CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182756_p7 (97736)

Formula C₂₄H₃₆NO₅

MW 418.55

InChIKey ZKCSFQZJDZSMCH-WAIIMCFWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.8953

PSA 83.59

MR 116.873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.27197

PM7_Total_Energy_ev -5090.41755

PM7_Electronic_Energy_ev -53327.54412

PM7_Dipole_Debye 10.90304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.204

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 371.14

PM7_COSMO_Volue_cubic_ang 503.81

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 12.204

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -7.7555

PM7_Electronigativity_ev 7.7555

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 6.760456361694954

OPENEYE_Name (1~{R},5~{R},6~{S},9~{R},11~{S},12~{R},14~{R},16~{S})-22-[(1~{S})-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azoniahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-diene-9,12-diol

SMILES C1=C2C34CC=C(C3(CC(C25C6(CCC(O5)(CC6C1)O)C)O)C[NH+](CCO4)C)C(C)O

Canonical_SMILES C[N@@H+]1CCO[C@@]23[C@](C1)(C[C@@H](O)[C@]14C3=CC[C@H]3[C@]4(C)CC[C@](O1)(O)C3)C(=CC2)[C@@H](O)C

InChI 1/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/p+1/fC24H36NO5/h25H/q+1

InChI_3D 1S/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/p+1/t15-,16+,19+,20-,21-,22+,23-,24-/m0/s1

AuxInfo 1/1/N:22,21,23,5,1,2,6,7,8,11,13,9,10,12,24,14,4,3,15,19,18,20,16,17,25,30,28,29,26,27/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s7;;;;;s11;s5s9;s10;s3s6;s3s15;s4s10s12s16;s7s14s17;s8s9;s19;;;s4s22;s11s12s23;s13s16;s17s20;s15;s20;s24;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s29;s30;s25;/rC:;-3.0827,-.5296,0;-.5,-.866,0;-2.9781,-1.5241,0;1,0,0;-2.1691,-.1229,0;1.5,-2.5981,0;2.5,-2.5981,0;2.5,-.866,0;-1.5,-2.5981,0;-3.6472,-.2037,0;-2.9888,-1.8811,0;-2.8209,.3596,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-.866,0;0,-1.732,0;-2,-1.7321,0;1,-1.732,0;3,-1.732,0;2,-1.732,0;-5.0218,-3.3642,0;-5.3941,-.6851,0;-4.2787,-2.6951,0;-3.7219,-1.2009,0;-1.8653,.0648,0;4,-1.732,0;-.8039,-4.3215,0;3.875,-3.2476,0;-3.6095,-3.4383,0;-.25,.433,0;-3.5157,-.2796,0;.9132,.4924,0;1.4698,.171,0;-2.4191,.3101,0;-1.7646,.171,0;1.5868,-3.0905,0;1.0302,-2.7691,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.4132,-.3736,0;2.9698,-.695,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-4.1416,-.2782,0;-3.8298,.2617,0;-2.8062,-2.3465,0;-3.4019,-2.1628,0;-3.1874,.6997,0;-2.5709,.7926,0;1,-.866,0;-.0302,-2.7691,0;2,-1.232,0;2,-2.232,0;2.5,-1.732,0;-4.6872,-3.7358,0;-5.3564,-2.9927,0;-5.3934,-3.6988,0;-5.5415,-1.1629,0;-5.2468,-.2073,0;-5.8719,-.5377,0;-4.6132,-2.3235,0;-.4209,-4.6429,0;4.375,-3.2476,0;-3.764,-3.9138,0;-3.9719,-1.6339,0;

Duplicates ChEBI182756_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182756_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182756_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182756_p7.sdf

Formula	C₂₄H₃₆NO₅
MW	418.55
InChIKey	ZKCSFQZJDZSMCH-WAIIMCFWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.8953
PSA	83.59
MR	116.873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.27197
PM7_Total_Energy_ev	-5090.41755
PM7_Electronic_Energy_ev	-53327.54412
PM7_Dipole_Debye	10.90304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.204
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	371.14
PM7_COSMO_Volue_cubic_ang	503.81
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	12.204
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-7.7555
PM7_Electronigativity_ev	7.7555
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	6.760456361694954
OPENEYE_Name	(1~{R},5~{R},6~{S},9~{R},11~{S},12~{R},14~{R},16~{S})-22-[(1~{S})-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azoniahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-diene-9,12-diol
SMILES	C1=C2C34CC=C(C3(CC(C25C6(CCC(O5)(CC6C1)O)C)O)C[NH+](CCO4)C)C(C)O
Canonical_SMILES	C[N@@H+]1CCO[C@@]23[C@](C1)(C[C@@H](O)[C@]14C3=CC[C@H]3[C@]4(C)CC[C@](O1)(O)C3)C(=CC2)[C@@H](O)C
InChI	1/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/p+1/fC24H36NO5/h25H/q+1
InChI_3D	1S/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/p+1/t15-,16+,19+,20-,21-,22+,23-,24-/m0/s1
AuxInfo	1/1/N:22,21,23,5,1,2,6,7,8,11,13,9,10,12,24,14,4,3,15,19,18,20,16,17,25,30,28,29,26,27/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s7;;;;;s11;s5s9;s10;s3s6;s3s15;s4s10s12s16;s7s14s17;s8s9;s19;;;s4s22;s11s12s23;s13s16;s17s20;s15;s20;s24;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s29;s30;s25;/rC:;-3.0827,-.5296,0;-.5,-.866,0;-2.9781,-1.5241,0;1,0,0;-2.1691,-.1229,0;1.5,-2.5981,0;2.5,-2.5981,0;2.5,-.866,0;-1.5,-2.5981,0;-3.6472,-.2037,0;-2.9888,-1.8811,0;-2.8209,.3596,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-.866,0;0,-1.732,0;-2,-1.7321,0;1,-1.732,0;3,-1.732,0;2,-1.732,0;-5.0218,-3.3642,0;-5.3941,-.6851,0;-4.2787,-2.6951,0;-3.7219,-1.2009,0;-1.8653,.0648,0;4,-1.732,0;-.8039,-4.3215,0;3.875,-3.2476,0;-3.6095,-3.4383,0;-.25,.433,0;-3.5157,-.2796,0;.9132,.4924,0;1.4698,.171,0;-2.4191,.3101,0;-1.7646,.171,0;1.5868,-3.0905,0;1.0302,-2.7691,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.4132,-.3736,0;2.9698,-.695,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-4.1416,-.2782,0;-3.8298,.2617,0;-2.8062,-2.3465,0;-3.4019,-2.1628,0;-3.1874,.6997,0;-2.5709,.7926,0;1,-.866,0;-.0302,-2.7691,0;2,-1.232,0;2,-2.232,0;2.5,-1.732,0;-4.6872,-3.7358,0;-5.3564,-2.9927,0;-5.3934,-3.6988,0;-5.5415,-1.1629,0;-5.2468,-.2073,0;-5.8719,-.5377,0;-4.6132,-2.3235,0;-.4209,-4.6429,0;4.375,-3.2476,0;-3.764,-3.9138,0;-3.9719,-1.6339,0;
Duplicates	ChEBI182756_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182756_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182756_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182756_p7.sdf