CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5886_p7 (2555)

Formula C₂₇H₄₄NO₃

MW 430.65

InChIKey IQDIERHFZVCNRZ-YPHXTCRFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.0384

PSA 61.97

MR 129.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.38659

PM7_Total_Energy_ev -4978.40641

PM7_Electronic_Energy_ev -52218.66101

PM7_Dipole_Debye 20.7098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.67

PM7_LUMO_Energy_ev -3.247

PM7_COSMO_Area_square_ang 427.01

PM7_COSMO_Volue_cubic_ang 557.77

PM7_Electron_Affinity_ev 3.247

PM7_Ionization_Energy_ev 11.67

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -7.4585

PM7_Electronigativity_ev 7.4585

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 6.604442864775021

OPENEYE_Name (1~{R},2~{S},4~{R},6~{S},9~{S},10~{S},11~{S},14~{S},15~{S},18~{S},20~{S},23~{R},24~{S})-10,20-dihydroxy-6,10,23-trimethyl-4-azoniahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one

SMILES C1(=O)CC2C3CCC4C(C3CC2C5(C1CC(CC5)O)C)C[NH+]6CC(CCC6C4(C)O)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2C[N@H+]2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C

InChI 1/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/fC27H44NO3/h28H/q+1

InChI_3D 1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1

AuxInfo 1/1/N:25,26,27,5,3,4,6,7,8,9,10,2,12,11,20,22,15,17,14,19,16,18,13,1,21,23,24,28,30,29,31/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s7;;;;;s1s9;s2;s3s14;s4;s10s15;s10s14;s11s16s17;s5s12;s6;s7s9;s8s13s18;s16s21;s20;s23;s24;s11s12s21;d1;s22;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s28;/rC:;-.5,.866,0;-1.2226,3.0898,0;-1.3271,4.0844,0;.8909,7.8368,0;.0819,7.249,0;3,0,0;2.5,.866,0;1.5,-.866,0;1.309,2.6831,0;1.2045,4.8532,0;1.909,6.4355,0;1,0,0;0,1.7321,0;-.309,2.6831,0;-.5181,4.6722,0;.5,3.2709,0;1,1.732,0;.3955,4.2654,0;1.8045,7.43,0;.1864,6.2545,0;2.5,-.866,0;1.5,.866,0;-.6226,5.6667,0;3.5502,7.308,0;.5,.866,0;-2.3048,5.1843,0;1.1,5.8477,0;-.5,-.866,0;4.1445,-1.4646,0;-1.3897,7.2396,0;-.883,.5446,0;-.883,1.1874,0;-1.3435,2.6047,0;-1.7213,3.1247,0;-1.8077,3.9465,0;-1.5463,4.5338,0;.5312,8.1841,0;1.1705,8.2513,0;-.3987,7.1112,0;-.1373,7.6984,0;3.383,.3214,0;3.383,-.3214,0;2.4132,1.3584,0;2.9698,1.037,0;1.5868,-1.3584,0;1.0301,-1.037,0;1.559,3.1161,0;1.7658,2.4797,0;1.6851,4.991,0;1.4237,4.4038,0;2.3896,6.5733,0;2.1282,5.9861,0;1.5,0,0;.2939,2.1366,0;-.6806,2.3485,0;-.1136,4.966,0;.0432,3.4743,0;1.4973,1.7843,0;.8522,4.062,0;1.9254,7.9152,0;.5909,6.5483,0;2.4132,-1.3584,0;3.5851,7.8067,0;3.5153,6.8092,0;4.049,7.2731,0;.5,.366,0;.5,1.366,0;0,.866,0;-2.167,4.7037,0;-2.4426,5.6649,0;-2.7854,5.0465,0;4.2313,-1.957,0;-1.8885,7.2744,0;.6955,5.5538,0;

Duplicates ChEBI5886_p7;ChEBI184104_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p7.sdf

Formula	C₂₇H₄₄NO₃
MW	430.65
InChIKey	IQDIERHFZVCNRZ-YPHXTCRFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.0384
PSA	61.97
MR	129.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.38659
PM7_Total_Energy_ev	-4978.40641
PM7_Electronic_Energy_ev	-52218.66101
PM7_Dipole_Debye	20.7098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.67
PM7_LUMO_Energy_ev	-3.247
PM7_COSMO_Area_square_ang	427.01
PM7_COSMO_Volue_cubic_ang	557.77
PM7_Electron_Affinity_ev	3.247
PM7_Ionization_Energy_ev	11.67
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-7.4585
PM7_Electronigativity_ev	7.4585
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	6.604442864775021
OPENEYE_Name	(1~{R},2~{S},4~{R},6~{S},9~{S},10~{S},11~{S},14~{S},15~{S},18~{S},20~{S},23~{R},24~{S})-10,20-dihydroxy-6,10,23-trimethyl-4-azoniahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one
SMILES	C1(=O)CC2C3CCC4C(C3CC2C5(C1CC(CC5)O)C)C[NH+]6CC(CCC6C4(C)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2C[N@H+]2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C
InChI	1/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/fC27H44NO3/h28H/q+1
InChI_3D	1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1
AuxInfo	1/1/N:25,26,27,5,3,4,6,7,8,9,10,2,12,11,20,22,15,17,14,19,16,18,13,1,21,23,24,28,30,29,31/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s7;;;;;s1s9;s2;s3s14;s4;s10s15;s10s14;s11s16s17;s5s12;s6;s7s9;s8s13s18;s16s21;s20;s23;s24;s11s12s21;d1;s22;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s28;/rC:;-.5,.866,0;-1.2226,3.0898,0;-1.3271,4.0844,0;.8909,7.8368,0;.0819,7.249,0;3,0,0;2.5,.866,0;1.5,-.866,0;1.309,2.6831,0;1.2045,4.8532,0;1.909,6.4355,0;1,0,0;0,1.7321,0;-.309,2.6831,0;-.5181,4.6722,0;.5,3.2709,0;1,1.732,0;.3955,4.2654,0;1.8045,7.43,0;.1864,6.2545,0;2.5,-.866,0;1.5,.866,0;-.6226,5.6667,0;3.5502,7.308,0;.5,.866,0;-2.3048,5.1843,0;1.1,5.8477,0;-.5,-.866,0;4.1445,-1.4646,0;-1.3897,7.2396,0;-.883,.5446,0;-.883,1.1874,0;-1.3435,2.6047,0;-1.7213,3.1247,0;-1.8077,3.9465,0;-1.5463,4.5338,0;.5312,8.1841,0;1.1705,8.2513,0;-.3987,7.1112,0;-.1373,7.6984,0;3.383,.3214,0;3.383,-.3214,0;2.4132,1.3584,0;2.9698,1.037,0;1.5868,-1.3584,0;1.0301,-1.037,0;1.559,3.1161,0;1.7658,2.4797,0;1.6851,4.991,0;1.4237,4.4038,0;2.3896,6.5733,0;2.1282,5.9861,0;1.5,0,0;.2939,2.1366,0;-.6806,2.3485,0;-.1136,4.966,0;.0432,3.4743,0;1.4973,1.7843,0;.8522,4.062,0;1.9254,7.9152,0;.5909,6.5483,0;2.4132,-1.3584,0;3.5851,7.8067,0;3.5153,6.8092,0;4.049,7.2731,0;.5,.366,0;.5,1.366,0;0,.866,0;-2.167,4.7037,0;-2.4426,5.6649,0;-2.7854,5.0465,0;4.2313,-1.957,0;-1.8885,7.2744,0;.6955,5.5538,0;
Duplicates	ChEBI5886_p7;ChEBI184104_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p7.sdf