152,0;-2.235,2.3697,0;1,1.7321,0;-4.2179,2.1086,0;1.5,.866,0;-2.8438,3.163,0;-3.8352,3.0325,0;-5.8598,.0868,0;-5.6263,-.8856,0;0,3.4641,0;2.4781,2.806,0;-5.3641,.2908,0;2.5827,3.8005,0;-5.5463,-.6924,0;1.6691,4.2072,0;-3.0811,-2.2864,0;-4.078,-2.208,0;-.2412,3.564,0;-3.3229,1.0136,0;-2.5147,-1.4623,0;.6248,4.064,0;-2.5625,.3642,0;-5.1344,.7751,0;-.5,2.5981,0;-4.1756,.4911,0;-4.6675,-1.1696,0;1,3.4641,0;-3.9421,-.4812,0;-5.9847,2.3412,0;1.5908,5.5552,0;-3.0699,4.8802,0;-5.892,4.2903,0;1.5,2.5981,0;-5.1606,1.7748,0;-2.9452,-.5597,0;1.5908,3.8052,0;-.5,4.3301,0;3.2213,2.1369,0;-6.0524,1.0162,0;-4.3726,.4213,0;2.5,.866,0;-2.4611,4.0869,0;-4.9006,4.4209,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-2.3133,1.0491,0;-6.3392,.2288,0;-5.989,-1.2298,0;2.7372,4.276,0;3.0718,3.6966,0;-5.7377,-1.1544,0;-6.0257,-.5504,0;1.2646,4.5011,0;1.9191,4.6403,0;-2.6261,-2.4938,0;-3.2063,-2.7705,0;-4.0301,-2.7057,0;-4.5598,-2.3416,0;-.7412,3.564,0;-.3706,4.047,0;-3.6273,1.4103,0;-2.9602,1.3578,0;-2.1076,-1.1719,0;-2.1581,-1.8127,0;.2713,4.4176,0;.8748,4.497,0;-2.2793,.7762,0;-2.1231,.1256,0;-4.7377,1.0795,0;-6.2679,1.9291,0;-5.7015,2.7533,0;-6.3967,2.6244,0;2.0908,5.5552,0;1.0908,5.5552,0;1.5908,6.0552,0;-2.6732,5.1846,0;-3.4665,4.5759,0;-3.3742,5.2769,0;-5.8267,3.7946,0;-5.9573,4.786,0;-6.3877,4.2251,0;2.75,.433,0;-3.2284,-.9718,0;2.0737,3.9346,0;
Duplicates	ChEBI5619_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5619_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5619_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5619_p7.sdf